11230 lines
482 KiB
Plaintext
11230 lines
482 KiB
Plaintext
Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Task server running : tcp://10.131.13.45:41279
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Task server running : tcp://10.131.13.30:41279
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Task server running : tcp://10.131.13.36:41279
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Task server running : tcp://10.131.13.40:41279
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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|
===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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|
===============
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Quantum Package
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|
===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Date: 14/05/2021 14:51:33
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===============
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Quantum Package
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|
===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Task server running : tcp://10.131.13.27:41279
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Task server running : tcp://10.131.13.44:41279
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Task server running : tcp://10.131.13.28:41279
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Task server running : tcp://10.131.13.38:41279
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Date: 14/05/2021 14:51:33
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|
===============
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Quantum Package
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|
===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Task server running : tcp://10.131.13.32:41279
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Task server running : tcp://10.131.13.31:41279
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Task server running : tcp://10.131.13.43:41279
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Task server running : tcp://10.131.13.34:41279
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Task server running : tcp://10.131.13.46:41279
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Task server running : tcp://10.131.13.33:41279
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Task server running : tcp://10.131.13.25:41279
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Task server running : tcp://10.131.13.35:41279
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Task server running : tcp://10.131.13.47:41279
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Task server running : tcp://10.131.13.41:41279
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Task server running : tcp://10.131.13.26:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.035163 s ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.033929 s ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000305 s ] [ CPU TIME: 0.035240 s ] <<<<< ..
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* mo_num 94
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MO map initialized: 9970345
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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MO map initialized: 9970345
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.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041725 s ] [ CPU TIME: 0.451686 s ] <<<<< ..
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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MO map initialized: 9970345
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.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057092 s ] [ CPU TIME: 2.403300 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074234 s ] [ CPU TIME: 4.264507 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.032607 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049712 s ] [ CPU TIME: 1.290914 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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* mo_num 94
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.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055438 s ] [ CPU TIME: 2.019424 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071340 s ] [ CPU TIME: 4.209806 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000308 s ] [ CPU TIME: 0.033614 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089811 s ] [ CPU TIME: 6.241191 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061054 s ] [ CPU TIME: 2.715091 s ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068085 s ] [ CPU TIME: 3.625497 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084048 s ] [ CPU TIME: 5.827557 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101347 s ] [ CPU TIME: 7.705394 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.032188 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000221 s ] [ CPU TIME: 0.032511 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110166 s ] [ CPU TIME: 8.826151 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000433 s ] [ CPU TIME: 0.034807 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100316 s ] [ CPU TIME: 7.888396 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084781 s ] [ CPU TIME: 5.739146 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000268 s ] [ CPU TIME: 0.033393 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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* mo_num 94
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.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102098 s ] [ CPU TIME: 8.116300 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086603 s ] [ CPU TIME: 5.972208 s ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119710 s ] [ CPU TIME: 10.033346 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000278 s ] [ CPU TIME: 0.034251 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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* mo_num 94
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.. >>>>> [ WALL TIME: 0.103686 s ] [ CPU TIME: 8.318433 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088198 s ] [ CPU TIME: 6.175052 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121526 s ] [ CPU TIME: 10.261264 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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MO map initialized: 9970345
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.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123142 s ] [ CPU TIME: 10.469868 s ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016327 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041456 s ] [ CPU TIME: 0.376477 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109261 s ] [ CPU TIME: 8.986783 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093500 s ] [ CPU TIME: 6.812160 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128014 s ] [ CPU TIME: 11.043324 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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MO map initialized: 9970345
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.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046315 s ] [ CPU TIME: 0.995744 s ] <<<<< ..
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* N_int 2
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.043092 s ] [ CPU TIME: 0.440098 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.099418 s ] [ CPU TIME: 7.542561 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.115339 s ] [ CPU TIME: 9.735641 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.133339 s ] [ CPU TIME: 11.697695 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.050944 s ] [ CPU TIME: 1.584633 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.059238 s ] [ CPU TIME: 2.634635 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.125519 s ] [ CPU TIME: 10.977404 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ WALL TIME: 0.054462 s ] [ CPU TIME: 1.884387 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.147430 s ] [ CPU TIME: 13.432644 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.131054 s ] [ CPU TIME: 11.680773 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.034746 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.119526 s ] [ CPU TIME: 10.034832 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000287 s ] [ CPU TIME: 0.032775 s ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.123695 s ] [ CPU TIME: 10.565213 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.017113 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.142754 s ] [ CPU TIME: 13.160485 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016342 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.159792 s ] [ CPU TIME: 15.002836 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.044063 s ] [ CPU TIME: 0.920914 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.042363 s ] [ CPU TIME: 0.618392 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.072498 s ] [ CPU TIME: 4.174886 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.054409 s ] [ CPU TIME: 0.945316 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
* mo_num 94
|
|
|
|
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.080339 s ] [ CPU TIME: 5.310379 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016376 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.047189 s ] [ CPU TIME: 1.309671 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.034923 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.051404 s ] [ CPU TIME: 1.856118 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.080716 s ] [ CPU TIME: 5.222119 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.065731 s ] [ CPU TIME: 2.374627 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017078 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.143014 s ] [ CPU TIME: 13.011726 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.096268 s ] [ CPU TIME: 7.331710 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000381 s ] [ CPU TIME: 0.034993 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017136 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.180241 s ] [ CPU TIME: 17.593630 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.097917 s ] [ CPU TIME: 7.543934 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.067380 s ] [ CPU TIME: 3.885427 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
* mo_num 94
|
|
|
|
.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.077312 s ] [ CPU TIME: 2.502339 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
* mo_num 94
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.084100 s ] [ CPU TIME: 4.707240 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016571 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.072346 s ] [ CPU TIME: 4.506770 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
* N_int 2
|
|
.. >>>>> [ WALL TIME: 0.104382 s ] [ CPU TIME: 8.219613 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.077283 s ] [ CPU TIME: 5.143710 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
|
|
.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.113290 s ] [ CPU TIME: 9.450324 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.108713 s ] [ CPU TIME: 8.770000 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000296 s ] [ CPU TIME: 0.035669 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.110482 s ] [ CPU TIME: 8.993598 s ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016350 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.048458 s ] [ CPU TIME: 0.432138 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.096753 s ] [ CPU TIME: 6.315082 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.120798 s ] [ CPU TIME: 10.382872 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016571 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.086349 s ] [ CPU TIME: 6.285875 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.090571 s ] [ CPU TIME: 6.825914 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.118556 s ] [ CPU TIME: 9.988781 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.092744 s ] [ CPU TIME: 7.102243 s ] <<<<< ..
|
|
|
|
* mo_num 94
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.035641 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.103757 s ] [ CPU TIME: 7.199100 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.105267 s ] [ CPU TIME: 7.390644 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000297 s ] [ CPU TIME: 0.036617 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.126321 s ] [ CPU TIME: 10.955163 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016571 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
* mo_num 94
|
|
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.095439 s ] [ CPU TIME: 7.440648 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.109917 s ] [ CPU TIME: 7.984117 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ WALL TIME: 0.063027 s ] [ CPU TIME: 2.266915 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.108263 s ] [ CPU TIME: 6.432824 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000266 s ] [ CPU TIME: 0.034587 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.109068 s ] [ CPU TIME: 9.172618 s ] <<<<< ..
|
|
|
|
|
|
* mo_num 94
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.058749 s ] [ CPU TIME: 0.785453 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.143322 s ] [ CPU TIME: 13.193796 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
|
|
|
|
* mo_num 94
|
|
.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.147350 s ] [ CPU TIME: 13.706109 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.051282 s ] [ CPU TIME: 0.919866 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.077624 s ] [ CPU TIME: 4.123008 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.214397 s ] [ CPU TIME: 18.143096 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.218224 s ] [ CPU TIME: 18.635329 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.051161 s ] [ CPU TIME: 0.707398 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
* mo_num 94
|
|
MO map initialized: 9970345
|
|
|
|
.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.100200 s ] [ CPU TIME: 6.987610 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.048521 s ] [ CPU TIME: 0.924063 s ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016369 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.053508 s ] [ CPU TIME: 0.646761 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.155828 s ] [ CPU TIME: 15.103426 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016861 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.187962 s ] [ CPU TIME: 18.718943 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.160133 s ] [ CPU TIME: 15.608953 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.170502 s ] [ CPU TIME: 15.627061 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.158602 s ] [ CPU TIME: 15.380265 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.017113 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.260088 s ] [ CPU TIME: 23.953033 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.193993 s ] [ CPU TIME: 19.624084 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.157308 s ] [ CPU TIME: 15.293992 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016567 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.110559 s ] [ CPU TIME: 7.363666 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
|
|
.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.277799 s ] [ CPU TIME: 25.761657 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.245485 s ] [ CPU TIME: 21.678477 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.190390 s ] [ CPU TIME: 19.028228 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.158871 s ] [ CPU TIME: 15.490064 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.069876 s ] [ CPU TIME: 3.637308 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.099947 s ] [ CPU TIME: 7.096607 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
* N_int 2
|
|
|
|
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.161785 s ] [ CPU TIME: 15.787454 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016792 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.127171 s ] [ CPU TIME: 10.410510 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.069148 s ] [ CPU TIME: 2.632412 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.174861 s ] [ CPU TIME: 16.160641 s ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016567 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.263813 s ] [ CPU TIME: 24.427219 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.164736 s ] [ CPU TIME: 16.172997 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.113863 s ] [ CPU TIME: 7.779533 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016792 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.281187 s ] [ CPU TIME: 26.197215 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.128679 s ] [ CPU TIME: 10.602046 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.248832 s ] [ CPU TIME: 22.107443 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.072745 s ] [ CPU TIME: 4.000690 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.102882 s ] [ CPU TIME: 7.470345 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016384 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.058658 s ] [ CPU TIME: 0.397254 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.164904 s ] [ CPU TIME: 16.184265 s ] <<<<< ..
|
|
|
|
|
|
AO map initialized : 12753775
|
|
|
|
Providing the AO integrals
|
|
.. >>>>> [ RES MEM : 0.016792 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.130425 s ] [ CPU TIME: 10.824458 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.072353 s ] [ CPU TIME: 3.040297 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017162 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.195545 s ] [ CPU TIME: 19.674029 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.075716 s ] [ CPU TIME: 4.380587 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.108832 s ] [ CPU TIME: 8.227755 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
AO map initialized : 12753775
|
|
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
|
|
.. >>>>> [ WALL TIME: 0.182513 s ] [ CPU TIME: 17.085632 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.288026 s ] [ CPU TIME: 27.066711 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016567 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.271481 s ] [ CPU TIME: 25.401907 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
.. >>>>> [ WALL TIME: 0.121467 s ] [ CPU TIME: 8.750138 s ] <<<<< ..
|
|
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.255909 s ] [ CPU TIME: 23.009081 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.184385 s ] [ CPU TIME: 17.325753 s ] <<<<< ..
|
|
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.124829 s ] [ CPU TIME: 10.254105 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016277 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.093871 s ] [ CPU TIME: 5.773439 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.153776 s ] [ CPU TIME: 0.801078 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.189232 s ] [ CPU TIME: 19.223490 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.127027 s ] [ CPU TIME: 10.533443 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.191761 s ] [ CPU TIME: 19.545332 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.189586 s ] [ CPU TIME: 19.354498 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.130723 s ] [ CPU TIME: 11.003474 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.085956 s ] [ CPU TIME: 3.864992 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
* N_int 2
|
|
.. >>>>> [ WALL TIME: 0.100976 s ] [ CPU TIME: 7.583253 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.113957 s ] [ CPU TIME: 8.685308 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.102420 s ] [ CPU TIME: 7.767021 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.311369 s ] [ CPU TIME: 30.031454 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016911 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.279114 s ] [ CPU TIME: 25.957081 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.159185 s ] [ CPU TIME: 14.436679 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017071 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.206692 s ] [ CPU TIME: 20.152337 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.089255 s ] [ CPU TIME: 4.284962 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.195415 s ] [ CPU TIME: 20.053761 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.017109 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.197885 s ] [ CPU TIME: 20.316232 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.105601 s ] [ CPU TIME: 8.171720 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.164065 s ] [ CPU TIME: 2.108136 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
* N_int 2
|
|
|
|
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.197756 s ] [ CPU TIME: 20.352012 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.315559 s ] [ CPU TIME: 30.562657 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
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.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196119 s ] [ CPU TIME: 20.164245 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.283908 s ] [ CPU TIME: 26.566362 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 0.000000 1.194211 0.661330
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N 7.000000 0.000000 -1.194211 0.661330
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N 7.000000 0.000000 1.194211 -0.661330
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N 7.000000 0.000000 -1.194211 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0776 Angstrom
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117749 s ] [ CPU TIME: 8.798632 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.210835 s ] [ CPU TIME: 22.013050 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176077 s ] [ CPU TIME: 16.558366 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132114 s ] [ CPU TIME: 10.992330 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119354 s ] [ CPU TIME: 9.004663 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184460 s ] [ CPU TIME: 4.700894 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111683 s ] [ CPU TIME: 7.133690 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.225686 s ] [ CPU TIME: 21.344788 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.125234 s ] [ CPU TIME: 9.752199 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ WALL TIME: 0.139047 s ] [ CPU TIME: 11.873468 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185105 s ] [ CPU TIME: 17.650391 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190258 s ] [ CPU TIME: 5.438299 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221366 s ] [ CPU TIME: 23.314467 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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|
|
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.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.232222 s ] [ CPU TIME: 22.176886 s ] <<<<< ..
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AO map initialized : 12753775
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.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ WALL TIME: 0.133424 s ] [ CPU TIME: 11.664195 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190055 s ] [ CPU TIME: 18.277685 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132795 s ] [ CPU TIME: 10.673468 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.260896 s ] [ CPU TIME: 24.186666 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.224617 s ] [ CPU TIME: 23.728415 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016720 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.226963 s ] [ CPU TIME: 24.019903 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.120823 s ] [ CPU TIME: 8.286213 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147758 s ] [ CPU TIME: 12.974151 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.032080 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.178540 s ] [ CPU TIME: 15.991333 s ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167170 s ] [ CPU TIME: 15.596777 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016720 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122497 s ] [ CPU TIME: 8.499205 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149362 s ] [ CPU TIME: 13.178249 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.180299 s ] [ CPU TIME: 16.215015 s ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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|
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.. >>>>> [ WALL TIME: 0.264358 s ] [ CPU TIME: 24.630562 s ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.019386 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.259384 s ] [ CPU TIME: 23.850465 s ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016720 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.138627 s ] [ CPU TIME: 12.304324 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123880 s ] [ CPU TIME: 8.675336 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.150750 s ] [ CPU TIME: 13.354945 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017159 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195376 s ] [ CPU TIME: 18.948879 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.197216 s ] [ CPU TIME: 6.315866 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.238424 s ] [ CPU TIME: 22.958424 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181762 s ] [ CPU TIME: 16.401132 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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* mo_num 94
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.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.269822 s ] [ CPU TIME: 24.891134 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.243058 s ] [ CPU TIME: 26.040722 s ] <<<<< ..
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|
|
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.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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|
.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139300 s ] [ CPU TIME: 10.598908 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.212320 s ] [ CPU TIME: 8.234488 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156190 s ] [ CPU TIME: 14.471713 s ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189290 s ] [ CPU TIME: 18.385558 s ] <<<<< ..
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|
|
|
|
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.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217817 s ] [ CPU TIME: 8.933043 s ] <<<<< ..
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|
.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.285796 s ] [ CPU TIME: 27.354142 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161088 s ] [ CPU TIME: 15.093967 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.282171 s ] [ CPU TIME: 26.462463 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.253264 s ] [ CPU TIME: 27.360014 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149427 s ] [ CPU TIME: 11.867002 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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|
.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162625 s ] [ CPU TIME: 14.441568 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206515 s ] [ CPU TIME: 19.509225 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.257022 s ] [ CPU TIME: 27.759445 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017136 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168346 s ] [ CPU TIME: 16.008971 s ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 0.289393 s ] [ CPU TIME: 27.380572 s ] <<<<< ..
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|
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|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.273062 s ] [ CPU TIME: 24.525636 s ] <<<<< ..
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|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 0.019775 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.276927 s ] [ CPU TIME: 24.869322 s ] <<<<< ..
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|
|
|
MO map initialized: 9970345
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|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.052072 s ] [ CPU TIME: 0.773416 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016796 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.254592 s ] [ CPU TIME: 13.564005 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.287777 s ] [ CPU TIME: 31.666522 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.226595 s ] [ CPU TIME: 23.062376 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.304185 s ] [ CPU TIME: 31.310464 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.298195 s ] [ CPU TIME: 28.712921 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.302351 s ] [ CPU TIME: 29.246721 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.239404 s ] [ CPU TIME: 24.688629 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.310007 s ] [ CPU TIME: 32.050500 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016838 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.223166 s ] [ CPU TIME: 22.508420 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.337383 s ] [ CPU TIME: 33.906971 s ] <<<<< ..
