5511 lines
236 KiB
Plaintext
5511 lines
236 KiB
Plaintext
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Date: 22/05/2021 14:44:02
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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://10.131.9.13:41279
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Date: 22/05/2021 14:44:02
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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://10.131.9.38:41279
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Date: 22/05/2021 14:44:02
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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: 22/05/2021 14:44:02
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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: 22/05/2021 14:44:02
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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: 22/05/2021 14:44:02
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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: 22/05/2021 14:44:02
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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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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012680 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000419 s ] [ CPU TIME: 0.032110 s ] <<<<< ..
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Task server running : tcp://10.131.9.36:41279
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Task server running : tcp://10.131.9.15:41279
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Task server running : tcp://10.131.9.35:41279
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Task server running : tcp://10.131.9.14:41279
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Task server running : tcp://10.131.9.34:41279
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Date: 22/05/2021 14:44:02
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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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||
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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: 22/05/2021 14:44:02
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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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* mo_num 94
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MO map initialized: 9970345
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Task server running : tcp://10.131.9.16:41279
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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Task server running : tcp://10.131.9.33:41279
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.. >>>>> [ RES MEM : 0.016373 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080515 s ] [ CPU TIME: 1.708545 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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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 : 0.012684 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000292 s ] [ CPU TIME: 0.033199 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000228 s ] [ CPU TIME: 0.032135 s ] <<<<< ..
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* mo_num 94
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* mo_num 94
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.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094870 s ] [ CPU TIME: 3.534319 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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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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||
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Date: 22/05/2021 14:44:02
|
||
|
|
===============
|
||
|
|
Quantum Package
|
||
|
|
===============
|
||
|
|
|
||
|
|
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
|
||
|
|
Git Date : Fri Apr 23 23:57:13 2021 +0200
|
||
|
|
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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||
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EZFIO Dir : tetrazine
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.. >>>>> [ RES MEM : 0.016335 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077598 s ] [ CPU TIME: 4.952369 s ] <<<<< ..
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162851 s ] [ CPU TIME: 12.168230 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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Task server running : tcp://10.131.9.37:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016304 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091169 s ] [ CPU TIME: 6.243890 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012684 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.034395 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012684 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.034293 s ] <<<<< ..
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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 : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.033864 s ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.034197 s ] <<<<< ..
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||
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* mo_num 94
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* mo_num 94
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* mo_num 94
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* mo_num 94
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.000273 s ] [ CPU TIME: 0.034836 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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* mo_num 94
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||
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.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.112808 s ] [ CPU TIME: 9.426815 s ] <<<<< ..
|
||
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|
||
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* N_int 2
|
||
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||
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.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.113239 s ] [ CPU TIME: 9.049773 s ] <<<<< ..
|
||
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||
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* N_int 2
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||
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||
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.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.204688 s ] [ CPU TIME: 17.481920 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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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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||
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.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.126104 s ] [ CPU TIME: 11.116569 s ] <<<<< ..
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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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MO map initialized: 9970345
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
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.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.045437 s ] [ CPU TIME: 1.046573 s ] <<<<< ..
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||
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||
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.. >>>>> [ WALL TIME: 0.137411 s ] [ CPU TIME: 12.121092 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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||
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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||
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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||
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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||
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MO map initialized: 9970345
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MO map initialized: 9970345
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||
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.071921 s ] [ CPU TIME: 4.365482 s ] <<<<< ..
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||
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||
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 0.016312 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
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||
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.068322 s ] [ CPU TIME: 2.626660 s ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.251685 s ] [ CPU TIME: 23.445789 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.169453 s ] [ CPU TIME: 16.622664 s ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.076216 s ] [ CPU TIME: 4.708114 s ] <<<<< ..
|
||
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|
||
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
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AO map initialized : 12753775
|
||
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|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
Providing the AO integrals
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016327 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.078583 s ] [ CPU TIME: 3.475833 s ] <<<<< ..
|
||
|
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|
||
|
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
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|
||
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.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.173766 s ] [ CPU TIME: 16.740073 s ] <<<<< ..