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|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.273725 s ] [ CPU TIME: 24.459202 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.338558 s ] [ CPU TIME: 33.625268 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.329135 s ] [ CPU TIME: 31.501494 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.319081 s ] [ CPU TIME: 31.369783 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.282482 s ] [ CPU TIME: 25.575928 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016533 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.093434 s ] [ CPU TIME: 6.026894 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.355729 s ] [ CPU TIME: 36.237596 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016533 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.098772 s ] [ CPU TIME: 6.707081 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.235524 s ] [ CPU TIME: 20.804592 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.295637 s ] [ CPU TIME: 27.246964 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.332341 s ] [ CPU TIME: 33.056482 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.239334 s ] [ CPU TIME: 21.291005 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.224605 s ] [ CPU TIME: 21.359098 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.228335 s ] [ CPU TIME: 21.832323 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.346896 s ] [ CPU TIME: 33.758456 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.336387 s ] [ CPU TIME: 33.162331 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.247543 s ] [ CPU TIME: 22.336648 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.341208 s ] [ CPU TIME: 33.779313 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.312649 s ] [ CPU TIME: 29.408438 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.349322 s ] [ CPU TIME: 35.213811 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.363883 s ] [ CPU TIME: 35.915940 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.263295 s ] [ CPU TIME: 24.336488 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.356324 s ] [ CPU TIME: 35.700597 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.336581 s ] [ CPU TIME: 32.448527 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.288550 s ] [ CPU TIME: 27.546024 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.377942 s ] [ CPU TIME: 38.446915 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.384691 s ] [ CPU TIME: 39.303148 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.016987 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.349672 s ] [ CPU TIME: 38.145958 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016987 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.352912 s ] [ CPU TIME: 38.561619 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.397376 s ] [ CPU TIME: 43.731145 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016533 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.222317 s ] [ CPU TIME: 22.398442 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016838 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.513534 s ] [ CPU TIME: 46.431322 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.477370 s ] [ CPU TIME: 53.166140 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.571232 s ] [ CPU TIME: 61.161554 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.632506 s ] [ CPU TIME: 61.599917 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.640483 s ] [ CPU TIME: 64.912852 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.017162 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.532733 s ] [ CPU TIME: 51.545228 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.553756 s ] [ CPU TIME: 47.145571 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016964 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.657482 s ] [ CPU TIME: 57.487113 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.479360 s ] [ CPU TIME: 55.036459 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016964 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.659943 s ] [ CPU TIME: 57.797098 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.489780 s ] [ CPU TIME: 56.362849 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.491858 s ] [ CPU TIME: 56.626782 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.658738 s ] [ CPU TIME: 67.921767 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.720728 s ] [ CPU TIME: 68.593937 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.662673 s ] [ CPU TIME: 68.426490 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.724365 s ] [ CPU TIME: 69.060026 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.681292 s ] [ CPU TIME: 79.022278 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.656190 s ] [ CPU TIME: 62.238728 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.669785 s ] [ CPU TIME: 58.050360 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.683529 s ] [ CPU TIME: 79.307446 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.771627 s ] [ CPU TIME: 72.100859 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.732536 s ] [ CPU TIME: 48.223273 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.659883 s ] [ CPU TIME: 62.714058 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.017086 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.540697 s ] [ CPU TIME: 62.796760 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.688873 s ] [ CPU TIME: 79.978643 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.675458 s ] [ CPU TIME: 58.776358 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.735407 s ] [ CPU TIME: 48.588884 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.778076 s ] [ CPU TIME: 72.870683 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.721479 s ] [ CPU TIME: 65.608801 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.664543 s ] [ CPU TIME: 63.306655 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.679367 s ] [ CPU TIME: 59.273695 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.668972 s ] [ CPU TIME: 63.869854 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.742145 s ] [ CPU TIME: 49.437336 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016911 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.549307 s ] [ CPU TIME: 63.867535 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.675400 s ] [ CPU TIME: 64.686940 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.782624 s ] [ CPU TIME: 76.459388 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.556225 s ] [ CPU TIME: 64.691159 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.691463 s ] [ CPU TIME: 60.810567 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.558325 s ] [ CPU TIME: 64.958773 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.787519 s ] [ CPU TIME: 77.081722 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.799813 s ] [ CPU TIME: 75.636002 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.610986 s ] [ CPU TIME: 71.638320 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.745558 s ] [ CPU TIME: 67.681442 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.790549 s ] [ CPU TIME: 70.412413 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.752136 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.760798 s ] [ CPU TIME: 84.933780 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.794478 s ] [ CPU TIME: 70.915100 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.782555 s ] [ CPU TIME: 83.649931 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.765355 s ] [ CPU TIME: 85.366959 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.889947 s ] [ CPU TIME: 90.089051 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
.. >>>>> [ WALL TIME: 0.897812 s ] [ CPU TIME: 88.075554 s ] <<<<< ..
|
|
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.858599 s ] [ CPU TIME: 59.495966 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.843877 s ] [ CPU TIME: 77.187442 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.813941 s ] [ CPU TIME: 91.538435 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.833205 s ] [ CPU TIME: 90.083893 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.862084 s ] [ CPU TIME: 59.944096 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 0.848336 s ] [ CPU TIME: 77.755954 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.818482 s ] [ CPU TIME: 92.114963 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.837517 s ] [ CPU TIME: 90.632856 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.866224 s ] [ CPU TIME: 60.470232 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.821938 s ] [ CPU TIME: 92.554866 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
.. >>>>> [ WALL TIME: 0.852098 s ] [ CPU TIME: 78.234949 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.870075 s ] [ CPU TIME: 60.960442 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.873459 s ] [ CPU TIME: 61.391545 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.683434 s ] [ CPU TIME: 76.286068 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.691150 s ] [ CPU TIME: 77.195906 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.983429 s ] [ CPU TIME: 94.890405 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.991398 s ] [ CPU TIME: 95.906811 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.768664 s ] [ CPU TIME: 87.044154 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.004253 s ] [ CPU TIME: 97.539944 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.774822 s ] [ CPU TIME: 87.826718 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.015725 s ] [ CPU TIME: 98.997983 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.781108 s ] [ CPU TIME: 88.625818 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
|
|
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.217516 s ] [ CPU TIME: 124.625867 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.260543
|
|
C 6.000000 0.000000 0.000000 -1.260543
|
|
N 7.000000 0.000000 1.194211 0.661330
|
|
N 7.000000 0.000000 -1.194211 0.661330
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
|
N 7.000000 0.000000 -1.194211 -0.661330
|
|
H 1.000000 0.000000 0.000000 2.338174
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 283.171392000000 s
|
|
wall time : 2.52008795738220 s ( x 112.365678019489 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.124233 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.608455 s ] [ CPU TIME: 289.577330 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 287.758863000000 s
|
|
wall time : 2.53307914733887 s ( x 113.600423145998 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.122829 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.646926 s ] [ CPU TIME: 296.727652 s ] <<<<< ..
|
|
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 290.993977000000 s
|
|
wall time : 2.58972811698914 s ( x 112.364682257964 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.123276 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.660639 s ] [ CPU TIME: 294.661353 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.746246 GB ] [ VIRT MEM : 11.634098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.756874 s ] [ CPU TIME: 300.084160 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 298.371516000000 s
|
|
wall time : 2.64765810966492 s ( x 112.692614998453 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.746407 GB ] [ VIRT MEM : 11.525970 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.774049 s ] [ CPU TIME: 295.663121 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.746246 GB ] [ VIRT MEM : 11.634098 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.746407 GB ] [ VIRT MEM : 11.525970 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 2.760037 s ] [ CPU TIME: 300.491653 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 2.775918 s ] [ CPU TIME: 295.905151 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.122730 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.709896 s ] [ CPU TIME: 301.051520 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.743614 GB ] [ VIRT MEM : 11.115837 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.797074 s ] [ CPU TIME: 302.889257 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.743614 GB ] [ VIRT MEM : 11.115837 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.799541 s ] [ CPU TIME: 303.204784 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 288.743670000000 s
|
|
wall time : 2.51651501655579 s ( x 114.739498115607 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 297.327171000000 s
|
|
wall time : 2.63415312767029 s ( x 112.873913014679 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.123714 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.595082 s ] [ CPU TIME: 293.166965 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 288.508343000000 s
|
|
wall time : 2.55278801918030 s ( x 113.016960606326 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 0.122131 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.717972 s ] [ CPU TIME: 302.590581 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 294.712691000000 s
|
|
wall time : 2.61427092552185 s ( x 112.732268152801 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ RES MEM : 0.122791 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.656075 s ] [ CPU TIME: 295.541740 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
cpu time : 295.058284000000 s
|
|
wall time : 2.60634398460388 s ( x 113.207729195747 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.123764 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.694362 s ] [ CPU TIME: 299.899929 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.123032 GB ] [ VIRT MEM : 8.899178 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.705612 s ] [ CPU TIME: 301.417049 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.743736 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.774338 s ] [ CPU TIME: 306.815374 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.743736 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.779125 s ] [ CPU TIME: 307.427975 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 298.336020000000 s
|
|
wall time : 2.64978313446045 s ( x 112.588844015247 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.122719 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.758795 s ] [ CPU TIME: 305.819804 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.745293 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.777346 s ] [ CPU TIME: 307.711497 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.745907 GB ] [ VIRT MEM : 11.635078 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.747047 GB ] [ VIRT MEM : 11.636059 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.788499 s ] [ CPU TIME: 309.375544 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 2.685185 s ] [ CPU TIME: 302.407836 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.743092 GB ] [ VIRT MEM : 11.382694 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.806528 s ] [ CPU TIME: 311.238771 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.744335 GB ] [ VIRT MEM : 11.345585 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.745293 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.779297 s ] [ CPU TIME: 307.962861 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 2.742608 s ] [ CPU TIME: 302.970474 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.745907 GB ] [ VIRT MEM : 11.635078 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.790280 s ] [ CPU TIME: 309.605102 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.743092 GB ] [ VIRT MEM : 11.382694 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.808507 s ] [ CPU TIME: 311.493103 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.744335 GB ] [ VIRT MEM : 11.345585 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.744535 s ] [ CPU TIME: 303.219147 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.747047 GB ] [ VIRT MEM : 11.636059 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.690033 s ] [ CPU TIME: 303.027297 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Sorting the map
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.745869 GB ] [ VIRT MEM : 11.107121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.975179 s ] [ CPU TIME: 328.216946 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.745869 GB ] [ VIRT MEM : 11.107121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.976954 s ] [ CPU TIME: 328.445982 s ] <<<<< ..
|
|
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 326.708978000000 s
|
|
wall time : 2.95052409172058 s ( x 110.729134161884 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
Sorting the map
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.117588 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.065460 s ] [ CPU TIME: 333.887085 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 328.933508000000 s
|
|
wall time : 3.02891206741333 s ( x 108.597906006861 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.117325 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.125455 s ] [ CPU TIME: 334.749540 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 346.626424000000 s
|
|
wall time : 3.05838584899902 s ( x 113.336394135307 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.116989 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.170282 s ] [ CPU TIME: 354.897738 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 346.595589000000 s
|
|
wall time : 3.01450514793396 s ( x 114.975948618812 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.117973 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.156932 s ] [ CPU TIME: 358.919195 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 321.214890000000 s
|
|
wall time : 3.02581906318665 s ( x 106.157996658833 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 335.015198000000 s
|
|
wall time : 3.08374404907227 s ( x 108.639106446201 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.117016 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.208235 s ] [ CPU TIME: 343.807479 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 343.124266000000 s
|
|
wall time : 3.11823105812073 s ( x 110.038114432351 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.117168 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.286360 s ] [ CPU TIME: 359.353710 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.117123 GB ] [ VIRT MEM : 8.899178 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.273296 s ] [ CPU TIME: 326.697995 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 330.464306000000 s
|
|
wall time : 2.90615606307983 s ( x 113.711823737981 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.116631 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.132875 s ] [ CPU TIME: 353.087283 s ] <<<<< ..
|
|
|
|
Sorting the map
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.739799 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.319319 s ] [ CPU TIME: 350.840581 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.739799 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.320890 s ] [ CPU TIME: 351.044662 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.740131 GB ] [ VIRT MEM : 11.063633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.470494 s ] [ CPU TIME: 373.714617 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.741409 GB ] [ VIRT MEM : 11.408096 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.439246 s ] [ CPU TIME: 354.473427 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.740131 GB ] [ VIRT MEM : 11.063633 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.741409 GB ] [ VIRT MEM : 11.408096 GB ] <<<<< ..
|
|
Read mo_coef
|
|
.. >>>>> [ WALL TIME: 3.476127 s ] [ CPU TIME: 374.436147 s ] <<<<< ..
|
|
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ WALL TIME: 3.444477 s ] [ CPU TIME: 355.142038 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.739658 GB ] [ VIRT MEM : 11.068134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.498918 s ] [ CPU TIME: 379.061311 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.738873 GB ] [ VIRT MEM : 11.619793 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.545991 s ] [ CPU TIME: 347.423066 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.739658 GB ] [ VIRT MEM : 11.068134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.500957 s ] [ CPU TIME: 379.323981 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.738873 GB ] [ VIRT MEM : 11.619793 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.547631 s ] [ CPU TIME: 347.636952 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.739841 GB ] [ VIRT MEM : 11.077297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.533100 s ] [ CPU TIME: 363.846585 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.739841 GB ] [ VIRT MEM : 11.077297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.534798 s ] [ CPU TIME: 364.066311 s ] <<<<< ..
|
|
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 368.522408000000 s
|
|
wall time : 3.37097406387329 s ( x 109.322231799245 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.116631 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.605786 s ] [ CPU TIME: 390.741952 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.741077 GB ] [ VIRT MEM : 11.612606 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.599600 s ] [ CPU TIME: 380.258533 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.741077 GB ] [ VIRT MEM : 11.612606 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.601612 s ] [ CPU TIME: 380.517586 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.740475 GB ] [ VIRT MEM : 11.354115 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.405804 s ] [ CPU TIME: 364.251535 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.740475 GB ] [ VIRT MEM : 11.354115 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.408130 s ] [ CPU TIME: 364.550552 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.739616 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.913972 s ] [ CPU TIME: 418.444141 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.739616 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.916790 s ] [ CPU TIME: 418.806139 s ] <<<<< ..
|
|
|
|
5.000000 % in 2.04355907440186 s 88.0919227600098 MB
|
|
7.000000 % in 2.14950180053711 s 68.7532958984375 MB
|
|
11.00000 % in 2.16526389122009 s 49.1189155578613 MB
|
|
6.000000 % in 2.40618491172791 s 94.8653945922852 MB
|
|
16.00000 % in 2.32981920242310 s 92.7544364929199 MB
|
|
10.00000 % in 2.44493603706360 s 91.5069732666016 MB
|
|
15.00000 % in 2.39169788360596 s 93.8485298156738 MB
|
|
25.00000 % in 2.50087809562683 s 95.4095039367676 MB
|
|
17.00000 % in 2.49332594871521 s 95.5640182495117 MB
|
|
Molecular integrals provided:
|
|
Size of MO map 92.0622024536133 MB
|
|
Number of MO integrals: 5169196
|
|
cpu time : 254.840710000000 s
|
|
wall time : 2.58136606216431 s ( x 98.7231968899184 )
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.296052 s ] [ CPU TIME: 556.830712 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.303175 s ] [ CPU TIME: 557.735167 s ] <<<<< ..
|
|
|
|
1.000000 % in 2.42068982124329 s 91.5178451538086 MB
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.399403 s ] [ CPU TIME: 569.958279 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.403152 s ] [ CPU TIME: 570.433749 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.410302 s ] [ CPU TIME: 571.342168 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
Molecular integrals provided:
|
|
Size of MO map 91.8169174194336 MB
|
|
Number of MO integrals: 5172269
|
|
cpu time : 280.325545000000 s
|
|
wall time : 2.97670793533325 s ( x 94.1730096098987 )
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.601521 s ] [ CPU TIME: 571.982762 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.860844 GB ] [ VIRT MEM : 9.782864 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.535552 s ] [ CPU TIME: 580.375392 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.860844 GB ] [ VIRT MEM : 9.782864 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.537290 s ] [ CPU TIME: 580.375752 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.605429 s ] [ CPU TIME: 572.479888 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.608644 s ] [ CPU TIME: 572.887430 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.610118 s ] [ CPU TIME: 573.075541 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.529091 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.611833 s ] [ CPU TIME: 573.293935 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
Molecular integrals provided:
|
|
Size of MO map 95.6432304382324 MB
|
|
Number of MO integrals: 5160510
|
|
cpu time : 277.641007000000 s
|
|
wall time : 2.96566295623779 s ( x 93.6185301893551 )
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.630689 s ] [ CPU TIME: 573.165472 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.637686 s ] [ CPU TIME: 574.054610 s ] <<<<< ..
|
|
|
|
Molecular integrals provided:
|
|
Size of MO map 96.1956748962402 MB
|
|
Number of MO integrals: 5169746
|
|
cpu time : 284.808523000000 s
|
|
wall time : 3.07664299011230 s ( x 92.5711965656450 )
|
|
Molecular integrals provided:
|
|
Size of MO map 95.4639205932617 MB
|
|
Number of MO integrals: 5170867
|
|
cpu time : 280.571327000000 s
|
|
wall time : 2.92222905158997 s ( x 96.0127772487044 )
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
Molecular integrals provided:
|
|
Size of MO map 94.8122940063477 MB
|
|
Number of MO integrals: 5175710
|
|
cpu time : 280.909986000000 s
|
|
wall time : 2.92764782905579 s ( x 95.9507435327691 )
|
|
15.00000 % in 2.28782606124878 s 87.7093086242676 MB
|
|
|
|
.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.718130 s ] [ CPU TIME: 584.271083 s ] <<<<< ..
|
|
|
|
7.000000 % in 2.11337208747864 s 52.9969558715820 MB
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.719910 s ] [ CPU TIME: 584.497970 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.723186 s ] [ CPU TIME: 584.914413 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
Molecular integrals provided:
|
|
Size of MO map 93.1430587768555 MB
|
|
Number of MO integrals: 5166814
|
|
cpu time : 283.948670000000 s
|
|
wall time : 2.97776293754578 s ( x 95.3563718655273 )
|
|
Molecular integrals provided:
|
|
Size of MO map 95.8147583007812 MB
|
|
Number of MO integrals: 5165085
|
|
cpu time : 285.708939000000 s
|
|
wall time : 2.98067784309387 s ( x 95.8536796125008 )
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.687572 s ] [ CPU TIME: 589.494647 s ] <<<<< ..
|
|
|
|
22.00000 % in 2.16148209571838 s 52.4855194091797 MB
|
|
Molecular integrals provided:
|
|
Size of MO map 96.0275230407715 MB
|
|
Number of MO integrals: 5169638
|
|
cpu time : 284.186258000000 s
|
|
wall time : 3.02342200279236 s ( x 93.9949030395137 )
|
|
|
|
.. >>>>> [ RES MEM : 0.841511 GB ] [ VIRT MEM : 9.761333 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.816621 s ] [ CPU TIME: 593.910449 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.834657 s ] [ CPU TIME: 595.995801 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 5.718818 s ] [ CPU TIME: 593.756126 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.841511 GB ] [ VIRT MEM : 9.761333 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.818087 s ] [ CPU TIME: 593.910804 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.626169 s ] [ CPU TIME: 578.634298 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.747636 s ] [ CPU TIME: 594.847119 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.730450 s ] [ CPU TIME: 594.941145 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.683927 s ] [ CPU TIME: 586.186573 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.629626 s ] [ CPU TIME: 579.075533 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.838671 s ] [ CPU TIME: 596.504483 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.723032 s ] [ CPU TIME: 594.292289 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.751400 s ] [ CPU TIME: 595.326108 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.734570 s ] [ CPU TIME: 595.463753 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.687803 s ] [ CPU TIME: 586.680791 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.736488 s ] [ CPU TIME: 595.708428 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.633336 s ] [ CPU TIME: 579.545522 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.842970 s ] [ CPU TIME: 597.052336 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.727198 s ] [ CPU TIME: 594.821207 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.755108 s ] [ CPU TIME: 595.796487 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.738105 s ] [ CPU TIME: 595.914387 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.634915 s ] [ CPU TIME: 579.748328 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.691452 s ] [ CPU TIME: 587.145198 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 5.756689 s ] [ CPU TIME: 595.997132 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.729013 s ] [ CPU TIME: 595.052017 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.844882 s ] [ CPU TIME: 597.295655 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.551582 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.636585 s ] [ CPU TIME: 579.961031 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.693051 s ] [ CPU TIME: 587.346952 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
* Dimension of the psi arrays 41943040
|
|
.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.758363 s ] [ CPU TIME: 596.211069 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.553478 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.730674 s ] [ CPU TIME: 595.263629 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< ..
|
|
* mo_label Natural
|
|
.. >>>>> [ WALL TIME: 5.846904 s ] [ CPU TIME: 597.553228 s ] <<<<< ..
|
|
|
|
* Number of determinants 1
|
|
|
|
.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.694823 s ] [ CPU TIME: 587.574002 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
* Dimension of the psi arrays 41943040
|
|
* Dimension of the psi arrays 41943040
|
|
* Dimension of the psi arrays 41943040
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.857887 GB ] [ VIRT MEM : 9.775032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.820348 s ] [ CPU TIME: 595.628532 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.857887 GB ] [ VIRT MEM : 9.775032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.821935 s ] [ CPU TIME: 595.628890 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.839283 GB ] [ VIRT MEM : 9.757420 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.831846 s ] [ CPU TIME: 606.815546 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.859867 GB ] [ VIRT MEM : 9.789726 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.785898 s ] [ CPU TIME: 599.220058 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.839283 GB ] [ VIRT MEM : 9.757420 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.834368 s ] [ CPU TIME: 606.815902 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.859867 GB ] [ VIRT MEM : 9.789726 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.854992 GB ] [ VIRT MEM : 9.773106 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.788029 s ] [ CPU TIME: 599.491815 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.940597 s ] [ CPU TIME: 605.976286 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.863998 GB ] [ VIRT MEM : 9.778954 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.732171 s ] [ CPU TIME: 592.185809 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.865891 GB ] [ VIRT MEM : 9.786785 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.825407 s ] [ CPU TIME: 604.354688 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.863998 GB ] [ VIRT MEM : 9.778954 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 5.733925 s ] [ CPU TIME: 592.413029 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.857048 GB ] [ VIRT MEM : 9.771118 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.855088 s ] [ CPU TIME: 608.581246 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.865891 GB ] [ VIRT MEM : 9.786785 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.827949 s ] [ CPU TIME: 604.355038 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.857048 GB ] [ VIRT MEM : 9.771118 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.856647 s ] [ CPU TIME: 608.783693 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.854992 GB ] [ VIRT MEM : 9.773106 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.947953 s ] [ CPU TIME: 605.976656 s ] <<<<< ..
|
|
|
|
Molecular integrals provided:
|
|
Size of MO map 92.8188285827637 MB
|
|
Number of MO integrals: 5159334
|
|
cpu time : 295.239515000000 s
|
|
wall time : 3.09370303153992 s ( x 95.4324031718849 )
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.853433 s ] [ CPU TIME: 602.847613 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.863679 s ] [ CPU TIME: 604.149569 s ] <<<<< ..
|
|
|
|
18.00000 % in 2.47264099121094 s 94.3903884887695 MB
|
|
24.00000 % in 2.47339510917664 s 94.4438323974609 MB
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.893158 s ] [ CPU TIME: 607.894482 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.895017 s ] [ CPU TIME: 608.131196 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.900157 s ] [ CPU TIME: 608.784723 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
18.00000 % in 2.40625000000000 s 91.5459022521973 MB
|
|
13.00000 % in 2.40133309364319 s 95.5980072021484 MB
|
|
6.000000 % in 2.42763900756836 s 95.4831085205078 MB
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.867256 GB ] [ VIRT MEM : 9.782898 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.997896 s ] [ CPU TIME: 621.276146 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.867256 GB ] [ VIRT MEM : 9.782898 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.999333 s ] [ CPU TIME: 621.464900 s ] <<<<< ..
|
|
|
|
6.000000 % in 2.23004102706909 s 94.7251853942871 MB
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.110874 GB ] [ VIRT MEM : 11.157867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.248310 s ] [ CPU TIME: 581.085001 s ] <<<<< ..
|
|
|
|
Molecular integrals provided:
|
|
Size of MO map 95.3403625488281 MB
|
|
Number of MO integrals: 5171628
|
|
cpu time : 291.677516000000 s
|
|
wall time : 3.08507704734802 s ( x 94.5446455707582 )
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.258114 s ] [ CPU TIME: 647.261737 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.265021 s ] [ CPU TIME: 648.139437 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
Molecular integrals provided:
|
|
Size of MO map 96.0650405883789 MB
|
|
Number of MO integrals: 5170865
|
|
cpu time : 293.546516000000 s
|
|
wall time : 3.17615413665771 s ( x 92.4219994905224 )
|
|
|
|
.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.284414 s ] [ CPU TIME: 650.600642 s ] <<<<< ..
|
|
|
|
Molecular integrals provided:
|
|
Size of MO map 92.4500617980957 MB
|
|
Number of MO integrals: 5175566
|
|
cpu time : 293.438622000000 s
|
|
wall time : 3.09896588325500 s ( x 94.6892069982346 )
|
|
Molecular integrals provided:
|
|
Size of MO map 96.0589179992676 MB
|
|
Number of MO integrals: 5166416
|
|
cpu time : 293.328020000000 s
|
|
wall time : 3.12800693511963 s ( x 93.7747345463548 )
|
|
Molecular integrals provided:
|
|
Size of MO map 96.2269554138184 MB
|
|
Number of MO integrals: 5167586
|
|
cpu time : 287.008298000000 s
|
|
wall time : 3.08034777641296 s ( x 93.1739916504553 )
|
|
Molecular integrals provided:
|
|
Size of MO map 96.1505088806152 MB
|
|
Number of MO integrals: 5169903
|
|
cpu time : 294.917241000000 s
|
|
wall time : 3.17861700057983 s ( x 92.7816219903820 )
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.357960 s ] [ CPU TIME: 659.945239 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.313442 s ] [ CPU TIME: 636.916643 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.422646 s ] [ CPU TIME: 653.821880 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 6.329675 s ] [ CPU TIME: 633.198661 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.374078 s ] [ CPU TIME: 646.069588 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.362547 s ] [ CPU TIME: 660.528565 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
|
|
.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.321214 s ] [ CPU TIME: 637.902720 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.572174 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.427903 s ] [ CPU TIME: 654.490173 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.348692 s ] [ CPU TIME: 660.344619 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.380107 s ] [ CPU TIME: 646.834079 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.339486 s ] [ CPU TIME: 634.450186 s ] <<<<< ..
|
|
|
|
* Dimension of the psi arrays 41943040
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 6.328227 s ] [ CPU TIME: 638.793790 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.355216 s ] [ CPU TIME: 661.174505 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.385856 s ] [ CPU TIME: 647.565556 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 2.091537 GB ] [ VIRT MEM : 11.136337 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.536116 s ] [ CPU TIME: 594.626659 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.329972 s ] [ CPU TIME: 639.017684 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 6.436131 s ] [ CPU TIME: 655.535591 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 6.343195 s ] [ CPU TIME: 634.920760 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.387602 s ] [ CPU TIME: 647.789153 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.437505 s ] [ CPU TIME: 655.710833 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.344541 s ] [ CPU TIME: 635.091154 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.331694 s ] [ CPU TIME: 639.236508 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.389435 s ] [ CPU TIME: 648.021244 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 6.359459 s ] [ CPU TIME: 661.713968 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.346184 s ] [ CPU TIME: 635.300374 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
.. >>>>> [ WALL TIME: 6.439290 s ] [ CPU TIME: 655.935114 s ] <<<<< ..
|
|
|
|
* Number of determinants 1
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< ..
|
|
* Dimension of the psi arrays 41943040
|
|
.. >>>>> [ WALL TIME: 6.361224 s ] [ CPU TIME: 661.938236 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
* Dimension of the psi arrays 41943040
|
|
* Dimension of the psi arrays 41943040
|
|
|
|
.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.363220 s ] [ CPU TIME: 662.192504 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
Molecular integrals provided:
|
|
Size of MO map 92.8120765686035 MB
|
|
Number of MO integrals: 5175973
|
|
cpu time : 293.915422000000 s
|
|
wall time : 3.20208692550659 s ( x 91.7887080637265 )
|
|
Molecular integrals provided:
|
|
Size of MO map 95.8295783996582 MB
|
|
Number of MO integrals: 5166714
|
|
cpu time : 284.123158000000 s
|
|
wall time : 3.10049009323120 s ( x 91.6381441180155 )
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.550854 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.243754 s ] [ CPU TIME: 638.890151 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.532967 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.438079 s ] [ CPU TIME: 623.087536 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.256512 s ] [ CPU TIME: 640.510161 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.456273 s ] [ CPU TIME: 625.396729 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 2.107910 GB ] [ VIRT MEM : 11.150036 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.587758 s ] [ CPU TIME: 596.391130 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.276320 s ] [ CPU TIME: 643.028072 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 6.470603 s ] [ CPU TIME: 627.219740 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.476332 s ] [ CPU TIME: 627.947328 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.282965 s ] [ CPU TIME: 643.872471 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.478118 s ] [ CPU TIME: 628.174884 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.285031 s ] [ CPU TIME: 644.135569 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
Molecular integrals provided:
|
|
Size of MO map 95.4569969177246 MB
|
|
Number of MO integrals: 5162984
|
|
cpu time : 279.744788000000 s
|
|
wall time : 2.91744685173035 s ( x 95.8868497755435 )
|
|
* mo_label Natural
|
|
* Dimension of the psi arrays 41943040
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.567020 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.525794 s ] [ CPU TIME: 671.092372 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.529685 s ] [ CPU TIME: 671.586354 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.105015 GB ] [ VIRT MEM : 11.148109 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.664238 s ] [ CPU TIME: 606.684629 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.089306 GB ] [ VIRT MEM : 11.132423 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.560389 s ] [ CPU TIME: 607.524363 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.107071 GB ] [ VIRT MEM : 11.146122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.578554 s ] [ CPU TIME: 612.908060 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.884636 GB ] [ VIRT MEM : 9.796585 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.473099 s ] [ CPU TIME: 676.228162 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.109890 GB ] [ VIRT MEM : 11.164730 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.518093 s ] [ CPU TIME: 604.673381 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.114021 GB ] [ VIRT MEM : 11.153957 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.461978 s ] [ CPU TIME: 601.385418 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.860706 GB ] [ VIRT MEM : 9.775040 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.461192 s ] [ CPU TIME: 649.989260 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.865643 GB ] [ VIRT MEM : 9.788742 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.448466 s ] [ CPU TIME: 651.921425 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.865643 GB ] [ VIRT MEM : 9.788742 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.449752 s ] [ CPU TIME: 651.921776 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.115913 GB ] [ VIRT MEM : 11.161789 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.558141 s ] [ CPU TIME: 605.082940 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.860706 GB ] [ VIRT MEM : 9.775040 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.466494 s ] [ CPU TIME: 650.667346 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.884876 GB ] [ VIRT MEM : 9.796585 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.481251 s ] [ CPU TIME: 676.342605 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.570689 s ] [ CPU TIME: 676.795998 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.840126 GB ] [ VIRT MEM : 9.759380 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.518413 s ] [ CPU TIME: 661.130994 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 6.575576 s ] [ CPU TIME: 677.416711 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.577571 s ] [ CPU TIME: 677.670957 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.840126 GB ] [ VIRT MEM : 9.759380 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.522708 s ] [ CPU TIME: 661.131347 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 41943040
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.847008 GB ] [ VIRT MEM : 9.748619 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.588225 s ] [ CPU TIME: 670.249224 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.858349 GB ] [ VIRT MEM : 9.772121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.527658 s ] [ CPU TIME: 670.461274 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 0.847248 GB ] [ VIRT MEM : 9.748619 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.589890 s ] [ CPU TIME: 670.249581 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.858349 GB ] [ VIRT MEM : 9.772121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.529368 s ] [ CPU TIME: 670.461635 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.845585 GB ] [ VIRT MEM : 9.762314 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.566887 s ] [ CPU TIME: 639.527983 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.845585 GB ] [ VIRT MEM : 9.762314 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.568442 s ] [ CPU TIME: 639.729408 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.863464 GB ] [ VIRT MEM : 9.784832 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.383296 s ] [ CPU TIME: 656.697712 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.863464 GB ] [ VIRT MEM : 9.784832 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.430051 s ] [ CPU TIME: 660.978837 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.879486 GB ] [ VIRT MEM : 9.804401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.675162 s ] [ CPU TIME: 690.145330 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.879486 GB ] [ VIRT MEM : 9.804401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.728233 s ] [ CPU TIME: 694.967447 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.117279 GB ] [ VIRT MEM : 11.157902 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.734845 s ] [ CPU TIME: 625.672890 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.975112 s ] [ CPU TIME: 606.264985 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.975283 s ] [ CPU TIME: 606.265137 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.978540 s ] [ CPU TIME: 606.266245 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.984496 s ] [ CPU TIME: 606.266641 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.986942 s ] [ CPU TIME: 606.266992 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.987118 s ] [ CPU TIME: 606.267107 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.989497 s ] [ CPU TIME: 606.267458 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.991579 s ] [ CPU TIME: 606.267801 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.261537 s ] [ CPU TIME: 619.813615 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.261725 s ] [ CPU TIME: 619.813776 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.265019 s ] [ CPU TIME: 619.814826 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.267267 s ] [ CPU TIME: 619.815203 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.269155 s ] [ CPU TIME: 619.815567 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.269331 s ] [ CPU TIME: 619.815684 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.270744 s ] [ CPU TIME: 619.816041 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.272347 s ] [ CPU TIME: 619.816392 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.181103 GB ] [ VIRT MEM : 15.857784 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.260597 s ] [ CPU TIME: 640.622626 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.181103 GB ] [ VIRT MEM : 15.857784 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.262414 s ] [ CPU TIME: 640.857867 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.315899 s ] [ CPU TIME: 620.406735 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.316065 s ] [ CPU TIME: 620.406874 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.181103 GB ] [ VIRT MEM : 15.857784 GB ] <<<<< ..
|
|
* Number of selectors 1
|
|
.. >>>>> [ WALL TIME: 7.266131 s ] [ CPU TIME: 641.330765 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.322255 s ] [ CPU TIME: 620.407872 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.324265 s ] [ CPU TIME: 620.408235 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.328193 s ] [ CPU TIME: 620.408572 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.328357 s ] [ CPU TIME: 620.408676 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.330478 s ] [ CPU TIME: 620.409015 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.332832 s ] [ CPU TIME: 620.409340 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.110729 GB ] [ VIRT MEM : 11.150043 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.168053 s ] [ CPU TIME: 654.247797 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.115665 GB ] [ VIRT MEM : 11.163746 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.157039 s ] [ CPU TIME: 652.626652 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.304860 s ] [ CPU TIME: 637.486822 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.305032 s ] [ CPU TIME: 637.486970 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.243070 s ] [ CPU TIME: 629.841248 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.243234 s ] [ CPU TIME: 629.841387 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.308119 s ] [ CPU TIME: 637.488457 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.399630 s ] [ CPU TIME: 631.852852 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.399807 s ] [ CPU TIME: 631.853016 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.196800 s ] [ CPU TIME: 625.385030 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.196976 s ] [ CPU TIME: 625.385179 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.290426 s ] [ CPU TIME: 629.654664 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.290589 s ] [ CPU TIME: 629.654797 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.306153 s ] [ CPU TIME: 632.694320 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.306323 s ] [ CPU TIME: 632.694471 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.325095 s ] [ CPU TIME: 637.488910 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.261655 s ] [ CPU TIME: 629.842505 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.309408 s ] [ CPU TIME: 632.695657 s ] <<<<< ..
|
|
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.206142 s ] [ CPU TIME: 625.386331 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.417609 s ] [ CPU TIME: 631.854160 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.108372 GB ] [ VIRT MEM : 11.147125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.238821 s ] [ CPU TIME: 671.163473 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.188457 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.353056 s ] [ CPU TIME: 652.245578 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.134647 GB ] [ VIRT MEM : 11.171589 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.244156 s ] [ CPU TIME: 677.054936 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.325240 s ] [ CPU TIME: 629.656001 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
|
|
# Total weight 1.000000
|
|
.. >>>>> [ RES MEM : 2.095608 GB ] [ VIRT MEM : 11.137318 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.290630 s ] [ CPU TIME: 645.202317 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.289527 s ] [ CPU TIME: 629.842948 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.442106 s ] [ CPU TIME: 631.854574 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.337022 s ] [ CPU TIME: 632.696047 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.354625 s ] [ CPU TIME: 637.489309 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.233810 s ] [ CPU TIME: 625.386808 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 2.090149 GB ] [ VIRT MEM : 11.134384 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.276002 s ] [ CPU TIME: 661.880137 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.354796 s ] [ CPU TIME: 637.489420 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.290881 s ] [ CPU TIME: 629.843277 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.291034 s ] [ CPU TIME: 629.843380 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.338498 s ] [ CPU TIME: 632.696385 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.235184 s ] [ CPU TIME: 625.387157 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 7.444079 s ] [ CPU TIME: 631.854939 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.338659 s ] [ CPU TIME: 632.696485 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.235340 s ] [ CPU TIME: 625.387262 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ WALL TIME: 7.444252 s ] [ CPU TIME: 631.855053 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.356595 s ] [ CPU TIME: 637.489755 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.292596 s ] [ CPU TIME: 629.843707 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.236736 s ] [ CPU TIME: 625.387603 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.340216 s ] [ CPU TIME: 632.696834 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.331330 s ] [ CPU TIME: 629.656369 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.294747 s ] [ CPU TIME: 629.844026 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.097019 GB ] [ VIRT MEM : 11.123623 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.329849 s ] [ CPU TIME: 670.967909 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.333107 s ] [ CPU TIME: 629.656701 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.448979 s ] [ CPU TIME: 631.855440 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.240075 s ] [ CPU TIME: 625.387947 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.333264 s ] [ CPU TIME: 629.656797 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.188457 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.366814 s ] [ CPU TIME: 654.008448 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.361857 s ] [ CPU TIME: 637.490099 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.453134 s ] [ CPU TIME: 631.855818 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.337714 s ] [ CPU TIME: 629.657150 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.188457 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.371349 s ] [ CPU TIME: 654.584511 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.348231 s ] [ CPU TIME: 632.697157 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.339605 s ] [ CPU TIME: 629.657496 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.391242 s ] [ CPU TIME: 657.125108 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.396102 s ] [ CPU TIME: 657.742444 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.162315 GB ] [ VIRT MEM : 15.836254 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.464038 s ] [ CPU TIME: 644.273540 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.398002 s ] [ CPU TIME: 657.984261 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.162315 GB ] [ VIRT MEM : 15.836254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.465636 s ] [ CPU TIME: 644.480095 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.113487 GB ] [ VIRT MEM : 11.159836 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.138613 s ] [ CPU TIME: 661.685942 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.401356 s ] [ CPU TIME: 658.410921 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.162563 GB ] [ VIRT MEM : 15.836254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.468631 s ] [ CPU TIME: 644.862398 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.190258 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.409015 s ] [ CPU TIME: 659.388484 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.144661 GB ] [ VIRT MEM : 15.849953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.505892 s ] [ CPU TIME: 642.464467 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.144661 GB ] [ VIRT MEM : 15.849953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.509790 s ] [ CPU TIME: 642.963672 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.170364 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.557068 s ] [ CPU TIME: 655.952574 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.457628 s ] [ CPU TIME: 650.235472 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.457805 s ] [ CPU TIME: 650.235622 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.144661 GB ] [ VIRT MEM : 15.849953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.549076 s ] [ CPU TIME: 647.500478 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.465157 s ] [ CPU TIME: 650.236931 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.129498 GB ] [ VIRT MEM : 11.179405 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.480290 s ] [ CPU TIME: 695.680377 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.170364 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.574336 s ] [ CPU TIME: 658.156954 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.170364 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.576188 s ] [ CPU TIME: 658.394687 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.486067 s ] [ CPU TIME: 650.237419 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.492224 s ] [ CPU TIME: 650.237757 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.492383 s ] [ CPU TIME: 650.237857 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
|
|
.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.602387 s ] [ CPU TIME: 661.733640 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.607270 s ] [ CPU TIME: 662.356173 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.504250 s ] [ CPU TIME: 650.238213 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.506541 s ] [ CPU TIME: 650.238546 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.620317 s ] [ CPU TIME: 664.011684 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.626387 s ] [ CPU TIME: 664.784710 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 5.171917 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.633887 s ] [ CPU TIME: 665.740331 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.142635 GB ] [ VIRT MEM : 15.846039 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.569167 s ] [ CPU TIME: 663.855163 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.153503 GB ] [ VIRT MEM : 15.861706 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.147194 GB ] [ VIRT MEM : 15.864647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.542055 s ] [ CPU TIME: 655.473143 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.505503 s ] [ CPU TIME: 656.706573 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.176319 GB ] [ VIRT MEM : 15.848026 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.126682 GB ] [ VIRT MEM : 15.832340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.658686 s ] [ CPU TIME: 658.075371 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.553327 s ] [ CPU TIME: 658.838515 s ] <<<<< ..