|
||
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|
||
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|
AO map initialized : 12753775
|
||
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Providing the AO integrals
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
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|
||
|
|
.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.101601 s ] [ CPU TIME: 8.178718 s ] <<<<< ..
|
||
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* N_int 2
|
||
|
|
|
||
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.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.102268 s ] [ CPU TIME: 8.218446 s ] <<<<< ..
|
||
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||
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* N_int 2
|
||
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
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||
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.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.107907 s ] [ CPU TIME: 8.935316 s ] <<<<< ..
|
||
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||
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
||
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||
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.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
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||
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.. >>>>> [ WALL TIME: 0.288816 s ] [ CPU TIME: 28.160819 s ] <<<<< ..
|
||
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|
||
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||
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.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.203692 s ] [ CPU TIME: 20.532629 s ] <<<<< ..
|
||
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||
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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 : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.031996 s ] <<<<< ..
|
||
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|
||
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.204637 s ] [ CPU TIME: 21.086742 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.111396 s ] [ CPU TIME: 9.376680 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
AO map initialized : 12753775
|
||
|
|
Providing the AO integrals
|
||
|
|
.. >>>>> [ WALL TIME: 0.205086 s ] [ CPU TIME: 20.710311 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.113249 s ] [ CPU TIME: 9.657217 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.205948 s ] [ CPU TIME: 21.253592 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.113667 s ] [ CPU TIME: 9.464909 s ] <<<<< ..
|
||
|
|
|
||
|
|
* N_int 2
|
||
|
|
* mo_num 94
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.117102 s ] [ CPU TIME: 10.148394 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 12753775
|
||
|
|
Providing the AO integrals
|
||
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.116649 s ] [ CPU TIME: 10.041441 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.117322 s ] [ CPU TIME: 9.929717 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.118356 s ] [ CPU TIME: 10.256319 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.121032 s ] [ CPU TIME: 10.399782 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 12753775
|
||
|
|
Providing the AO integrals
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.215536 s ] [ CPU TIME: 22.036580 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.122131 s ] [ CPU TIME: 10.738401 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.300937 s ] [ CPU TIME: 29.700474 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.123701 s ] [ CPU TIME: 10.981834 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.216157 s ] [ CPU TIME: 22.548684 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.125100 s ] [ CPU TIME: 11.160425 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.127086 s ] [ CPU TIME: 11.412771 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.126270 s ] [ CPU TIME: 11.062395 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.128752 s ] [ CPU TIME: 9.849700 s ] <<<<< ..
|
||
|
|
|
||
|
|
* N_int 2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.128006 s ] [ CPU TIME: 11.283304 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.130050 s ] [ CPU TIME: 11.541932 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.132827 s ] [ CPU TIME: 10.364904 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.136271 s ] [ CPU TIME: 10.806032 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 12753775
|
||
|
|
Providing the AO integrals
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.229072 s ] [ CPU TIME: 24.156525 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016861 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.135740 s ] [ CPU TIME: 12.420287 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.314592 s ] [ CPU TIME: 31.383374 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.137379 s ] [ CPU TIME: 12.675868 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.231059 s ] [ CPU TIME: 23.969358 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.144549 s ] [ CPU TIME: 11.852387 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.146198 s ] [ CPU TIME: 12.062539 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.140517 s ] [ CPU TIME: 11.795969 s ] <<<<< ..
|
||
|
|
|
||
|
|
* N_int 2
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.147654 s ] [ CPU TIME: 12.247894 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.143887 s ] [ CPU TIME: 12.224747 s ] <<<<< ..
|
||
|
|
|
||
|
|
MO map initialized: 9970345
|
||
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.153111 s ] [ CPU TIME: 12.906271 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.042066 s ] [ CPU TIME: 0.423749 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.148870 s ] [ CPU TIME: 12.857047 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 12753775
|
||
|
|
Providing the AO integrals
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.158115 s ] [ CPU TIME: 15.291935 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.156689 s ] [ CPU TIME: 15.067462 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016911 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.335639 s ] [ CPU TIME: 34.032645 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.158731 s ] [ CPU TIME: 13.600122 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.250518 s ] [ CPU TIME: 26.417717 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.161080 s ] [ CPU TIME: 14.401730 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.162511 s ] [ CPU TIME: 14.586235 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016434 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.060240 s ] [ CPU TIME: 2.730132 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.166025 s ] [ CPU TIME: 15.031677 s ] <<<<< ..