|
|
|
|
|
|
* Number of active MOs 88
|
|
.. >>>>> [ RES MEM : 5.142635 GB ] [ VIRT MEM : 15.846039 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.571393 s ] [ CPU TIME: 664.066333 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.153503 GB ] [ VIRT MEM : 15.861706 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.544008 s ] [ CPU TIME: 655.726702 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.184502 GB ] [ VIRT MEM : 15.853874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.451258 s ] [ CPU TIME: 652.321691 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.176319 GB ] [ VIRT MEM : 15.848026 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.660758 s ] [ CPU TIME: 658.341632 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.147369 GB ] [ VIRT MEM : 15.864647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.508323 s ] [ CPU TIME: 657.031962 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.126682 GB ] [ VIRT MEM : 15.832340 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.184502 GB ] [ VIRT MEM : 15.853874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.455176 s ] [ CPU TIME: 652.825318 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.558593 s ] [ CPU TIME: 659.511258 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.153503 GB ] [ VIRT MEM : 15.861706 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.126682 GB ] [ VIRT MEM : 15.832340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.555625 s ] [ CPU TIME: 657.202605 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.566014 s ] [ CPU TIME: 660.254152 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.147369 GB ] [ VIRT MEM : 15.864647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.519488 s ] [ CPU TIME: 658.071199 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.152733 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.639941 s ] [ CPU TIME: 658.933652 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.184502 GB ] [ VIRT MEM : 15.853874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.470562 s ] [ CPU TIME: 654.556974 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.176319 GB ] [ VIRT MEM : 15.848026 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.142635 GB ] [ VIRT MEM : 15.846039 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.679742 s ] [ CPU TIME: 660.755320 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.591758 s ] [ CPU TIME: 665.960520 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.152733 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.652522 s ] [ CPU TIME: 660.545980 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.152733 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.654452 s ] [ CPU TIME: 660.791672 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.668993 s ] [ CPU TIME: 662.651078 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.671936 s ] [ CPU TIME: 663.026086 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.674248 s ] [ CPU TIME: 663.319843 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.676388 s ] [ CPU TIME: 663.592361 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 5.153812 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.686541 s ] [ CPU TIME: 664.884588 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.129868 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.651692 s ] [ CPU TIME: 671.048382 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.161015 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.645284 s ] [ CPU TIME: 668.479480 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.153992 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.615743 s ] [ CPU TIME: 670.054299 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.129868 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.664825 s ] [ CPU TIME: 672.729315 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.129868 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.666720 s ] [ CPU TIME: 672.969680 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.161152 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.657907 s ] [ CPU TIME: 670.096399 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.161152 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.185192 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.660124 s ] [ CPU TIME: 670.377662 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.776169 s ] [ CPU TIME: 672.708154 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.192753 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.569636 s ] [ CPU TIME: 666.994189 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.151024 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.691561 s ] [ CPU TIME: 678.396193 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.154133 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.628258 s ] [ CPU TIME: 671.660144 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 5.154133 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.630038 s ] [ CPU TIME: 671.886853 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.183331 GB ] [ VIRT MEM : 15.857819 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.664922 s ] [ CPU TIME: 670.445244 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.129990 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.680673 s ] [ CPU TIME: 674.754667 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.183331 GB ] [ VIRT MEM : 15.857819 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.667026 s ] [ CPU TIME: 670.718030 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.130154 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.682451 s ] [ CPU TIME: 674.980318 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.185192 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.789018 s ] [ CPU TIME: 674.354779 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.130154 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.684044 s ] [ CPU TIME: 675.183250 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.183563 GB ] [ VIRT MEM : 15.857819 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.670694 s ] [ CPU TIME: 671.185157 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.185192 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.674795 s ] [ CPU TIME: 672.254942 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.192753 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.790691 s ] [ CPU TIME: 674.567672 s ] <<<<< ..
|
|
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
.. >>>>> [ WALL TIME: 7.581911 s ] [ CPU TIME: 668.566614 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.130154 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.685491 s ] [ CPU TIME: 675.368077 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.151024 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.703988 s ] [ CPU TIME: 679.990893 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.192753 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.676249 s ] [ CPU TIME: 672.440179 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 7.583232 s ] [ CPU TIME: 668.735074 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.151024 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.677807 s ] [ CPU TIME: 672.638477 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.705794 s ] [ CPU TIME: 680.220557 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.679447 s ] [ CPU TIME: 672.847403 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.644286 s ] [ CPU TIME: 673.709245 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.645833 s ] [ CPU TIME: 673.907314 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.130730 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.693722 s ] [ CPU TIME: 676.416788 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.647614 s ] [ CPU TIME: 674.134028 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.649088 s ] [ CPU TIME: 674.319273 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 5.162891 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.687591 s ] [ CPU TIME: 673.884542 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.804857 s ] [ CPU TIME: 676.378838 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.597338 s ] [ CPU TIME: 670.537806 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
|
|
* PT2 Energy denominator -294.6075189400538
|
|
.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.806671 s ] [ CPU TIME: 676.610331 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.599104 s ] [ CPU TIME: 670.764519 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
* Number of active MOs 88
|
|
.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.720569 s ] [ CPU TIME: 682.109738 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.808660 s ] [ CPU TIME: 676.862484 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.155006 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.656730 s ] [ CPU TIME: 675.291552 s ] <<<<< ..
|
|
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.600703 s ] [ CPU TIME: 670.968131 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.810341 s ] [ CPU TIME: 677.075911 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.602245 s ] [ CPU TIME: 671.164579 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ WALL TIME: 7.723007 s ] [ CPU TIME: 682.421517 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.724821 s ] [ CPU TIME: 682.652494 s ] <<<<< ..
|
|
|
|
* Number of active MOs 88
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.726743 s ] [ CPU TIME: 682.896880 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
* Number of active MOs 88
|
|
|
|
.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.820132 s ] [ CPU TIME: 678.324292 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.613894 s ] [ CPU TIME: 672.646023 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
.. >>>>> [ RES MEM : 5.152122 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.735165 s ] [ CPU TIME: 683.969063 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
* Number of active MOs 88
|
|
* Number of active MOs 88
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.193825 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.760223 s ] [ CPU TIME: 682.342310 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.193825 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.773456 s ] [ CPU TIME: 684.036426 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.193825 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.775642 s ] [ CPU TIME: 684.314392 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.791274 s ] [ CPU TIME: 686.313225 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.793707 s ] [ CPU TIME: 686.622885 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.868127 s ] [ CPU TIME: 696.073523 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.870763 s ] [ CPU TIME: 696.409265 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 5.195011 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.879615 s ] [ CPU TIME: 697.537478 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.882512 s ] [ CPU TIME: 677.796335 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.882708 s ] [ CPU TIME: 677.796478 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.897201 s ] [ CPU TIME: 678.818722 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.897387 s ] [ CPU TIME: 678.818880 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.900975 s ] [ CPU TIME: 678.820274 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.887822 s ] [ CPU TIME: 677.797567 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.905391 s ] [ CPU TIME: 678.820669 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.893394 s ] [ CPU TIME: 677.797916 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.907621 s ] [ CPU TIME: 678.821016 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.907801 s ] [ CPU TIME: 678.821127 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.895500 s ] [ CPU TIME: 677.798257 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.895668 s ] [ CPU TIME: 677.798363 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.909797 s ] [ CPU TIME: 678.821467 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.897359 s ] [ CPU TIME: 677.798689 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.911963 s ] [ CPU TIME: 678.821808 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.899445 s ] [ CPU TIME: 677.799009 s ] <<<<< ..
|
|
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.995472 s ] [ CPU TIME: 702.208702 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.995662 s ] [ CPU TIME: 702.208865 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.015700 s ] [ CPU TIME: 695.740642 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.015875 s ] [ CPU TIME: 695.740794 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.000026 s ] [ CPU TIME: 702.209505 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.047948 s ] [ CPU TIME: 669.775596 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.048164 s ] [ CPU TIME: 669.775778 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.002659 s ] [ CPU TIME: 702.210323 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.022124 s ] [ CPU TIME: 695.741467 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.050651 s ] [ CPU TIME: 669.776357 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.034674 s ] [ CPU TIME: 686.447737 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ WALL TIME: 8.083971 s ] [ CPU TIME: 695.540517 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.084173 s ] [ CPU TIME: 695.540688 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.034863 s ] [ CPU TIME: 686.447900 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.037610 s ] [ CPU TIME: 686.448540 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.007799 s ] [ CPU TIME: 702.210674 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.008002 s ] [ CPU TIME: 702.210816 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.026056 s ] [ CPU TIME: 695.741863 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.088139 s ] [ CPU TIME: 695.541796 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
Using 1/c_max^2 weight in selection
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.055102 s ] [ CPU TIME: 669.776723 s ] <<<<< ..
|
|
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 7.861249 s ] [ CPU TIME: 686.267063 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.039582 s ] [ CPU TIME: 686.448916 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.861432 s ] [ CPU TIME: 686.267220 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.027983 s ] [ CPU TIME: 695.742210 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.028156 s ] [ CPU TIME: 695.742322 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.010372 s ] [ CPU TIME: 702.211150 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.056963 s ] [ CPU TIME: 669.777062 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.090259 s ] [ CPU TIME: 695.542171 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.057135 s ] [ CPU TIME: 669.777173 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.041296 s ] [ CPU TIME: 686.449255 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.041460 s ] [ CPU TIME: 686.449358 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.029878 s ] [ CPU TIME: 695.742692 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.863964 s ] [ CPU TIME: 686.267765 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.012499 s ] [ CPU TIME: 702.211492 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.058780 s ] [ CPU TIME: 669.777520 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.092076 s ] [ CPU TIME: 695.542532 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.092259 s ] [ CPU TIME: 695.542654 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.043308 s ] [ CPU TIME: 686.449705 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.031605 s ] [ CPU TIME: 695.743035 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.865939 s ] [ CPU TIME: 686.268123 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.060179 s ] [ CPU TIME: 669.777845 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.093747 s ] [ CPU TIME: 695.543001 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.044917 s ] [ CPU TIME: 686.450054 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.867450 s ] [ CPU TIME: 686.268466 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.867614 s ] [ CPU TIME: 686.268570 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.095113 s ] [ CPU TIME: 695.543326 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.869276 s ] [ CPU TIME: 686.268899 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.871449 s ] [ CPU TIME: 686.269224 s ] <<<<< ..
|
|
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.179249 GB ] [ VIRT MEM : 15.849960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.062192 s ] [ CPU TIME: 697.971188 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.179249 GB ] [ VIRT MEM : 15.849960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.063923 s ] [ CPU TIME: 698.194007 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.179249 GB ] [ VIRT MEM : 15.849960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.091761 s ] [ CPU TIME: 701.729091 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.183769 GB ] [ VIRT MEM : 15.863663 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.120874 s ] [ CPU TIME: 706.060279 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.183769 GB ] [ VIRT MEM : 15.863663 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.122702 s ] [ CPU TIME: 706.298061 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.183769 GB ] [ VIRT MEM : 15.863663 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.155622 s ] [ CPU TIME: 710.077076 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.127171 GB ] [ VIRT MEM : 15.834301 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.165737 GB ] [ VIRT MEM : 15.837234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.213137 s ] [ CPU TIME: 707.906900 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.229179 s ] [ CPU TIME: 691.329589 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.179897 GB ] [ VIRT MEM : 15.847042 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.202288 s ] [ CPU TIME: 717.498915 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.127171 GB ] [ VIRT MEM : 15.834301 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.215017 s ] [ CPU TIME: 708.149905 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.165737 GB ] [ VIRT MEM : 15.837234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.231288 s ] [ CPU TIME: 691.602190 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.182812 GB ] [ VIRT MEM : 15.859753 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.037558 s ] [ CPU TIME: 707.476143 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.179897 GB ] [ VIRT MEM : 15.847042 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.204401 s ] [ CPU TIME: 717.770290 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.182812 GB ] [ VIRT MEM : 15.859753 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.039486 s ] [ CPU TIME: 707.725804 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.127171 GB ] [ VIRT MEM : 15.834301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.218328 s ] [ CPU TIME: 708.571728 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.165737 GB ] [ VIRT MEM : 15.837234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.234771 s ] [ CPU TIME: 692.045011 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.179897 GB ] [ VIRT MEM : 15.847042 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.208692 s ] [ CPU TIME: 718.318024 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.182812 GB ] [ VIRT MEM : 15.859753 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.043233 s ] [ CPU TIME: 708.203374 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.184331 s ] [ CPU TIME: 713.291247 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.197698 s ] [ CPU TIME: 715.002036 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.200092 s ] [ CPU TIME: 715.308641 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.170570 GB ] [ VIRT MEM : 15.871506 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.225242 s ] [ CPU TIME: 729.376229 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.170570 GB ] [ VIRT MEM : 15.871506 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.227246 s ] [ CPU TIME: 729.635430 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.214503 s ] [ CPU TIME: 717.152791 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.186333 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.216126 s ] [ CPU TIME: 717.357394 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.170570 GB ] [ VIRT MEM : 15.871506 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.231078 s ] [ CPU TIME: 730.122271 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.319167 s ] [ CPU TIME: 720.842582 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.319325 s ] [ CPU TIME: 720.842714 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.322254 s ] [ CPU TIME: 720.843300 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.186333 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.223442 s ] [ CPU TIME: 718.287414 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.324353 s ] [ CPU TIME: 720.843660 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.186333 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.326235 s ] [ CPU TIME: 720.843981 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 8.225464 s ] [ CPU TIME: 718.543851 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.326386 s ] [ CPU TIME: 720.844072 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.328317 s ] [ CPU TIME: 720.844395 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.330273 s ] [ CPU TIME: 720.844711 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.187752 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.234045 s ] [ CPU TIME: 719.638481 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.133434 GB ] [ VIRT MEM : 15.823540 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.360566 s ] [ CPU TIME: 729.444609 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.190453 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.255492 s ] [ CPU TIME: 722.635522 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.133690 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.313259 s ] [ CPU TIME: 720.471033 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.332223 s ] [ CPU TIME: 704.230941 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.191216 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.138521 s ] [ CPU TIME: 720.135671 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.133434 GB ] [ VIRT MEM : 15.823540 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.368565 s ] [ CPU TIME: 730.465251 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.187729 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.311057 s ] [ CPU TIME: 731.101486 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.190590 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.270304 s ] [ CPU TIME: 724.533671 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.133690 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.328767 s ] [ CPU TIME: 722.452770 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.133690 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.331328 s ] [ CPU TIME: 722.779251 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.190590 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.275295 s ] [ CPU TIME: 725.167899 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.348358 s ] [ CPU TIME: 706.296573 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.154840 s ] [ CPU TIME: 722.221135 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.350545 s ] [ CPU TIME: 706.574252 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.157280 s ] [ CPU TIME: 722.531627 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.324271 s ] [ CPU TIME: 732.793692 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.329159 s ] [ CPU TIME: 733.414920 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.133865 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.346233 s ] [ CPU TIME: 724.686765 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.290582 s ] [ CPU TIME: 727.122743 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.134033 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.348524 s ] [ CPU TIME: 724.977592 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 8.364682 s ] [ CPU TIME: 708.382233 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
* PT2 Energy denominator -294.6075189400538
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.292990 s ] [ CPU TIME: 727.429834 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.171850 s ] [ CPU TIME: 724.394741 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.134033 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.366514 s ] [ CPU TIME: 708.615456 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 8.350506 s ] [ CPU TIME: 725.228423 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.178165 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.321034 s ] [ CPU TIME: 741.279250 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.294804 s ] [ CPU TIME: 727.660436 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.174027 s ] [ CPU TIME: 724.672312 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.368360 s ] [ CPU TIME: 708.850272 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.134033 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.352491 s ] [ CPU TIME: 725.481086 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.296670 s ] [ CPU TIME: 727.897803 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.175793 s ] [ CPU TIME: 724.896696 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.370109 s ] [ CPU TIME: 709.072966 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.343073 s ] [ CPU TIME: 735.193114 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.133434 GB ] [ VIRT MEM : 15.823540 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.404777 s ] [ CPU TIME: 734.593576 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.177646 s ] [ CPU TIME: 725.132400 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.345055 s ] [ CPU TIME: 735.445625 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.347147 s ] [ CPU TIME: 735.713180 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.349573 s ] [ CPU TIME: 736.021236 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.178307 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.334155 s ] [ CPU TIME: 742.960664 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.134411 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.364693 s ] [ CPU TIME: 727.033776 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.192360 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.308373 s ] [ CPU TIME: 729.387803 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
.. >>>>> [ RES MEM : 5.191914 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.187725 s ] [ CPU TIME: 726.416387 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
.. >>>>> [ RES MEM : 5.175377 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 8.382280 s ] [ CPU TIME: 710.622335 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
.. >>>>> [ RES MEM : 5.178307 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.336322 s ] [ CPU TIME: 743.236726 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.188801 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.359574 s ] [ CPU TIME: 737.295225 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
* Number of active MOs 88
|
|
* Number of active MOs 88
|
|
* Number of active MOs 88
|
|
* Number of active MOs 88
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.350577 s ] [ CPU TIME: 745.058471 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.352233 s ] [ CPU TIME: 745.271097 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.354189 s ] [ CPU TIME: 745.519683 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.356086 s ] [ CPU TIME: 745.760920 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 5.179798 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.364158 s ] [ CPU TIME: 746.787375 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.164501 GB ] [ VIRT MEM : 15.879322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.485716 s ] [ CPU TIME: 740.681345 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.164501 GB ] [ VIRT MEM : 15.879322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.487759 s ] [ CPU TIME: 740.944357 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.141369 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.483312 s ] [ CPU TIME: 744.452287 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.164501 GB ] [ VIRT MEM : 15.879322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.491583 s ] [ CPU TIME: 741.430196 s ] <<<<< ..
|
|
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.141521 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
.. >>>>> [ WALL TIME: 8.496358 s ] [ CPU TIME: 746.124367 s ] <<<<< ..
|
|
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.141521 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.498369 s ] [ CPU TIME: 746.379897 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.512612 s ] [ CPU TIME: 748.203179 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.514773 s ] [ CPU TIME: 748.478214 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.516562 s ] [ CPU TIME: 748.705930 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
|
|
.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.518907 s ] [ CPU TIME: 749.004128 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 5.143295 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.527198 s ] [ CPU TIME: 750.059354 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.173008 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.586502 s ] [ CPU TIME: 753.310226 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.173145 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.599642 s ] [ CPU TIME: 754.994373 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.173145 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.601821 s ] [ CPU TIME: 755.270780 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.616694 s ] [ CPU TIME: 757.173524 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* PT2 Energy denominator -294.6075189400538
|
|
|
|
.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.618384 s ] [ CPU TIME: 757.387672 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.619831 s ] [ CPU TIME: 757.571852 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.621468 s ] [ CPU TIME: 757.780319 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 5.174576 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.629467 s ] [ CPU TIME: 758.800451 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -294.6075189400538
|
|
* S^2 of state 1 0.000000000000000
|
|
* Number of active MOs 88
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
Switched to qp_run master : tcp://10.131.13.24:41279
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
davidson.00000002
|
|
* Broadcast time 19.00640392303467
|
|
|
|
.. >>>>> [ RES MEM : 5.214603 GB ] [ VIRT MEM : 21.102539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 197.960842 s ] [ CPU TIME: 736.524949 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 19.04766893386841
|
|
* Broadcast time 19.04770994186401
|
|
* Broadcast time 19.04783201217651
|
|
|
|
* Broadcast time 19.04788112640381
|
|
|
|
* Broadcast time 19.04790210723877
|
|
* Broadcast time 19.04795002937317
|
|
|
|
|
|
* Broadcast time 19.04802203178406
|
|
|
|
* Broadcast time 19.04802393913269
|
|
* Broadcast time 19.04790902137756
|
|
* Broadcast time 19.04804301261902
|
|
* Broadcast time 19.04788398742676
|
|
* Broadcast time 19.04798603057861
|
|
* Broadcast time 19.04802894592285
|
|
* Broadcast time 19.04810285568237
|
|
* Broadcast time 19.04808688163757
|
|
|
|
* Broadcast time 19.04811406135559
|
|
|
|
.. >>>>> [ RES MEM : 5.198666 GB ] [ VIRT MEM : 21.127995 GB ] <<<<< ..
|
|
* Broadcast time 19.04813599586487
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.193699 GB ] [ VIRT MEM : 21.119171 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 198.000356 s ] [ CPU TIME: 701.972154 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 198.120281 s ] [ CPU TIME: 690.535771 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 5.229492 GB ] [ VIRT MEM : 21.110390 GB ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 197.974012 s ] [ CPU TIME: 763.230318 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 5.236107 GB ] [ VIRT MEM : 21.121166 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.177082 GB ] [ VIRT MEM : 21.095688 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 198.033221 s ] [ CPU TIME: 723.625556 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.184929 GB ] [ VIRT MEM : 21.092758 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.216492 GB ] [ VIRT MEM : 21.117214 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.235535 GB ] [ VIRT MEM : 21.127003 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 198.047604 s ] [ CPU TIME: 703.250375 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 5.234760 GB ] [ VIRT MEM : 21.123093 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.229858 GB ] [ VIRT MEM : 21.113308 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.176373 GB ] [ VIRT MEM : 21.109390 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.192223 GB ] [ VIRT MEM : 21.115257 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.234116 GB ] [ VIRT MEM : 21.128967 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.233982 GB ] [ VIRT MEM : 21.123100 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.222607 GB ] [ VIRT MEM : 21.140724 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.204266 GB ] [ VIRT MEM : 21.125053 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 5.218124 GB ] [ VIRT MEM : 21.142670 GB ] <<<<< ..
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 198.035513 s ] [ CPU TIME: 775.995178 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 198.136611 s ] [ CPU TIME: 692.451615 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 198.070317 s ] [ CPU TIME: 686.339360 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 197.944303 s ] [ CPU TIME: 698.369796 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 197.942611 s ] [ CPU TIME: 745.545631 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 197.986315 s ] [ CPU TIME: 753.037674 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 198.065321 s ] [ CPU TIME: 710.192094 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 197.929440 s ] [ CPU TIME: 756.398628 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 197.808275 s ] [ CPU TIME: 752.397432 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 197.956361 s ] [ CPU TIME: 773.410113 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 198.037343 s ] [ CPU TIME: 700.093880 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 198.043470 s ] [ CPU TIME: 785.733342 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 19.09025311470032
|
|
|
|
.. >>>>> [ RES MEM : 5.229122 GB ] [ VIRT MEM : 21.111374 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 198.195444 s ] [ CPU TIME: 704.951562 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
davidson.00000003
|
|
* Broadcast time 18.60540604591370
|
|
* Broadcast time 18.60555386543274
|
|
* Broadcast time 18.60544490814209
|
|
|
|
|
|
|
|
* Broadcast time 18.60569190979004
|
|
|
|
* Broadcast time 18.60603499412537
|
|
* Broadcast time 18.60593104362488
|
|
.. >>>>> [ RES MEM : 13.141918 GB ] [ VIRT MEM : 31.323479 GB ] <<<<< ..
|
|
* Broadcast time 18.60572695732117
|
|
* Broadcast time 18.60563302040100
|
|
* Broadcast time 18.60504198074341
|
|
.. >>>>> [ RES MEM : 13.169411 GB ] [ VIRT MEM : 31.346043 GB ] <<<<< ..
|
|
* Broadcast time 18.60578799247742
|
|
.. >>>>> [ WALL TIME: 573.438228 s ] [ CPU TIME: 31737.938334 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.184044 GB ] [ VIRT MEM : 31.330513 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.428141 s ] [ CPU TIME: 32256.543354 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.60580396652222
|
|
.. >>>>> [ RES MEM : 13.156055 GB ] [ VIRT MEM : 31.335285 GB ] <<<<< ..
|
|
* Broadcast time 18.60606312751770
|
|
.. >>>>> [ RES MEM : 13.200092 GB ] [ VIRT MEM : 31.347942 GB ] <<<<< ..
|
|
* Broadcast time 18.60598683357239
|
|
|
|
.. >>>>> [ WALL TIME: 573.461050 s ] [ CPU TIME: 32207.073924 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.60605406761169
|
|
.. >>>>> [ RES MEM : 13.182804 GB ] [ VIRT MEM : 31.362679 GB ] <<<<< ..
|
|
|
|
* Broadcast time 18.60614418983459
|
|
|
|
.. >>>>> [ RES MEM : 13.200138 GB ] [ VIRT MEM : 31.354839 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.149330 GB ] [ VIRT MEM : 31.352795 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.426639 s ] [ CPU TIME: 31638.165859 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.60617685317993
|
|
.. >>>>> [ WALL TIME: 573.424169 s ] [ CPU TIME: 32260.847023 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.194874 GB ] [ VIRT MEM : 31.335293 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.185329 GB ] [ VIRT MEM : 31.369518 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.393199 s ] [ CPU TIME: 32433.775839 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 573.346931 s ] [ CPU TIME: 32061.750332 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.200146 GB ] [ VIRT MEM : 31.345070 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.334845 s ] [ CPU TIME: 32544.298539 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 13.145592 GB ] [ VIRT MEM : 31.327400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.455854 s ] [ CPU TIME: 31218.408302 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.198570 GB ] [ VIRT MEM : 31.347027 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.199296 s ] [ CPU TIME: 31793.736014 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 573.377459 s ] [ CPU TIME: 33304.710973 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 573.320588 s ] [ CPU TIME: 32702.630423 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 573.434095 s ] [ CPU TIME: 32380.661813 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.158405 GB ] [ VIRT MEM : 31.337242 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 573.511519 s ] [ CPU TIME: 32927.379791 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.196472 GB ] [ VIRT MEM : 31.339138 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.333626 s ] [ CPU TIME: 31674.257439 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.195339 GB ] [ VIRT MEM : 31.335300 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.365360 s ] [ CPU TIME: 31876.165013 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.81418681144714
|
|
|
|
.. >>>>> [ RES MEM : 13.184963 GB ] [ VIRT MEM : 31.334255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.735462 s ] [ CPU TIME: 31821.164401 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.82113504409790
|
|
|
|
.. >>>>> [ RES MEM : 13.186314 GB ] [ VIRT MEM : 31.325523 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.759375 s ] [ CPU TIME: 31688.973328 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.87665700912476
|
|
|
|
.. >>>>> [ RES MEM : 13.160351 GB ] [ VIRT MEM : 31.339142 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.662387 s ] [ CPU TIME: 31900.263648 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
davidson.00000004
|
|
* Broadcast time 18.40455007553101
|
|
|
|
.. >>>>> [ RES MEM : 13.197121 GB ] [ VIRT MEM : 31.344032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 918.398849 s ] [ CPU TIME: 62576.532121 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.52994394302368
|
|
* Broadcast time 18.52977490425110
|
|
* Broadcast time 18.52994179725647
|
|
* Broadcast time 18.52992987632751
|
|
* Broadcast time 18.53011322021484
|
|
* Broadcast time 18.53023505210876
|
|
* Broadcast time 18.52996802330017
|
|
* Broadcast time 18.52981305122375
|
|
|
|
* Broadcast time 18.53011798858643
|
|
* Broadcast time 18.53001999855042
|
|
* Broadcast time 18.53016614913940
|
|
* Broadcast time 18.52998018264771
|
|
* Broadcast time 18.52992892265320
|
|
|
|
* Broadcast time 18.53013610839844
|
|
|
|
* Broadcast time 18.52999210357666
|
|
|
|
* Broadcast time 18.53021907806396
|
|
|
|
|
|
|
|
* Broadcast time 18.53004717826843
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.192245 GB ] [ VIRT MEM : 31.339207 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.189194 GB ] [ VIRT MEM : 31.343292 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.151085 GB ] [ VIRT MEM : 31.329422 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.142200 GB ] [ VIRT MEM : 31.344975 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.139027 GB ] [ VIRT MEM : 31.320549 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.185303 GB ] [ VIRT MEM : 31.327408 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.142864 GB ] [ VIRT MEM : 31.323490 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.157223 GB ] [ VIRT MEM : 31.335232 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.149502 GB ] [ VIRT MEM : 31.327465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 918.383436 s ] [ CPU TIME: 62094.002974 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.182171 GB ] [ VIRT MEM : 31.365608 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.162273 GB ] [ VIRT MEM : 31.338223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 918.489811 s ] [ CPU TIME: 61991.800577 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 918.501971 s ] [ CPU TIME: 61486.528577 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.410193 s ] [ CPU TIME: 62675.937884 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.492082 s ] [ CPU TIME: 62431.736130 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.396709 s ] [ CPU TIME: 61466.973824 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.182713 GB ] [ VIRT MEM : 31.321613 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.189487 GB ] [ VIRT MEM : 31.333340 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.173050 GB ] [ VIRT MEM : 31.318600 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.172024 GB ] [ VIRT MEM : 31.350948 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 918.487931 s ] [ CPU TIME: 61578.789266 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.574337 s ] [ CPU TIME: 63181.880848 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.440857 s ] [ CPU TIME: 63720.636664 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.519263 s ] [ CPU TIME: 60111.913040 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 13.185131 GB ] [ VIRT MEM : 31.323570 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.185738 GB ] [ VIRT MEM : 31.335236 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 918.262783 s ] [ CPU TIME: 61639.764516 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.497671 s ] [ CPU TIME: 62879.843235 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.607775 s ] [ CPU TIME: 61822.024240 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.457137 s ] [ CPU TIME: 61905.137984 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.590514 s ] [ CPU TIME: 61667.599251 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.428464 s ] [ CPU TIME: 60843.728314 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 918.454918 s ] [ CPU TIME: 61425.718895 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 18.68274188041687
|
|
|
|
.. >>>>> [ RES MEM : 13.191410 GB ] [ VIRT MEM : 31.331383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 918.550745 s ] [ CPU TIME: 61940.828633 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
pt2.00000005
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.189171 GB ] [ VIRT MEM : 31.343109 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.815123 s ] [ CPU TIME: 89985.643973 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.189560 GB ] [ VIRT MEM : 31.333340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.614713 s ] [ CPU TIME: 90647.509351 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.131512 GB ] [ VIRT MEM : 31.312729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.861929 s ] [ CPU TIME: 90484.958938 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.143085 GB ] [ VIRT MEM : 31.323490 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.803974 s ] [ CPU TIME: 92971.092472 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.189171 GB ] [ VIRT MEM : 31.343109 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.851978 s ] [ CPU TIME: 89985.680515 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.185421 GB ] [ VIRT MEM : 31.327408 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.762612 s ] [ CPU TIME: 90325.963398 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.149605 GB ] [ VIRT MEM : 31.327465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.901956 s ] [ CPU TIME: 88742.615845 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.142273 GB ] [ VIRT MEM : 31.344975 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.873383 s ] [ CPU TIME: 90577.191394 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.192322 GB ] [ VIRT MEM : 31.339207 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.774197 s ] [ CPU TIME: 91065.515281 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.158649 GB ] [ VIRT MEM : 31.334312 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.884504 s ] [ CPU TIME: 91193.308374 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.189560 GB ] [ VIRT MEM : 31.333340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.655469 s ] [ CPU TIME: 90647.545477 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.191483 GB ] [ VIRT MEM : 31.331383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.792785 s ] [ CPU TIME: 90743.615098 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.131512 GB ] [ VIRT MEM : 31.312729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.898604 s ] [ CPU TIME: 90484.995331 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.172119 GB ] [ VIRT MEM : 31.350948 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.897059 s ] [ CPU TIME: 92639.451321 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.182270 GB ] [ VIRT MEM : 31.365608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.814102 s ] [ CPU TIME: 92742.649522 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942989
|
|
|
|
.. >>>>> [ RES MEM : 13.193439 GB ] [ VIRT MEM : 31.340122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.931405 s ] [ CPU TIME: 91356.416264 s ] <<<<< ..
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.185421 GB ] [ VIRT MEM : 31.327408 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.143085 GB ] [ VIRT MEM : 31.323490 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.804343 s ] [ CPU TIME: 90325.999799 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1516.848791 s ] [ CPU TIME: 92971.128834 s ] <<<<< ..
|
|
|
|
* Broadcast time 14.11538290977478
|
|
* Target maximum memory (GB) 250
|
|
|
|
.. >>>>> [ RES MEM : 13.157288 GB ] [ VIRT MEM : 31.335232 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.868814 s ] [ CPU TIME: 90560.668068 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.186012 GB ] [ VIRT MEM : 31.335419 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1517.004577 s ] [ CPU TIME: 90692.527257 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
* Number of generators 30164717
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.142273 GB ] [ VIRT MEM : 31.344975 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.149605 GB ] [ VIRT MEM : 31.327465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.911941 s ] [ CPU TIME: 90577.229511 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1516.941354 s ] [ CPU TIME: 88742.652691 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.173138 GB ] [ VIRT MEM : 31.318600 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.886925 s ] [ CPU TIME: 91080.278224 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
* Number of selectors 41942989
|
|
* Number of generators 30164717
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.172119 GB ] [ VIRT MEM : 31.350948 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.191483 GB ] [ VIRT MEM : 31.331383 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 13.192322 GB ] [ VIRT MEM : 31.339207 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.820469 s ] [ CPU TIME: 91065.553215 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1516.934427 s ] [ CPU TIME: 92639.488322 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1516.834628 s ] [ CPU TIME: 90743.653146 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.158649 GB ] [ VIRT MEM : 31.334312 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.929444 s ] [ CPU TIME: 91193.344711 s ] <<<<< ..
|
|
|
|
* Broadcast time 14.14489006996155
|
|
* Target maximum memory (GB) 250
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.14928007125854
|
|
* Target maximum memory (GB) 250
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.182270 GB ] [ VIRT MEM : 31.365608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.852427 s ] [ CPU TIME: 92742.687669 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
* Number of selectors 41942989
|
|
* Number of selectors 41942989
|
|
|
|
* Number of generators 30164717
|
|
.. >>>>> [ RES MEM : 13.193439 GB ] [ VIRT MEM : 31.340122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.975508 s ] [ CPU TIME: 91356.453784 s ] <<<<< ..
|
|
|
|
* Broadcast time 14.15966606140137
|
|
* Target maximum memory (GB) 250
|
|
|
|
* Broadcast time 14.15981793403625
|
|
* Target maximum memory (GB) 250
|
|
.. >>>>> [ RES MEM : 13.157288 GB ] [ VIRT MEM : 31.335232 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.907035 s ] [ CPU TIME: 90560.706013 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.186012 GB ] [ VIRT MEM : 31.335419 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1517.043764 s ] [ CPU TIME: 90692.566196 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942989
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.17367410659790
|
|
* Target maximum memory (GB) 250
|
|
* Broadcast time 14.17467808723450
|
|
* Target maximum memory (GB) 250
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.173138 GB ] [ VIRT MEM : 31.318600 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.925138 s ] [ CPU TIME: 91080.316193 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942989
|
|
* Number of selectors 41942989
|
|
* Number of selectors 41942989
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.18841195106506
|
|
* Target maximum memory (GB) 250
|
|
* Broadcast time 14.18925714492798
|
|
* Target maximum memory (GB) 250
|
|
* Broadcast time 14.18868303298950
|
|
* Target maximum memory (GB) 250
|
|
* Broadcast time 14.18887400627136
|
|
* Target maximum memory (GB) 250
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.20312595367432
|
|
* Target maximum memory (GB) 250
|
|
* Number of selectors 41942989
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.20420193672180
|
|
* Target maximum memory (GB) 250
|
|
* Broadcast time 14.20465803146362
|
|
* Target maximum memory (GB) 250
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.20700192451477
|
|
* Target maximum memory (GB) 250
|
|
|
|
.. >>>>> [ RES MEM : 13.185200 GB ] [ VIRT MEM : 31.323570 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.930298 s ] [ CPU TIME: 89667.535628 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.21926116943359
|
|
* Target maximum memory (GB) 250
|
|
|
|
.. >>>>> [ RES MEM : 13.154736 GB ] [ VIRT MEM : 31.333332 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1517.092006 s ] [ CPU TIME: 91991.205416 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.186436 GB ] [ VIRT MEM : 31.325523 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1517.140393 s ] [ CPU TIME: 90712.646469 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.185200 GB ] [ VIRT MEM : 31.323570 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1516.968562 s ] [ CPU TIME: 89667.573751 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.154736 GB ] [ VIRT MEM : 31.333332 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1517.130494 s ] [ CPU TIME: 91991.243707 s ] <<<<< ..