|
||
|
|
|
||
|
|
* N_int 2
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.176006 s ] [ CPU TIME: 17.340021 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016434 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.066451 s ] [ CPU TIME: 3.517505 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016838 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.175176 s ] [ CPU TIME: 16.145117 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016434 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.073964 s ] [ CPU TIME: 4.474631 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 12753775
|
||
|
|
Providing the AO integrals
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.182607 s ] [ CPU TIME: 17.071768 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.190125 s ] [ CPU TIME: 19.109274 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.190165 s ] [ CPU TIME: 17.985926 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.196498 s ] [ CPU TIME: 18.337933 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.194965 s ] [ CPU TIME: 19.881229 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.288379 s ] [ CPU TIME: 31.171097 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.373838 s ] [ CPU TIME: 38.822978 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.196691 s ] [ CPU TIME: 20.133403 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.199300 s ] [ CPU TIME: 20.214493 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.210880 s ] [ CPU TIME: 21.903094 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.206576 s ] [ CPU TIME: 20.070521 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.212701 s ] [ CPU TIME: 20.394850 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.212629 s ] [ CPU TIME: 22.157905 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.211363 s ] [ CPU TIME: 21.747072 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.304550 s ] [ CPU TIME: 33.225219 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.389931 s ] [ CPU TIME: 40.869015 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016853 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.317599 s ] [ CPU TIME: 35.376514 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.322549 s ] [ CPU TIME: 35.955657 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.225133 s ] [ CPU TIME: 22.417499 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.229836 s ] [ CPU TIME: 24.085362 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.231307 s ] [ CPU TIME: 22.754209 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.408566 s ] [ CPU TIME: 43.228675 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.231325 s ] [ CPU TIME: 24.525867 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.229842 s ] [ CPU TIME: 24.301657 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.017075 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.323424 s ] [ CPU TIME: 35.616439 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.324665 s ] [ CPU TIME: 36.225014 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.012680 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.031924 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_num 94
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.144440 s ] [ CPU TIME: 13.420434 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.146538 s ] [ CPU TIME: 13.687919 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.148799 s ] [ CPU TIME: 13.975267 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017059 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.356586 s ] [ CPU TIME: 40.274815 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.155503 s ] [ CPU TIME: 14.780947 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.163337 s ] [ CPU TIME: 15.753041 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.170499 s ] [ CPU TIME: 16.619600 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
MO map initialized: 9970345
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.174426 s ] [ CPU TIME: 17.118417 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016354 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.048813 s ] [ CPU TIME: 1.036799 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.183435 s ] [ CPU TIME: 18.254492 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019558 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.491796 s ] [ CPU TIME: 49.432676 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.308660 s ] [ CPU TIME: 28.531585 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.502102 s ] [ CPU TIME: 50.743967 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.426498 s ] [ CPU TIME: 43.701442 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019558 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.329601 s ] [ CPU TIME: 31.197035 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.334107 s ] [ CPU TIME: 33.133422 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.336278 s ] [ CPU TIME: 33.561384 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.093538 s ] [ CPU TIME: 6.717327 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< ..
|
||
|
|
* N_int 2
|
||
|
|
.. >>>>> [ WALL TIME: 0.335888 s ] [ CPU TIME: 33.427076 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.338530 s ] [ CPU TIME: 30.958051 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.430973 s ] [ CPU TIME: 44.275194 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.337832 s ] [ CPU TIME: 33.610525 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019535 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.432199 s ] [ CPU TIME: 45.260319 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.343368 s ] [ CPU TIME: 34.466288 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019535 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.436471 s ] [ CPU TIME: 45.808487 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.348475 s ] [ CPU TIME: 34.962987 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.350905 s ] [ CPU TIME: 32.533594 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.443341 s ] [ CPU TIME: 45.846715 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.108074 s ] [ CPU TIME: 8.565542 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.351664 s ] [ CPU TIME: 35.520680 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.529106 s ] [ CPU TIME: 54.175873 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.350649 s ] [ CPU TIME: 35.308701 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.444455 s ] [ CPU TIME: 46.823021 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.111738 s ] [ CPU TIME: 9.031629 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 12753775
|
||
|
|
Providing the AO integrals
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.356166 s ] [ CPU TIME: 33.203030 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.350232 s ] [ CPU TIME: 33.817757 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.355205 s ] [ CPU TIME: 35.888127 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.118866 s ] [ CPU TIME: 9.931152 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.121102 s ] [ CPU TIME: 10.214830 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.122989 s ] [ CPU TIME: 10.454915 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.459731 s ] [ CPU TIME: 47.929199 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.261710 s ] [ CPU TIME: 23.299240 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.372073 s ] [ CPU TIME: 37.960395 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.372444 s ] [ CPU TIME: 38.078267 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.551017 s ] [ CPU TIME: 56.958156 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.367989 s ] [ CPU TIME: 36.073811 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.465958 s ] [ CPU TIME: 49.554552 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.374132 s ] [ CPU TIME: 35.485827 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.374083 s ] [ CPU TIME: 38.368665 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.137488 s ] [ CPU TIME: 12.249160 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.340043 s ] [ CPU TIME: 33.250101 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.263974 s ] [ CPU TIME: 28.304980 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.271503 s ] [ CPU TIME: 29.217694 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.274307 s ] [ CPU TIME: 29.575786 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.699762 s ] [ CPU TIME: 75.847993 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Nuclear Coordinates (Angstroms)
|
||
|
|
===============================
|
||
|
|
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
Atom Charge X Y Z
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
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
|
||
|
|
.. >>>>> [ WALL TIME: 0.614485 s ] [ CPU TIME: 67.584475 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
|
||
|
|
.. >>>>> [ WALL TIME: 0.521123 s ] [ CPU TIME: 56.888926 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 : 0.017124 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.280839 s ] [ CPU TIME: 30.398636 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.626565 s ] [ CPU TIME: 69.953261 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Nuclear Coordinates (Angstroms)
|
||
|
|
===============================
|
||
|
|
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< ..
|
||
|
|
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
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
|
||
|
|
.. >>>>> [ WALL TIME: 0.533407 s ] [ CPU TIME: 58.519704 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 : 0.019802 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.543757 s ] [ CPU TIME: 58.396063 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Nuclear Coordinates (Angstroms)
|
||
|
|
===============================
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.549838 s ] [ CPU TIME: 57.798487 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 0.549667 s ] [ CPU TIME: 60.665713 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
|
||
|
|
|
||
|
|
Nuclear Coordinates (Angstroms)
|
||
|
|
N 7.000000 0.000000 1.194211 0.661330
|
||
|
|
===============================
|
||
|
|
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
Atom Charge X Y Z
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
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
|
||
|
|
N 7.000000 0.000000 1.194211 -0.661330
|
||
|
|
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
|
||
|
|
H 1.000000 0.000000 0.000000 2.338174
|
||
|
|
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
|
||
|
|
H 1.000000 0.000000 0.000000 -2.338174
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
|
||
|
|
Minimal interatomic distance found: 1.0776 Angstrom
|
||
|
|
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 : 0.019756 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.444077 s ] [ CPU TIME: 46.462976 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.449595 s ] [ CPU TIME: 47.163556 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.457467 s ] [ CPU TIME: 48.164774 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 : 0.019600 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.401794 s ] [ CPU TIME: 41.052205 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.405308 s ] [ CPU TIME: 41.503242 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.409960 s ] [ CPU TIME: 42.094801 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.537219 s ] [ CPU TIME: 58.256689 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.629130 s ] [ CPU TIME: 69.931225 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 : 321.044759000000 s
|
||
|
|
wall time : 2.78827095031738 s ( x 115.141162649009 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.116581 GB ] [ VIRT MEM : 8.897213 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.976973 s ] [ CPU TIME: 337.713530 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 73.1072196960449 MB