|
|
|
|
* Number of generators 30164717
|
|
|
|
.. >>>>> [ RES MEM : 13.186436 GB ] [ VIRT MEM : 31.325523 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1517.178668 s ] [ CPU TIME: 90712.684465 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.29408192634583
|
|
* Target maximum memory (GB) 250
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.31085705757141
|
|
* Target maximum memory (GB) 250
|
|
* Number of selectors 41942989
|
|
* Broadcast time 14.32946515083313
|
|
* Target maximum memory (GB) 250
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique beta determinants 1440490
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
* Number of unique alpha determinants 1440765
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.822269 GB ] [ VIRT MEM : 32.344868 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.693037 s ] [ CPU TIME: 91401.829539 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.877842 GB ] [ VIRT MEM : 32.346920 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.654462 s ] [ CPU TIME: 91897.062561 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.864902 GB ] [ VIRT MEM : 32.373322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.734424 s ] [ CPU TIME: 93576.622316 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.816322 GB ] [ VIRT MEM : 32.321613 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.878884 s ] [ CPU TIME: 91323.135757 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.869778 GB ] [ VIRT MEM : 32.337189 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.659945 s ] [ CPU TIME: 91475.443576 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.850319 GB ] [ VIRT MEM : 32.322418 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.889310 s ] [ CPU TIME: 91906.026990 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.875370 GB ] [ VIRT MEM : 32.336815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.883671 s ] [ CPU TIME: 91574.524340 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.867786 GB ] [ VIRT MEM : 32.329372 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.116183 s ] [ CPU TIME: 91547.770395 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.868465 GB ] [ VIRT MEM : 32.336163 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1538.920544 s ] [ CPU TIME: 91154.505796 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.834850 GB ] [ VIRT MEM : 32.336010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.125356 s ] [ CPU TIME: 92809.828530 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.850342 GB ] [ VIRT MEM : 32.351883 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.078019 s ] [ CPU TIME: 93481.337764 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.855968 GB ] [ VIRT MEM : 32.327538 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.188568 s ] [ CPU TIME: 91537.097191 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.865395 GB ] [ VIRT MEM : 32.341877 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.123241 s ] [ CPU TIME: 90823.601394 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.870758 GB ] [ VIRT MEM : 32.337948 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.119497 s ] [ CPU TIME: 90496.189603 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.837902 GB ] [ VIRT MEM : 32.340717 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.230525 s ] [ CPU TIME: 89569.665912 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.838242 GB ] [ VIRT MEM : 32.339050 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.263604 s ] [ CPU TIME: 91400.751862 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.844608 GB ] [ VIRT MEM : 32.347107 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.351771 s ] [ CPU TIME: 92020.500406 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.821697 GB ] [ VIRT MEM : 32.322227 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.320924 s ] [ CPU TIME: 93802.194720 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 41943040
|
|
N_det_generators 41942989
|
|
N_det_selectors 41942989
|
|
pt2_e0_denominator -508.340378378935
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 18.879486 GB ] [ VIRT MEM : 32.350033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.422664 s ] [ CPU TIME: 92186.341772 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 42.997276 GB ] [ VIRT MEM : 55.023872 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.029068 GB ] [ VIRT MEM : 55.030338 GB ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.029041 GB ] [ VIRT MEM : 55.026798 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 42.974792 GB ] [ VIRT MEM : 54.998379 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 42.991001 GB ] [ VIRT MEM : 55.012775 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.013107 GB ] [ VIRT MEM : 55.004303 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 43.023083 GB ] [ VIRT MEM : 55.018642 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.031116 GB ] [ VIRT MEM : 55.013580 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 42.971195 GB ] [ VIRT MEM : 54.998993 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.034630 GB ] [ VIRT MEM : 55.023685 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.026913 GB ] [ VIRT MEM : 55.012928 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.010639 GB ] [ VIRT MEM : 54.999184 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.023846 GB ] [ VIRT MEM : 55.006138 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.021950 GB ] [ VIRT MEM : 55.050087 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1541.865941 s ] [ CPU TIME: 90799.678214 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 42.977886 GB ] [ VIRT MEM : 55.021633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1541.961672 s ] [ CPU TIME: 92490.070420 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.939842 s ] [ CPU TIME: 91627.181170 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 42.987949 GB ] [ VIRT MEM : 55.015816 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1541.930184 s ] [ CPU TIME: 92323.164173 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 43.004349 GB ] [ VIRT MEM : 55.028648 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 42.993877 GB ] [ VIRT MEM : 55.017483 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 43.027847 GB ] [ VIRT MEM : 55.013954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1542.027803 s ] [ CPU TIME: 91840.755268 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1542.011727 s ] [ CPU TIME: 93112.747779 s ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1541.835527 s ] [ CPU TIME: 91876.097700 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.821396 s ] [ CPU TIME: 92200.729544 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 1541.834446 s ] [ CPU TIME: 91457.751829 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.878904 s ] [ CPU TIME: 94105.093989 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.895149 s ] [ CPU TIME: 92208.200590 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1542.045660 s ] [ CPU TIME: 91851.111017 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.927751 s ] [ CPU TIME: 91700.356925 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.892889 s ] [ CPU TIME: 91703.560024 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.847848 s ] [ CPU TIME: 93880.308642 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.935470 s ] [ CPU TIME: 93784.483198 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.957198 s ] [ CPU TIME: 89873.387473 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.925987 s ] [ CPU TIME: 91126.746681 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1541.700843 s ] [ CPU TIME: 91777.299585 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.094036 GB ] [ VIRT MEM : 76.866299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.099603 s ] [ CPU TIME: 92982.536399 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.262985 GB ] [ VIRT MEM : 76.975700 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.135940 s ] [ CPU TIME: 92986.913122 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.365807 GB ] [ VIRT MEM : 77.046021 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.179176 s ] [ CPU TIME: 92992.270696 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.389977 GB ] [ VIRT MEM : 77.046021 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.204960 s ] [ CPU TIME: 92995.469165 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.736588 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1546.426453 s ] [ CPU TIME: 92247.121996 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.049419 GB ] [ VIRT MEM : 76.111462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.490925 s ] [ CPU TIME: 90414.533651 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 49.627979 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 49.738602 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.428581 s ] [ CPU TIME: 92247.367072 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 1546.401852 s ] [ CPU TIME: 91358.998611 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 49.054455 GB ] [ VIRT MEM : 76.111462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.493898 s ] [ CPU TIME: 90414.904986 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.741371 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.431169 s ] [ CPU TIME: 92247.659979 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 49.632671 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.405537 s ] [ CPU TIME: 91359.471681 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 49.058735 GB ] [ VIRT MEM : 76.111462 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.497197 s ] [ CPU TIME: 90415.310640 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.742882 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.433360 s ] [ CPU TIME: 92247.908028 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.634686 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.407808 s ] [ CPU TIME: 91359.758820 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.636196 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.409750 s ] [ CPU TIME: 91360.002541 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 48.968307 GB ] [ VIRT MEM : 76.047001 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.503724 s ] [ CPU TIME: 90415.592000 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.334198 GB ] [ VIRT MEM : 77.278496 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.683780 s ] [ CPU TIME: 94685.044314 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.336933 GB ] [ VIRT MEM : 77.278496 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.686262 s ] [ CPU TIME: 94685.365152 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.258041 GB ] [ VIRT MEM : 77.196453 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.697867 s ] [ CPU TIME: 94686.218735 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.244873 GB ] [ VIRT MEM : 77.237473 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.708471 s ] [ CPU TIME: 94687.417426 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.340126 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.907883 s ] [ CPU TIME: 92925.317495 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.346420 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.911479 s ] [ CPU TIME: 92925.781477 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.351456 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.914030 s ] [ CPU TIME: 92926.107754 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.356743 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1546.917167 s ] [ CPU TIME: 92926.504271 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.377106 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1547.440065 s ] [ CPU TIME: 92501.816430 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.382645 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1547.442340 s ] [ CPU TIME: 92502.113054 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.386169 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1547.444399 s ] [ CPU TIME: 92502.377473 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.393974 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1547.447636 s ] [ CPU TIME: 92502.790593 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 60.801132 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1550.042046 s ] [ CPU TIME: 92918.911796 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 60.804153 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1550.044845 s ] [ CPU TIME: 92919.271054 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 60.815483 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1550.052433 s ] [ CPU TIME: 92920.240614 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 60.834366 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1550.064806 s ] [ CPU TIME: 92921.827431 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.434471 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1551.410508 s ] [ CPU TIME: 94784.661323 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.442276 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1551.412517 s ] [ CPU TIME: 94784.791245 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.465691 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1551.423620 s ] [ CPU TIME: 94785.502178 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.470222 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1551.426035 s ] [ CPU TIME: 94785.657132 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 72.666595 GB ] [ VIRT MEM : 92.678123 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1554.731229 s ] [ CPU TIME: 93287.708577 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 72.569416 GB ] [ VIRT MEM : 92.537491 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1554.741754 s ] [ CPU TIME: 93288.326588 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 72.708385 GB ] [ VIRT MEM : 92.467175 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1554.768851 s ] [ CPU TIME: 93291.052289 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 72.764782 GB ] [ VIRT MEM : 92.467175 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1554.772625 s ] [ CPU TIME: 93291.548503 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 70.561073 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.233278 s ] [ CPU TIME: 93582.197847 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 70.595062 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.235702 s ] [ CPU TIME: 93582.515392 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 70.639122 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.238873 s ] [ CPU TIME: 93582.921036 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 70.680664 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.241823 s ] [ CPU TIME: 93583.299578 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 55.457623 GB ] [ VIRT MEM : 78.938496 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.749153 s ] [ CPU TIME: 93323.621493 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 55.477661 GB ] [ VIRT MEM : 79.006859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.752031 s ] [ CPU TIME: 93323.949732 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 55.503086 GB ] [ VIRT MEM : 79.006859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.754384 s ] [ CPU TIME: 93324.242130 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 55.536285 GB ] [ VIRT MEM : 79.053738 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.757434 s ] [ CPU TIME: 93324.615495 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 65.074081 GB ] [ VIRT MEM : 89.262791 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1560.001006 s ] [ CPU TIME: 94272.589842 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 65.108322 GB ] [ VIRT MEM : 89.403431 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1560.003147 s ] [ CPU TIME: 94272.832226 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 85.792400 GB ] [ VIRT MEM : 116.056065 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.976655 s ] [ CPU TIME: 94321.985422 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 85.845524 GB ] [ VIRT MEM : 116.337318 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.979962 s ] [ CPU TIME: 94322.402166 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 85.886585 GB ] [ VIRT MEM : 116.337318 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.982543 s ] [ CPU TIME: 94322.733943 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 64.059120 GB ] [ VIRT MEM : 88.559669 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1560.061059 s ] [ CPU TIME: 94273.929373 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 85.615040 GB ] [ VIRT MEM : 116.618568 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1559.999249 s ] [ CPU TIME: 94323.698587 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 63.930698 GB ] [ VIRT MEM : 88.794052 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1560.073131 s ] [ CPU TIME: 94274.326607 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 78.158043 GB ] [ VIRT MEM : 111.524448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1562.546510 s ] [ CPU TIME: 96241.341880 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 77.928307 GB ] [ VIRT MEM : 111.946339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1562.562378 s ] [ CPU TIME: 96241.784845 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 77.851570 GB ] [ VIRT MEM : 112.122124 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1562.572701 s ] [ CPU TIME: 96242.312908 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 77.905701 GB ] [ VIRT MEM : 112.122124 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1562.576082 s ] [ CPU TIME: 96242.750863 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.040031 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.902075 s ] [ CPU TIME: 95833.231003 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.056396 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.904093 s ] [ CPU TIME: 95833.493656 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.074776 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.906416 s ] [ CPU TIME: 95833.791201 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.095421 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.908932 s ] [ CPU TIME: 95834.113443 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.719074 GB ] [ VIRT MEM : 61.903168 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.894267 s ] [ CPU TIME: 94191.567373 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.730385 GB ] [ VIRT MEM : 61.907085 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.896741 s ] [ CPU TIME: 94191.881210 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.743019 GB ] [ VIRT MEM : 61.919796 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.899853 s ] [ CPU TIME: 94192.275786 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.752838 GB ] [ VIRT MEM : 61.945217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.903118 s ] [ CPU TIME: 94192.625671 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 46.683880 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1569.591670 s ] [ CPU TIME: 94358.145075 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 46.696972 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1569.612169 s ] [ CPU TIME: 94358.781198 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 46.699993 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1569.614818 s ] [ CPU TIME: 94358.864707 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 46.701252 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1569.618937 s ] [ CPU TIME: 94358.992786 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.357121 GB ] [ VIRT MEM : 78.291939 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1627.341050 s ] [ CPU TIME: 95575.214168 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.493240 GB ] [ VIRT MEM : 78.362259 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1627.370204 s ] [ CPU TIME: 95578.943358 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.670433 GB ] [ VIRT MEM : 78.543919 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1627.435670 s ] [ CPU TIME: 95587.146441 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.656326 GB ] [ VIRT MEM : 78.372040 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1627.448098 s ] [ CPU TIME: 95588.528368 s ] <<<<< ..
|
|
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
0 : PT2 done
|
|
-------
|
|
----------
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
davidson.00000006
|
|
* Broadcast time 36.60455799102783
|
|
* Broadcast time 36.62837791442871
|
|
* Broadcast time 36.62840604782104
|
|
* Broadcast time 36.62843203544617
|
|
* Broadcast time 36.62841510772705
|
|
* Broadcast time 36.62849593162537
|
|
* Broadcast time 36.62845301628113
|
|
* Broadcast time 36.62842202186584
|
|
* Broadcast time 36.62844920158386
|
|
* Broadcast time 36.62855005264282
|
|
* Broadcast time 36.62860488891602
|
|
* Broadcast time 36.62859106063843
|
|
* Broadcast time 36.62861609458923
|
|
* Broadcast time 36.62863206863403
|
|
* Broadcast time 36.62868189811707
|
|
* Broadcast time 36.62861490249634
|
|
|
|
.. >>>>> [ RES MEM : 28.035526 GB ] [ VIRT MEM : 41.787495 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.296882 s ] [ CPU TIME: 3230370.091999 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 27.985458 GB ] [ VIRT MEM : 41.740040 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.141618 s ] [ CPU TIME: 3230734.232705 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 27.925911 GB ] [ VIRT MEM : 41.687756 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 27.993389 GB ] [ VIRT MEM : 41.704151 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 27.716293 GB ] [ VIRT MEM : 41.482410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.221173 s ] [ CPU TIME: 3228237.972610 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 26260.130817 s ] [ CPU TIME: 3224766.134036 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 26260.224529 s ] [ CPU TIME: 3227124.186451 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 27.783394 GB ] [ VIRT MEM : 41.497204 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 27.930756 GB ] [ VIRT MEM : 41.645947 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 27.538956 GB ] [ VIRT MEM : 41.293926 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.807510 GB ] [ VIRT MEM : 41.570797 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.132400 s ] [ CPU TIME: 3228410.318646 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 27.831963 GB ] [ VIRT MEM : 41.583973 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.164543 s ] [ CPU TIME: 3226647.238166 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 26260.192035 s ] [ CPU TIME: 3225968.187308 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 26260.175916 s ] [ CPU TIME: 3227956.334742 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 26260.237990 s ] [ CPU TIME: 3225400.881821 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 27.955757 GB ] [ VIRT MEM : 41.675266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.193226 s ] [ CPU TIME: 3223905.500644 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.863476 GB ] [ VIRT MEM : 41.588501 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 27.903927 GB ] [ VIRT MEM : 41.656712 GB ] <<<<< ..
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 26260.343086 s ] [ CPU TIME: 3228659.163030 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 26260.255831 s ] [ CPU TIME: 3225182.738888 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
.. >>>>> [ RES MEM : 27.751034 GB ] [ VIRT MEM : 41.473282 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 27.766762 GB ] [ VIRT MEM : 41.475067 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.263996 s ] [ CPU TIME: 3227860.402613 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 26260.227832 s ] [ CPU TIME: 3227496.792166 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 27.693024 GB ] [ VIRT MEM : 41.482262 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.240453 s ] [ CPU TIME: 3225357.466142 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 36.70537686347961
|
|
* Broadcast time 36.77964901924133
|
|
* Broadcast time 36.80597782135010
|
|
|
|
.. >>>>> [ RES MEM : 27.622299 GB ] [ VIRT MEM : 41.354973 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.342217 s ] [ CPU TIME: 3228920.495216 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 27.878994 GB ] [ VIRT MEM : 41.598080 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.232722 s ] [ CPU TIME: 3223323.506707 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 28.013752 GB ] [ VIRT MEM : 41.756386 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26260.565167 s ] [ CPU TIME: 3221982.670394 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
davidson.00000007
|
|
* Broadcast time 35.70214915275574
|
|
|
|
.. >>>>> [ RES MEM : 32.440186 GB ] [ VIRT MEM : 52.326641 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.270399 s ] [ CPU TIME: 3359833.442400 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 35.79341101646423
|
|
* Broadcast time 35.79343008995056
|
|
* Broadcast time 35.79338502883911
|
|
|
|
* Broadcast time 35.79347395896912
|
|
* Broadcast time 35.79345202445984
|
|
* Broadcast time 35.79344606399536
|
|
* Broadcast time 35.79358291625977
|
|
|
|
|
|
* Broadcast time 35.79366087913513
|
|
|
|
* Broadcast time 35.79353213310242
|
|
* Broadcast time 35.79364800453186
|
|
|
|
* Broadcast time 35.79355406761169
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.492657 GB ] [ VIRT MEM : 52.310699 GB ] <<<<< ..
|
|
* Broadcast time 35.79366111755371
|
|
.. >>>>> [ RES MEM : 32.560738 GB ] [ VIRT MEM : 52.335617 GB ] <<<<< ..
|
|
* Broadcast time 35.79373192787170
|
|
.. >>>>> [ RES MEM : 32.573292 GB ] [ VIRT MEM : 52.342010 GB ] <<<<< ..
|
|
|
|
|
|
* Broadcast time 35.79343199729919
|
|
|
|
.. >>>>> [ WALL TIME: 27716.351091 s ] [ CPU TIME: 3358835.867908 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 27716.466812 s ] [ CPU TIME: 3361746.252024 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 27716.257615 s ] [ CPU TIME: 3358712.615390 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.561901 GB ] [ VIRT MEM : 52.353722 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.488541 GB ] [ VIRT MEM : 52.301254 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.514553 GB ] [ VIRT MEM : 52.324924 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.559402 GB ] [ VIRT MEM : 52.334732 GB ] <<<<< ..
|
|
* Broadcast time 35.79381608963013
|
|
.. >>>>> [ WALL TIME: 27716.316006 s ] [ CPU TIME: 3360689.265560 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.523178 GB ] [ VIRT MEM : 52.339016 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.317419 s ] [ CPU TIME: 3358144.766810 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 27716.300209 s ] [ CPU TIME: 3362225.355846 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.524014 GB ] [ VIRT MEM : 52.352211 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.256928 s ] [ CPU TIME: 3355850.709884 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 27716.379626 s ] [ CPU TIME: 3358133.347167 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.532852 GB ] [ VIRT MEM : 52.360016 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.450565 s ] [ CPU TIME: 3350404.502128 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.568127 GB ] [ VIRT MEM : 52.359211 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.488575 GB ] [ VIRT MEM : 52.368511 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.474865 GB ] [ VIRT MEM : 52.331043 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.384146 s ] [ CPU TIME: 3359307.750199 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 27716.359255 s ] [ CPU TIME: 3360040.737758 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 27716.435193 s ] [ CPU TIME: 3360336.716443 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.230995 GB ] [ VIRT MEM : 52.324062 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.574993 GB ] [ VIRT MEM : 52.338299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.122337 s ] [ CPU TIME: 3350177.867524 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 27716.270148 s ] [ CPU TIME: 3357702.212063 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 27716.348312 s ] [ CPU TIME: 3360632.416963 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 35.94768404960632
|
|
* Broadcast time 35.94747185707092
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.565639 GB ] [ VIRT MEM : 52.341808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.443046 s ] [ CPU TIME: 3354577.298788 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.546001 GB ] [ VIRT MEM : 52.339497 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.397380 s ] [ CPU TIME: 3362626.381879 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 36.01047897338867
|
|
|
|
.. >>>>> [ RES MEM : 32.508892 GB ] [ VIRT MEM : 52.333164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27716.564845 s ] [ CPU TIME: 3362807.643890 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
davidson.00000008
|
|
* Broadcast time 40.47505688667297
|
|
* Broadcast time 40.47498512268066
|
|
* Broadcast time 40.47493910789490
|
|
* Broadcast time 40.47502398490906
|
|
* Broadcast time 40.47503185272217
|
|
* Broadcast time 40.47512006759644
|
|
* Broadcast time 40.47504186630249
|
|
* Broadcast time 40.47508192062378
|
|
* Broadcast time 40.47506880760193
|
|
* Broadcast time 40.47506093978882
|
|
* Broadcast time 40.47508788108826
|
|
* Broadcast time 40.47518992424011
|
|
|
|
|
|
* Broadcast time 40.47505903244019
|
|
|
|
* Broadcast time 40.47513103485107
|
|
|
|
* Broadcast time 40.47505784034729
|
|
|
|
* Broadcast time 40.47504997253418
|
|
|
|
* Broadcast time 40.47503209114075
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.930801 GB ] [ VIRT MEM : 52.944145 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.862274 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.118568 s ] [ CPU TIME: 3469377.006615 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.942238 GB ] [ VIRT MEM : 52.956078 GB ] <<<<< ..