|
||
|
|
Number of AO integrals : 6529765
|
||
|
|
cpu time : 318.320077000000 s
|
||
|
|
wall time : 2.77763605117798 s ( x 114.601074847442 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 73.1072196960449 MB
|
||
|
|
Number of AO integrals : 6529765
|
||
|
|
cpu time : 317.430733000000 s
|
||
|
|
wall time : 2.77362513542175 s ( x 114.446155302718 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.121822 GB ] [ VIRT MEM : 8.900154 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.892047 s ] [ CPU TIME: 327.743639 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.116821 GB ] [ VIRT MEM : 8.900154 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.893672 s ] [ CPU TIME: 327.623527 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 73.1072196960449 MB
|
||
|
|
Number of AO integrals : 6529765
|
||
|
|
cpu time : 318.594671000000 s
|
||
|
|
wall time : 2.81745696067810 s ( x 113.078806685062 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.116280 GB ] [ VIRT MEM : 8.897213 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.993187 s ] [ CPU TIME: 335.376442 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 73.1072196960449 MB
|
||
|
|
Number of AO integrals : 6529765
|
||
|
|
cpu time : 312.865087000000 s
|
||
|
|
wall time : 2.78248405456543 s ( x 112.440927194770 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.117565 GB ] [ VIRT MEM : 8.899174 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.905957 s ] [ CPU TIME: 323.316167 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
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 : 326.818685000000 s
|
||
|
|
wall time : 2.89035487174988 s ( x 113.072165703354 )
|
||
|
|
|
||
|
|
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 : 312.666279000000 s
|
||
|
|
wall time : 2.78291702270508 s ( x 112.351994848944 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.116669 GB ] [ VIRT MEM : 8.898193 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.098674 s ] [ CPU TIME: 344.349888 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 73.1072196960449 MB
|
||
|
|
Number of AO integrals : 6529765
|
||
|
|
cpu time : 313.015616000000 s
|
||
|
|
wall time : 2.76726293563843 s ( x 113.113796296262 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.118683 GB ] [ VIRT MEM : 8.900154 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.923582 s ] [ CPU TIME: 323.516250 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
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 : 315.626800000000 s
|
||
|
|
wall time : 2.78364109992981 s ( x 113.386312627716 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.122177 GB ] [ VIRT MEM : 8.901119 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.863539 s ] [ CPU TIME: 320.142494 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.739788 GB ] [ VIRT MEM : 11.114342 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.741402 GB ] [ VIRT MEM : 11.634094 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.739277 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.742901 GB ] [ VIRT MEM : 11.101627 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.737766 GB ] [ VIRT MEM : 11.084141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.083659 s ] [ CPU TIME: 347.654723 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 3.168889 s ] [ CPU TIME: 351.090719 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 2.991668 s ] [ CPU TIME: 336.693567 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 2.990178 s ] [ CPU TIME: 336.850938 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 3.083599 s ] [ CPU TIME: 342.862239 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.742901 GB ] [ VIRT MEM : 11.101627 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.737766 GB ] [ VIRT MEM : 11.084141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.739788 GB ] [ VIRT MEM : 11.114342 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.741402 GB ] [ VIRT MEM : 11.634094 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.992160 s ] [ CPU TIME: 337.106275 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 3.085615 s ] [ CPU TIME: 343.123869 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.739277 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.085856 s ] [ CPU TIME: 347.938135 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 3.171084 s ] [ CPU TIME: 351.374616 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 2.993932 s ] [ CPU TIME: 336.983493 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.118969 GB ] [ VIRT MEM : 8.897213 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.994191 s ] [ CPU TIME: 325.923508 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.740269 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.002657 s ] [ CPU TIME: 330.039310 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.740269 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.004202 s ] [ CPU TIME: 330.240039 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.737675 GB ] [ VIRT MEM : 11.077904 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.042105 s ] [ CPU TIME: 335.650074 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
Sorting the map
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.737675 GB ] [ VIRT MEM : 11.077904 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.046107 s ] [ CPU TIME: 336.162051 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.744930 GB ] [ VIRT MEM : 11.346184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2.939652 s ] [ CPU TIME: 326.896664 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 73.1072196960449 MB
|
||
|
|
Number of AO integrals : 6529765
|
||
|
|
cpu time : 326.776960000000 s
|
||
|
|
wall time : 2.88178110122681 s ( x 113.394095013284 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.116684 GB ] [ VIRT MEM : 8.899174 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.047264 s ] [ CPU TIME: 335.849772 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.740730 GB ] [ VIRT MEM : 11.635071 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.324803 s ] [ CPU TIME: 362.394043 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.744930 GB ] [ VIRT MEM : 11.346184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.220052 s ] [ CPU TIME: 358.604590 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.740730 GB ] [ VIRT MEM : 11.635071 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.349678 s ] [ CPU TIME: 364.860402 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
Buffers : 29.37022 MB / core
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.738911 GB ] [ VIRT MEM : 11.112675 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.214828 s ] [ CPU TIME: 344.095886 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.738911 GB ] [ VIRT MEM : 11.112675 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.217198 s ] [ CPU TIME: 344.401112 s ] <<<<< ..