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.883682 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.358061 s ] [ CPU TIME: 3479860.865548 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.879528 GB ] [ VIRT MEM : 52.969769 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.847324 GB ] [ VIRT MEM : 52.911865 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.882774 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.920380 GB ] [ VIRT MEM : 52.955639 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.901478 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.910858 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.253373 s ] [ CPU TIME: 3473657.781282 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.884342 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.862923 GB ] [ VIRT MEM : 52.919247 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.885143 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.916531 GB ] [ VIRT MEM : 52.966629 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.266785 s ] [ CPU TIME: 3474111.731678 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.894695 GB ] [ VIRT MEM : 52.883602 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.347757 s ] [ CPU TIME: 3476496.757906 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 29014.355049 s ] [ CPU TIME: 3479899.595394 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.923168 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.908436 GB ] [ VIRT MEM : 52.959232 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.344609 s ] [ CPU TIME: 3477679.023887 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.447241 s ] [ CPU TIME: 3468494.878793 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.380314 s ] [ CPU TIME: 3476928.878371 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.254110 s ] [ CPU TIME: 3477071.559692 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.296950 s ] [ CPU TIME: 3480362.598567 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.312688 s ] [ CPU TIME: 3479927.966937 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.376144 s ] [ CPU TIME: 3477719.969792 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.239985 s ] [ CPU TIME: 3477785.112447 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 29014.314265 s ] [ CPU TIME: 3477870.614736 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.463593 s ] [ CPU TIME: 3478058.812121 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 29014.431061 s ] [ CPU TIME: 3477259.227772 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
* Broadcast time 40.81723809242249
|
|
|
|
.. >>>>> [ RES MEM : 32.936474 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.627754 s ] [ CPU TIME: 3468882.042658 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 40.93958783149719
|
|
|
|
.. >>>>> [ RES MEM : 32.858425 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.809479 s ] [ CPU TIME: 3474482.919504 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
davidson.00000009
|
|
* Broadcast time 34.91594409942627
|
|
* Broadcast time 34.91597890853882
|
|
* Broadcast time 34.91598701477051
|
|
* Broadcast time 34.91596579551697
|
|
* Broadcast time 34.91608691215515
|
|
* Broadcast time 34.91607403755188
|
|
* Broadcast time 34.91562294960022
|
|
* Broadcast time 34.91608309745789
|
|
* Broadcast time 34.91606402397156
|
|
* Broadcast time 34.91597604751587
|
|
* Broadcast time 34.91595101356506
|
|
* Broadcast time 34.91581606864929
|
|
* Broadcast time 34.91601991653442
|
|
* Broadcast time 34.91606998443604
|
|
* Broadcast time 34.91600608825684
|
|
* Broadcast time 34.91597199440002
|
|
* Broadcast time 34.91633796691895
|
|
|
|
.. >>>>> [ RES MEM : 32.822422 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.110383 s ] [ CPU TIME: 3596126.676193 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.903774 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.138785 s ] [ CPU TIME: 3590428.855998 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.876442 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.055569 s ] [ CPU TIME: 3594633.366479 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.859894 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.196473 s ] [ CPU TIME: 3590124.479030 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.905739 GB ] [ VIRT MEM : 52.970505 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.035083 s ] [ CPU TIME: 3590112.325218 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.951225 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30293.887111 s ] [ CPU TIME: 3582289.812383 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.864017 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 30294.114126 s ] [ CPU TIME: 3587473.290628 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.891354 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.915161 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.840012 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.916817 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.054756 s ] [ CPU TIME: 3580033.611334 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 30294.117127 s ] [ CPU TIME: 3588250.726761 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 30294.232659 s ] [ CPU TIME: 3590676.532521 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 30294.023057 s ] [ CPU TIME: 3593424.417867 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.931847 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.866550 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.896324 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.216221 s ] [ CPU TIME: 3582306.584768 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 30294.127448 s ] [ CPU TIME: 3596125.463875 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 30294.083687 s ] [ CPU TIME: 3594497.173673 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.866177 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.082095 s ] [ CPU TIME: 3593707.735536 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.886528 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.145830 s ] [ CPU TIME: 3594389.474323 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.934616 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.009830 s ] [ CPU TIME: 3592395.236341 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 35.23425412178040
|
|
|
|
.. >>>>> [ RES MEM : 32.891113 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.409848 s ] [ CPU TIME: 3590706.867363 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 35.35635113716125
|
|
|
|
.. >>>>> [ RES MEM : 32.954979 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30294.438862 s ] [ CPU TIME: 3587064.993299 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
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0 : Davidson done
|
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----------
|
|
0 : Davidson done
|
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----------
|
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0 : Davidson done
|
|
----------
|
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0 : Davidson done
|
|
----------
|
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0 : Davidson done
|
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----------
|
|
0 : Davidson done
|
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----------
|
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0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
davidson.00000010
|
|
* Broadcast time 42.10331702232361
|
|
* Broadcast time 42.10341906547546
|
|
* Broadcast time 42.10343313217163
|
|
|
|
|
|
|
|
* Broadcast time 42.10336780548096
|
|
* Broadcast time 42.10338878631592
|
|
* Broadcast time 42.10339903831482
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.790657 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
* Broadcast time 42.10396599769592
|
|
.. >>>>> [ RES MEM : 32.815193 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.840080 GB ] [ VIRT MEM : 52.959129 GB ] <<<<< ..
|
|
* Broadcast time 42.10385608673096
|
|
.. >>>>> [ RES MEM : 32.724785 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
* Broadcast time 42.10396790504456
|
|
* Broadcast time 42.10394716262817
|
|
.. >>>>> [ RES MEM : 32.735081 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
* Broadcast time 42.10375285148621
|
|
* Broadcast time 42.10374808311462
|
|
* Broadcast time 42.10378289222717
|
|
* Broadcast time 42.10383701324463
|
|
* Broadcast time 42.10405206680298
|
|
* Broadcast time 42.10329604148865
|
|
* Broadcast time 42.10393214225769
|
|
.. >>>>> [ RES MEM : 32.712276 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31551.333478 s ] [ CPU TIME: 3702311.086849 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 31551.214368 s ] [ CPU TIME: 3700054.141015 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31551.316453 s ] [ CPU TIME: 3693832.172138 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 31551.228202 s ] [ CPU TIME: 3710433.137651 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 31551.167044 s ] [ CPU TIME: 3705467.393356 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
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|
|
.. >>>>> [ WALL TIME: 31551.224651 s ] [ CPU TIME: 3710342.055327 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.789276 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.884151 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31551.124175 s ] [ CPU TIME: 3707746.116935 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.879356 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.811771 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.782692 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.698719 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.807510 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.949272 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.758240 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.752243 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31551.301176 s ] [ CPU TIME: 3703952.912306 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 31551.123656 s ] [ CPU TIME: 3700079.785069 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 31551.155873 s ] [ CPU TIME: 3690541.906291 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31551.182686 s ] [ CPU TIME: 3705138.315142 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31551.110608 s ] [ CPU TIME: 3706125.949499 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31550.989038 s ] [ CPU TIME: 3695863.564829 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31551.184790 s ] [ CPU TIME: 3709069.473610 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31551.218370 s ] [ CPU TIME: 3699838.870144 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.756824 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31551.246380 s ] [ CPU TIME: 3707100.621337 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 31551.250058 s ] [ CPU TIME: 3701734.713411 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 42.43098497390747
|
|
|
|
.. >>>>> [ RES MEM : 32.723522 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31551.542663 s ] [ CPU TIME: 3700438.485573 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 42.58721709251404
|
|
|
|
.. >>>>> [ RES MEM : 32.917820 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31551.620037 s ] [ CPU TIME: 3702880.904276 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
davidson.00000011
|
|
* Broadcast time 39.54109287261963
|
|
|
|
.. >>>>> [ RES MEM : 32.725758 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32821.577635 s ] [ CPU TIME: 3808270.829109 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 39.61756587028503
|
|
* Broadcast time 39.61752295494080
|
|
* Broadcast time 39.61760807037354
|
|
* Broadcast time 39.61739897727966
|
|
* Broadcast time 39.61787390708923
|
|
* Broadcast time 39.61776208877563
|
|
* Broadcast time 39.61777615547180
|
|
* Broadcast time 39.61726689338684
|
|
* Broadcast time 39.61767196655273
|
|
|
|
* Broadcast time 39.61760187149048
|
|
* Broadcast time 39.61765289306641
|
|
|
|
|
|
* Broadcast time 39.61787390708923
|
|
* Broadcast time 39.61774086952209
|
|
* Broadcast time 39.61765503883362
|
|
* Broadcast time 39.61764287948608
|
|
* Broadcast time 39.61769104003906
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.793831 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.838356 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.753815 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.748264 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.811317 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.652630 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.812542 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.778046 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.712460 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32821.461105 s ] [ CPU TIME: 3820619.489109 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.790455 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.747971 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32821.492964 s ] [ CPU TIME: 3802061.153663 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.519731 s ] [ CPU TIME: 3817996.611379 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.829613 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.788898 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.777100 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.775177 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.690506 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32821.552862 s ] [ CPU TIME: 3814832.075693 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.671310 s ] [ CPU TIME: 3813836.285816 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.638105 s ] [ CPU TIME: 3815104.763658 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 32821.552054 s ] [ CPU TIME: 3813278.063559 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.587063 s ] [ CPU TIME: 3816525.372849 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 32821.565591 s ] [ CPU TIME: 3822870.890002 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.460758 s ] [ CPU TIME: 3810759.520285 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.504675 s ] [ CPU TIME: 3815870.729100 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.326159 s ] [ CPU TIME: 3806481.387737 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.473826 s ] [ CPU TIME: 3813980.021027 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.522006 s ] [ CPU TIME: 3822664.154073 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.555567 s ] [ CPU TIME: 3812130.338299 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 32821.562316 s ] [ CPU TIME: 3823193.887867 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
* Broadcast time 39.72777795791626
|
|
|
|
.. >>>>> [ RES MEM : 32.775391 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32821.693341 s ] [ CPU TIME: 3821889.863217 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 39.78410315513611
|
|
|
|
.. >>>>> [ RES MEM : 32.840435 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32821.614196 s ] [ CPU TIME: 3816386.229068 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
davidson.00000012
|
|
* Broadcast time 42.44908118247986
|
|
|
|
.. >>>>> [ RES MEM : 32.836716 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.198759 s ] [ CPU TIME: 3925355.863291 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 42.52125000953674
|
|
* Broadcast time 42.52128100395203
|
|
* Broadcast time 42.52102804183960
|
|
* Broadcast time 42.52130603790283
|
|
* Broadcast time 42.52129697799683
|
|
* Broadcast time 42.52099514007568
|
|
* Broadcast time 42.52134609222412
|
|
* Broadcast time 42.52108597755432
|
|
* Broadcast time 42.52141880989075
|
|
|
|
* Broadcast time 42.52113509178162
|
|
* Broadcast time 42.52139377593994
|
|
* Broadcast time 42.52140903472900
|
|
|
|
|
|
* Broadcast time 42.52112293243408
|
|
|
|
|
|
* Broadcast time 42.52141213417053
|
|
|
|
|
|
|
|
|
|
* Broadcast time 42.52145600318909
|
|
|
|
|
|
|
|
|
|
* Broadcast time 42.52135896682739
|
|
|
|
.. >>>>> [ RES MEM : 32.615173 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.812893 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.760513 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.757217 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.797283 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.060967 s ] [ CPU TIME: 3936173.169113 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 34110.161975 s ] [ CPU TIME: 3937680.278575 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.833778 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.151878 s ] [ CPU TIME: 3926379.769894 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.868603 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.814281 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34109.925596 s ] [ CPU TIME: 3918075.986199 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.781334 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.237847 s ] [ CPU TIME: 3928367.525574 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.680534 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.186455 s ] [ CPU TIME: 3930210.999072 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 34110.060353 s ] [ CPU TIME: 3925727.222406 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.773281 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.844147 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.777039 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.182840 s ] [ CPU TIME: 3937248.226211 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 34110.121741 s ] [ CPU TIME: 3937682.482286 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 34110.104521 s ] [ CPU TIME: 3927124.015834 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 34110.092509 s ] [ CPU TIME: 3914880.980600 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 34110.119283 s ] [ CPU TIME: 3931619.760809 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.818794 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.073186 s ] [ CPU TIME: 3924508.106154 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.774963 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.253915 s ] [ CPU TIME: 3925018.179497 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.777058 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.165375 s ] [ CPU TIME: 3935114.314988 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 34110.152396 s ] [ CPU TIME: 3926226.311955 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 42.54633998870850
|
|
|
|
.. >>>>> [ RES MEM : 32.784416 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.180236 s ] [ CPU TIME: 3925130.039684 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 42.57568693161011
|
|
|
|
.. >>>>> [ RES MEM : 32.850990 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34110.101878 s ] [ CPU TIME: 3931085.059769 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
davidson.00000013
|
|
* Broadcast time 44.03363394737244
|
|
|
|
.. >>>>> [ RES MEM : 32.844040 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.698807 s ] [ CPU TIME: 4035112.888526 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 44.10973501205444
|
|
* Broadcast time 44.10970997810364
|
|
* Broadcast time 44.10978698730469
|
|
* Broadcast time 44.10965704917908
|
|
* Broadcast time 44.10974597930908
|
|
* Broadcast time 44.10973095893860
|
|
* Broadcast time 44.10977482795715
|
|
* Broadcast time 44.10978198051453
|
|
* Broadcast time 44.10981893539429
|
|
* Broadcast time 44.10982799530029
|
|
* Broadcast time 44.10978698730469
|
|
* Broadcast time 44.10988497734070
|
|
* Broadcast time 44.10979890823364
|
|
* Broadcast time 44.10972785949707
|
|
* Broadcast time 44.10976195335388
|
|
* Broadcast time 44.10982894897461
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.799854 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.658681 s ] [ CPU TIME: 4038206.685789 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.783878 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 35403.665304 s ] [ CPU TIME: 4053153.763373 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.853245 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.741423 s ] [ CPU TIME: 4041677.258293 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.681686 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.669323 s ] [ CPU TIME: 4048731.843396 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.874260 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.771908 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.858681 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 35403.576456 s ] [ CPU TIME: 4036441.337003 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 35403.551524 s ] [ CPU TIME: 4047835.057840 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.815281 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.689965 s ] [ CPU TIME: 4041196.335423 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.816525 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.429213 s ] [ CPU TIME: 4030716.814806 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 35403.686898 s ] [ CPU TIME: 4049857.222664 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.785622 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
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.. >>>>> [ WALL TIME: 35403.623863 s ] [ CPU TIME: 4047114.345012 s ] <<<<< ..
|
|
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Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.810856 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.786976 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
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.. >>>>> [ RES MEM : 32.768860 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.882805 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.813965 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.880932 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.626681 s ] [ CPU TIME: 4051975.844567 s ] <<<<< ..
|
|
|
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Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 35403.658058 s ] [ CPU TIME: 4041022.476989 s ] <<<<< ..
|
|
|
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Read n_states_diag
|
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.. >>>>> [ WALL TIME: 35403.658296 s ] [ CPU TIME: 4041565.524637 s ] <<<<< ..
|
|
|
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Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 35403.565976 s ] [ CPU TIME: 4038173.515929 s ] <<<<< ..
|
|
|
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Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 35403.610166 s ] [ CPU TIME: 4039572.654458 s ] <<<<< ..
|
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Read n_states_diag
|
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.. >>>>> [ WALL TIME: 35403.597849 s ] [ CPU TIME: 4027873.103033 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 44.11988210678101
|
|
|
|
.. >>>>> [ RES MEM : 32.832619 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.573840 s ] [ CPU TIME: 4051456.729475 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 44.18031311035156
|
|
|
|
.. >>>>> [ RES MEM : 32.854015 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35403.827150 s ] [ CPU TIME: 4038803.649789 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
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0 : Davidson done
|
|
----------
|
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
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----------
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0 : Davidson done
|
|
----------
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|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
davidson.00000014
|
|
* Broadcast time 42.57450604438782
|
|
* Broadcast time 42.57394123077393
|
|
* Broadcast time 42.57446503639221
|
|
|
|
* Broadcast time 42.57400107383728
|
|
* Broadcast time 42.57443690299988
|
|
* Broadcast time 42.57401299476624
|
|
* Broadcast time 42.57399892807007
|
|
* Broadcast time 42.57469201087952
|
|
* Broadcast time 42.57475495338440
|
|
* Broadcast time 42.57404303550720
|
|
* Broadcast time 42.57452297210693
|
|
|
|
.. >>>>> [ RES MEM : 32.784645 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
|
|
* Broadcast time 42.57465004920959
|
|
|
|
|
|
|
|
* Broadcast time 42.57463693618774
|
|
* Broadcast time 42.57453894615173
|
|
|
|
* Broadcast time 42.57480406761169
|
|
|
|
|
|
* Broadcast time 42.57460713386536
|
|
|
|
* Broadcast time 42.57494306564331
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 36705.627950 s ] [ CPU TIME: 4155550.834704 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.753185 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.767506 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.631000 s ] [ CPU TIME: 4150794.083098 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 36705.662149 s ] [ CPU TIME: 4153467.678367 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.809975 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.891693 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.872128 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.847233 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.536348 s ] [ CPU TIME: 4150292.383129 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.856247 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.858421 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.658576 s ] [ CPU TIME: 4165504.981230 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.860390 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.778023 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.641594 s ] [ CPU TIME: 4161168.894925 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.814884 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.627904 s ] [ CPU TIME: 4154783.917481 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.852810 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.713837 s ] [ CPU TIME: 4155597.529034 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.755962 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.568259 s ] [ CPU TIME: 4142889.494746 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 36705.523678 s ] [ CPU TIME: 4163619.493031 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.782291 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.746920 s ] [ CPU TIME: 4148352.648750 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 36705.597501 s ] [ CPU TIME: 4165696.960688 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 36705.729854 s ] [ CPU TIME: 4152340.394419 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 36705.595246 s ] [ CPU TIME: 4161353.888703 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.784786 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.638184 s ] [ CPU TIME: 4168554.416863 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 36705.537045 s ] [ CPU TIME: 4166214.421679 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.779858 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.580008 s ] [ CPU TIME: 4155847.424937 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 42.72088503837585
|
|
|
|
.. >>>>> [ RES MEM : 32.752777 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.694714 s ] [ CPU TIME: 4149094.769469 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 42.78390312194824
|
|
|
|
.. >>>>> [ RES MEM : 32.882286 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36705.611083 s ] [ CPU TIME: 4142921.897548 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
davidson.00000015
|
|
* Broadcast time 35.99990320205688
|
|
|
|
* Broadcast time 36.00012803077698
|
|
* Broadcast time 35.99984097480774
|
|
* Broadcast time 36.00018000602722
|
|
* Broadcast time 36.00006198883057
|
|
* Broadcast time 36.00005483627319
|
|
* Broadcast time 36.00014185905457
|
|
|
|
* Broadcast time 36.00019407272339
|
|
* Broadcast time 36.00026822090149
|
|
* Broadcast time 36.00013113021851
|
|
* Broadcast time 35.99996900558472
|
|
* Broadcast time 36.00021600723267
|
|
* Broadcast time 36.00011992454529
|
|
|
|
|
|
|
|
|
|
* Broadcast time 36.00020503997803
|
|
|
|
|
|
|
|
* Broadcast time 36.00026702880859
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.744602 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.717415 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.808884 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.619698 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.180076 s ] [ CPU TIME: 4273697.872258 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.721794 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.176873 s ] [ CPU TIME: 4282278.045327 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 38007.285786 s ] [ CPU TIME: 4259721.182737 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.888554 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.752972 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.781162 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.824333 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.789360 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.170085 s ] [ CPU TIME: 4266610.369110 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 38007.268667 s ] [ CPU TIME: 4264978.601796 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.765984 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.167069 s ] [ CPU TIME: 4269413.853399 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 38007.118794 s ] [ CPU TIME: 4270985.726051 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.844398 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.816792 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.772808 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.197504 s ] [ CPU TIME: 4280226.858051 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 38007.136455 s ] [ CPU TIME: 4277305.099879 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 38007.134236 s ] [ CPU TIME: 4272909.547370 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.711445 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.087727 s ] [ CPU TIME: 4262186.903817 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 38007.076205 s ] [ CPU TIME: 4280494.871284 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 38007.062625 s ] [ CPU TIME: 4277407.634856 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 38006.940393 s ] [ CPU TIME: 4256885.660889 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 38007.075446 s ] [ CPU TIME: 4263258.817173 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 36.00182008743286
|
|
|
|
.. >>>>> [ RES MEM : 32.747139 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.168521 s ] [ CPU TIME: 4269654.591696 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 36.00468802452087
|
|
|
|
.. >>>>> [ RES MEM : 32.823223 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.111528 s ] [ CPU TIME: 4255329.350618 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 36.15135312080383
|
|
|
|
.. >>>>> [ RES MEM : 32.769779 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.352251 s ] [ CPU TIME: 4267425.143409 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 36.20818901062012
|
|
|
|
.. >>>>> [ RES MEM : 32.815975 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38007.460568 s ] [ CPU TIME: 4272247.654051 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
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|
0 : Davidson done
|
|
----------
|
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0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
davidson.00000016
|
|
* Broadcast time 44.50817513465881
|
|
* Broadcast time 44.50821709632874
|
|
* Broadcast time 44.50831985473633
|
|
* Broadcast time 44.50827407836914
|
|
* Broadcast time 44.50834083557129
|
|
|
|
* Broadcast time 44.50841116905212
|
|
* Broadcast time 44.50830698013306
|
|
|
|
|
|
* Broadcast time 44.50839805603027
|
|
* Broadcast time 44.50827097892761
|
|
* Broadcast time 44.50809216499329
|
|
* Broadcast time 44.50838899612427
|
|
* Broadcast time 44.50838398933411
|
|
|
|
* Broadcast time 44.50831198692322
|
|
|
|
|
|
* Broadcast time 44.50853419303894
|
|
|
|
|
|
* Broadcast time 44.50843501091003
|
|
* Broadcast time 44.50853681564331
|
|
* Broadcast time 44.50853514671326
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.758652 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.611009 s ] [ CPU TIME: 4397199.457006 s ] <<<<< ..