|
||
|
|
|
||
|
|
11.00000 % in 1.87475204467773 s 36.7782745361328 MB
|
||
|
|
4.000000 % in 2.13310408592224 s 47.7076873779297 MB
|
||
|
|
19.00000 % in 2.14366197586060 s 53.1334457397461 MB
|
||
|
|
19.00000 % in 1.91497802734375 s 58.7425003051758 MB
|
||
|
|
9.000000 % in 2.42478680610657 s 94.7114334106445 MB
|
||
|
|
11.00000 % in 2.39741587638855 s 61.6790733337402 MB
|
||
|
|
18.00000 % in 2.44482207298279 s 94.8040924072266 MB
|
||
|
|
5.000000 % in 2.51718115806580 s 94.7789916992188 MB
|
||
|
|
16.00000 % in 2.58434796333313 s 94.6483383178711 MB
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 94.9244651794434 MB
|
||
|
|
Number of MO integrals: 5182363
|
||
|
|
cpu time : 256.854606000000 s
|
||
|
|
wall time : 2.70589613914490 s ( x 94.9240446757021 )
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.871609 s ] [ CPU TIME: 610.121882 s ] <<<<< ..
|
||
|
|
|
||
|
|
15.00000 % in 2.70988011360168 s 95.8321342468262 MB
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.925590 s ] [ CPU TIME: 616.978304 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 94.7208366394043 MB
|
||
|
|
Number of MO integrals: 5186139
|
||
|
|
cpu time : 278.763526000000 s
|
||
|
|
wall time : 2.91272401809692 s ( x 95.7054373390771 )
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.985755 s ] [ CPU TIME: 624.619972 s ] <<<<< ..
|
||
|
|
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 94.5586738586426 MB
|
||
|
|
Number of MO integrals: 5174137
|
||
|
|
cpu time : 278.071273000000 s
|
||
|
|
wall time : 2.90565800666809 s ( x 95.6999317751312 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
Size of MO map 94.7814903259277 MB
|
||
|
|
Number of MO integrals: 5183205
|
||
|
|
cpu time : 284.764440000000 s
|
||
|
|
wall time : 2.92795801162720 s ( x 97.2570094479407 )
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.928436 s ] [ CPU TIME: 621.267216 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.836449 s ] [ CPU TIME: 610.859012 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.519310 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.838749 s ] [ CPU TIME: 603.298079 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.842157 s ] [ CPU TIME: 611.585262 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 5.936536 s ] [ CPU TIME: 622.296746 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.519310 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.845055 s ] [ CPU TIME: 604.098937 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 94.8515853881836 MB
|
||
|
|
Number of MO integrals: 5192655
|
||
|
|
cpu time : 280.711907000000 s
|
||
|
|
wall time : 2.98084807395935 s ( x 94.1718262840349 )
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.845908 s ] [ CPU TIME: 612.061291 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.940425 s ] [ CPU TIME: 622.791517 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.519516 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.849566 s ] [ CPU TIME: 604.672160 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.951103 s ] [ CPU TIME: 624.148358 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.519516 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.862562 s ] [ CPU TIME: 606.323055 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.039715 s ] [ CPU TIME: 625.002633 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 5.860983 s ] [ CPU TIME: 613.978671 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.959171 s ] [ CPU TIME: 620.973305 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.964147 s ] [ CPU TIME: 621.605375 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.519516 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.965425 s ] [ CPU TIME: 625.967289 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 5.872070 s ] [ CPU TIME: 615.386745 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.510029 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.050902 s ] [ CPU TIME: 625.003340 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 5.873840 s ] [ CPU TIME: 607.752516 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.967931 s ] [ CPU TIME: 622.085632 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.970138 s ] [ CPU TIME: 622.369017 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.972233 s ] [ CPU TIME: 622.636095 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
* mo_label Canonical
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
* Number of determinants 1
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 94.6484146118164 MB
|
||
|
|
Number of MO integrals: 5172667
|
||
|
|
cpu time : 283.771064000000 s
|
||
|
|