|
|
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.831215 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.718010 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.659214 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.820855 s ] [ CPU TIME: 4371282.570394 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 39307.715182 s ] [ CPU TIME: 4387407.591875 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.816296 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.861412 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.653832 s ] [ CPU TIME: 4386973.766697 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.791386 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.736166 s ] [ CPU TIME: 4380023.295063 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.805630 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.642073 s ] [ CPU TIME: 4371700.182058 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 39307.787856 s ] [ CPU TIME: 4388002.855660 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.795582 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 39307.671341 s ] [ CPU TIME: 4390425.052055 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.788280 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 39307.597624 s ] [ CPU TIME: 4390714.809289 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.743359 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.702036 s ] [ CPU TIME: 4381978.769170 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.784058 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.622705 s ] [ CPU TIME: 4375424.296694 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 39307.732538 s ] [ CPU TIME: 4392853.401177 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.808453 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.610517 s ] [ CPU TIME: 4376264.648462 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.747524 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.804000 s ] [ CPU TIME: 4377219.861717 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.748051 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.669609 s ] [ CPU TIME: 4385757.577725 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.732525 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.783558 s ] [ CPU TIME: 4383447.232745 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.740688 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.814362 s ] [ CPU TIME: 4397163.891381 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 44.62029290199280
|
|
|
|
.. >>>>> [ RES MEM : 32.852413 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.590787 s ] [ CPU TIME: 4372712.180193 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 44.66341590881348
|
|
|
|
.. >>>>> [ RES MEM : 32.829834 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39307.860148 s ] [ CPU TIME: 4379408.870674 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
davidson.00000017
|
|
* Broadcast time 39.98344302177429
|
|
* Broadcast time 40.09171509742737
|
|
* Broadcast time 40.09193515777588
|
|
* Broadcast time 40.09154200553894
|
|
* Broadcast time 40.09217596054077
|
|
* Broadcast time 40.09221911430359
|
|
* Broadcast time 40.09212183952332
|
|
* Broadcast time 40.09222316741943
|
|
* Broadcast time 40.09175181388855
|
|
* Broadcast time 40.09212279319763
|
|
* Broadcast time 40.09161591529846
|
|
* Broadcast time 40.09178900718689
|
|
* Broadcast time 40.09252214431763
|
|
* Broadcast time 40.09231901168823
|
|
* Broadcast time 40.09237885475159
|
|
* Broadcast time 40.09180283546448
|
|
* Broadcast time 40.09247398376465
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.737785 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 40618.565414 s ] [ CPU TIME: 4496080.400135 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.826851 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.338912 s ] [ CPU TIME: 4490032.475146 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.782463 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.575547 s ] [ CPU TIME: 4509666.165049 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.628498 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.817604 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 40618.477120 s ] [ CPU TIME: 4512169.806999 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ WALL TIME: 40618.488736 s ] [ CPU TIME: 4488023.461862 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.797180 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.843075 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.823475 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.834770 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.581690 s ] [ CPU TIME: 4499264.399772 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 40618.670608 s ] [ CPU TIME: 4488139.758209 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.794670 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.821262 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.571687 s ] [ CPU TIME: 4495492.875755 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 40618.687704 s ] [ CPU TIME: 4482226.502520 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.806541 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.603161 s ] [ CPU TIME: 4491984.057032 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.845032 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 40618.599106 s ] [ CPU TIME: 4508932.843088 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 40618.538185 s ] [ CPU TIME: 4503206.784677 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 40618.654844 s ] [ CPU TIME: 4501244.002186 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.839592 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.701260 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.521224 s ] [ CPU TIME: 4501293.410965 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.602238 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.477786 s ] [ CPU TIME: 4487578.126419 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 40618.569684 s ] [ CPU TIME: 4494323.951004 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 32.855770 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.511498 s ] [ CPU TIME: 4486814.206897 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 40.17005300521851
|
|
|
|
.. >>>>> [ RES MEM : 32.758640 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.614449 s ] [ CPU TIME: 4496063.348207 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 40.27092409133911
|
|
|
|
.. >>>>> [ RES MEM : 32.842861 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40618.673094 s ] [ CPU TIME: 4505781.532914 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
davidson.00000018
|
|
* Broadcast time 41.82870388031006
|
|
* Broadcast time 41.82878899574280
|
|
* Broadcast time 41.82882118225098
|
|
* Broadcast time 41.82875704765320
|
|
|
|
|
|
* Broadcast time 41.82876205444336
|
|
* Broadcast time 41.82886505126953
|
|
* Broadcast time 41.82896518707275
|
|
* Broadcast time 41.82882285118103
|
|
* Broadcast time 41.82889795303345
|
|
|
|
* Broadcast time 41.82888221740723
|
|
* Broadcast time 41.82891392707825
|
|
* Broadcast time 41.82895803451538
|
|
* Broadcast time 41.82906603813171
|
|
* Broadcast time 41.82889103889465
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
* Broadcast time 41.82879090309143
|
|
.. >>>>> [ RES MEM : 32.837616 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.842075 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.800514 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.769623 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.797356 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.944776 s ] [ CPU TIME: 4607460.580796 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41942.030579 s ] [ CPU TIME: 4614264.253999 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.707928 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.975255 s ] [ CPU TIME: 4622157.107636 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41941.958027 s ] [ CPU TIME: 4615868.925076 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.828911 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.912471 s ] [ CPU TIME: 4607806.317476 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41942.063668 s ] [ CPU TIME: 4593328.226763 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 41.82939910888672
|
|
.. >>>>> [ RES MEM : 32.824001 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.798504 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.864124 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.759422 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.896543 s ] [ CPU TIME: 4614549.156600 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.811192 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 32.851509 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< ..
|
|
* Broadcast time 41.82890415191650
|
|
|
|
.. >>>>> [ RES MEM : 32.821651 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 41942.046483 s ] [ CPU TIME: 4600622.463648 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41941.884887 s ] [ CPU TIME: 4601457.846791 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.855469 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.853279 s ] [ CPU TIME: 4600508.305649 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41941.913982 s ] [ CPU TIME: 4618152.717754 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ WALL TIME: 41941.840395 s ] [ CPU TIME: 4619745.586384 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.719193 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.865773 s ] [ CPU TIME: 4602136.913882 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41941.954962 s ] [ CPU TIME: 4623398.115871 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41941.948019 s ] [ CPU TIME: 4606899.369726 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ RES MEM : 32.807529 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.854109 s ] [ CPU TIME: 4630346.754838 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ WALL TIME: 41941.945072 s ] [ CPU TIME: 4609913.029289 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 41.93652391433716
|
|
|
|
.. >>>>> [ RES MEM : 32.886917 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41941.825783 s ] [ CPU TIME: 4606044.056685 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Broadcast time 41.98900413513184
|
|
|
|
.. >>>>> [ RES MEM : 32.840828 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41942.139478 s ] [ CPU TIME: 4604172.181592 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
0 : Davidson done
|
|
----------
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
pt2.00000019
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 35.182938 GB ] [ VIRT MEM : 55.551765 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.147980 s ] [ CPU TIME: 4713760.538468 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.132221 GB ] [ VIRT MEM : 55.399872 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.268053 s ] [ CPU TIME: 4719417.613815 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.185917 GB ] [ VIRT MEM : 55.466068 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.198179 s ] [ CPU TIME: 4744840.794285 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.135952 GB ] [ VIRT MEM : 55.546703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.193183 s ] [ CPU TIME: 4734330.827592 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.182938 GB ] [ VIRT MEM : 55.551765 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.225283 s ] [ CPU TIME: 4713760.612022 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.175175 GB ] [ VIRT MEM : 55.532711 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.394972 s ] [ CPU TIME: 4728031.246491 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.034397 GB ] [ VIRT MEM : 55.539036 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.426473 s ] [ CPU TIME: 4714788.923829 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.132221 GB ] [ VIRT MEM : 55.399872 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.341592 s ] [ CPU TIME: 4719417.683837 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.185623 GB ] [ VIRT MEM : 55.455410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.390647 s ] [ CPU TIME: 4720348.115444 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.185917 GB ] [ VIRT MEM : 55.466068 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.272837 s ] [ CPU TIME: 4744840.868623 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.135952 GB ] [ VIRT MEM : 55.546703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.275642 s ] [ CPU TIME: 4734330.900324 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.175175 GB ] [ VIRT MEM : 55.532711 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.467512 s ] [ CPU TIME: 4728031.318796 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.130573 GB ] [ VIRT MEM : 55.463676 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.352923 s ] [ CPU TIME: 4734541.559734 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
|
|
.. >>>>> [ RES MEM : 35.134220 GB ] [ VIRT MEM : 55.519703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.424593 s ] [ CPU TIME: 4739757.867196 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.034397 GB ] [ VIRT MEM : 55.539036 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.500899 s ] [ CPU TIME: 4714788.997072 s ] <<<<< ..
|
|
|
|
* Broadcast time 39.45769715309143
|
|
|
|
.. >>>>> [ RES MEM : 35.140064 GB ] [ VIRT MEM : 55.524258 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.406820 s ] [ CPU TIME: 4718313.639067 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
* Number of selectors 83885998
|
|
|
|
.. >>>>> [ RES MEM : 35.133045 GB ] [ VIRT MEM : 55.472172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.448337 s ] [ CPU TIME: 4731664.294322 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.185623 GB ] [ VIRT MEM : 55.455410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.473457 s ] [ CPU TIME: 4720348.187259 s ] <<<<< ..
|
|
|
|
|
|
* Broadcast time 39.49699616432190
|
|
.. >>>>> [ RES MEM : 35.158058 GB ] [ VIRT MEM : 55.503250 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.378819 s ] [ CPU TIME: 4714261.156486 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.170895 GB ] [ VIRT MEM : 55.506054 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.567944 s ] [ CPU TIME: 4705231.092682 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.130573 GB ] [ VIRT MEM : 55.463676 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.426024 s ] [ CPU TIME: 4734541.632533 s ] <<<<< ..
|
|
|
|
* Broadcast time 39.51556897163391
|
|
* Number of generators 58499127
|
|
* Number of selectors 83885998
|
|
* Number of selectors 83885998
|
|
|
|
.. >>>>> [ RES MEM : 35.134220 GB ] [ VIRT MEM : 55.519703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.506015 s ] [ CPU TIME: 4739757.939139 s ] <<<<< ..
|
|
|
|
* Broadcast time 39.53434801101685
|
|
* Broadcast time 39.53421092033386
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.140064 GB ] [ VIRT MEM : 55.524258 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.483578 s ] [ CPU TIME: 4718313.715540 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.55284690856934
|
|
* Number of generators 58499127
|
|
* Number of generators 58499127
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.158058 GB ] [ VIRT MEM : 55.503250 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.452748 s ] [ CPU TIME: 4714261.229529 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 35.133045 GB ] [ VIRT MEM : 55.472172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.526195 s ] [ CPU TIME: 4731664.367260 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.59022617340088
|
|
* Number of selectors 83885998
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.170895 GB ] [ VIRT MEM : 55.506054 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.668960 s ] [ CPU TIME: 4705231.187452 s ] <<<<< ..
|
|
|
|
* Broadcast time 39.60890102386475
|
|
* Number of selectors 83885998
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.62806606292725
|
|
* Broadcast time 39.62808609008789
|
|
|
|
.. >>>>> [ RES MEM : 35.168480 GB ] [ VIRT MEM : 55.489754 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.577746 s ] [ CPU TIME: 4725380.335371 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.65745902061462
|
|
* Number of selectors 83885998
|
|
|
|
.. >>>>> [ RES MEM : 35.100128 GB ] [ VIRT MEM : 55.491940 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.610513 s ] [ CPU TIME: 4736267.904500 s ] <<<<< ..
|
|
|
|
* Broadcast time 39.65872502326965
|
|
|
|
.. >>>>> [ RES MEM : 35.125607 GB ] [ VIRT MEM : 55.492077 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.595550 s ] [ CPU TIME: 4726723.495774 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.70391082763672
|
|
|
|
.. >>>>> [ RES MEM : 35.231129 GB ] [ VIRT MEM : 55.529514 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.419319 s ] [ CPU TIME: 4721023.505556 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.210636 GB ] [ VIRT MEM : 55.536152 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.561133 s ] [ CPU TIME: 4714809.450814 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.168480 GB ] [ VIRT MEM : 55.489754 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.665686 s ] [ CPU TIME: 4725380.417981 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.100128 GB ] [ VIRT MEM : 55.491940 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.680699 s ] [ CPU TIME: 4736267.974431 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.114483 GB ] [ VIRT MEM : 55.498619 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.675238 s ] [ CPU TIME: 4722950.125218 s ] <<<<< ..
|
|
|
|
* Number of generators 58499127
|
|
* Number of generators 58499127
|
|
* Number of generators 58499127
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.210636 GB ] [ VIRT MEM : 55.536152 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.635233 s ] [ CPU TIME: 4714809.520455 s ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 35.125607 GB ] [ VIRT MEM : 55.492077 GB ] <<<<< ..
|
|
.. >>>>> [ RES MEM : 35.231129 GB ] [ VIRT MEM : 55.529514 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.678565 s ] [ CPU TIME: 4726723.565337 s ] <<<<< ..
|
|
|
|
.. >>>>> [ WALL TIME: 43793.500427 s ] [ CPU TIME: 4721023.577418 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.81040501594543
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.81174707412720
|
|
* Number of generators 58499127
|
|
|
|
.. >>>>> [ RES MEM : 35.114483 GB ] [ VIRT MEM : 55.498619 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43793.757716 s ] [ CPU TIME: 4722950.198272 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885998
|
|
* Number of selectors 83885998
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.86984515190125
|
|
* Broadcast time 39.87019205093384
|
|
* Broadcast time 39.87086701393127
|
|
* Number of selectors 83885998
|
|
* Broadcast time 39.94413399696350
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* pt2_n_tasks_max 870
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique beta determinants 2496369
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
* Number of unique alpha determinants 2496497
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.124851 GB ] [ VIRT MEM : 53.740871 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43845.462465 s ] [ CPU TIME: 4736260.603195 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.079754 GB ] [ VIRT MEM : 53.716793 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.098089 s ] [ CPU TIME: 4741680.023226 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.116295 GB ] [ VIRT MEM : 53.732178 GB ] <<<<< ..
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
.. >>>>> [ WALL TIME: 43846.236993 s ] [ CPU TIME: 4716709.745553 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
|
|
.. >>>>> [ RES MEM : 40.052227 GB ] [ VIRT MEM : 53.663086 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.148864 s ] [ CPU TIME: 4733591.538013 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.059696 GB ] [ VIRT MEM : 53.595341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.253134 s ] [ CPU TIME: 4721331.460518 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.094509 GB ] [ VIRT MEM : 53.658073 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.250477 s ] [ CPU TIME: 4736453.886173 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.106377 GB ] [ VIRT MEM : 53.659660 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.212937 s ] [ CPU TIME: 4746751.538405 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.125145 GB ] [ VIRT MEM : 53.695145 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.271229 s ] [ CPU TIME: 4716182.744355 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.094360 GB ] [ VIRT MEM : 53.652885 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.411453 s ] [ CPU TIME: 4722296.323964 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.075012 GB ] [ VIRT MEM : 53.684143 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.488633 s ] [ CPU TIME: 4727302.929629 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.102657 GB ] [ VIRT MEM : 53.742680 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.414976 s ] [ CPU TIME: 4715698.652898 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.141388 GB ] [ VIRT MEM : 53.721539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.305268 s ] [ CPU TIME: 4722935.932775 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.072124 GB ] [ VIRT MEM : 53.720623 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.590905 s ] [ CPU TIME: 4720265.526314 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.112705 GB ] [ VIRT MEM : 53.723625 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.757706 s ] [ CPU TIME: 4729943.108897 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.039036 GB ] [ VIRT MEM : 53.686741 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43846.980120 s ] [ CPU TIME: 4738195.575089 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.062820 GB ] [ VIRT MEM : 53.696491 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43847.005441 s ] [ CPU TIME: 4724870.214113 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.078194 GB ] [ VIRT MEM : 53.685173 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43847.054079 s ] [ CPU TIME: 4728653.269450 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.112133 GB ] [ VIRT MEM : 53.702930 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43847.363879 s ] [ CPU TIME: 4707163.992118 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
N_det 83886080
|
|
N_det_generators 83885998
|
|
N_det_selectors 83885998
|
|
pt2_e0_denominator -508.353858444926
|
|
pt2_stoch_istate 1
|
|
state_average_weight 1.00000000000000
|
|
selection_weight 1.00000000000000
|
|
Number of threads 128
|
|
Running PT2
|
|
|
|
.. >>>>> [ RES MEM : 40.138363 GB ] [ VIRT MEM : 53.729286 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43847.213576 s ] [ CPU TIME: 4716714.960854 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|