wall time : 3.00657296180725 s ( x 94.3835614850422 )
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.910570 s ] [ CPU TIME: 613.025519 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.916846 s ] [ CPU TIME: 613.823332 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.931052 s ] [ CPU TIME: 615.628040 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 94.8601684570312 MB
|
||
|
|
Number of MO integrals: 5185488
|
||
|
|
cpu time : 287.029833000000 s
|
||
|
|
wall time : 3.02655696868896 s ( x 94.8370825229616 )
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.949421 s ] [ CPU TIME: 617.961423 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.508022 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.953094 s ] [ CPU TIME: 618.426642 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.549282 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.955910 s ] [ CPU TIME: 613.567043 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.549282 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.975129 s ] [ CPU TIME: 616.009613 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.575989 GB ] [ VIRT MEM : 9.474266 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.069976 s ] [ CPU TIME: 635.063348 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.549023 GB ] [ VIRT MEM : 9.436085 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.155603 s ] [ CPU TIME: 625.016950 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.554070 GB ] [ VIRT MEM : 9.439022 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.553791 GB ] [ VIRT MEM : 9.439014 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.977006 s ] [ CPU TIME: 628.723294 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.070445 s ] [ CPU TIME: 639.314109 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.558495 GB ] [ VIRT MEM : 9.448814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.986773 s ] [ CPU TIME: 622.107560 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.554070 GB ] [ VIRT MEM : 9.439022 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.987741 s ] [ CPU TIME: 630.091308 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.549023 GB ] [ VIRT MEM : 9.436085 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.167498 s ] [ CPU TIME: 625.017342 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.558495 GB ] [ VIRT MEM : 9.448814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.575989 GB ] [ VIRT MEM : 9.474266 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.990608 s ] [ CPU TIME: 622.600329 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.082560 s ] [ CPU TIME: 636.666395 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.553791 GB ] [ VIRT MEM : 9.439014 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.547016 GB ] [ VIRT MEM : 9.436073 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.086250 s ] [ CPU TIME: 641.326076 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 5.994517 s ] [ CPU TIME: 623.700356 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.547016 GB ] [ VIRT MEM : 9.436073 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.996567 s ] [ CPU TIME: 623.965217 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.549480 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.997880 s ] [ CPU TIME: 618.896972 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.549480 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.009155 s ] [ CPU TIME: 620.331922 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.549480 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.014314 s ] [ CPU TIME: 620.987525 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.588467 GB ] [ VIRT MEM : 9.485031 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.034255 s ] [ CPU TIME: 623.532208 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.588467 GB ] [ VIRT MEM : 9.485031 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.038056 s ] [ CPU TIME: 624.018775 s ] <<<<< ..
|
||
|
|
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 96.1309967041016 MB
|
||
|
|
Number of MO integrals: 5168842
|
||
|
|
cpu time : 258.123222000000 s
|
||
|
|
wall time : 2.81138396263123 s ( x 91.8135784478253 )
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.827973 s ] [ CPU TIME: 596.853510 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 ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.703354 GB ] [ VIRT MEM : 9.607952 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.855061 s ] [ CPU TIME: 600.294522 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.098503 s ] [ CPU TIME: 635.310424 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.710403 GB ] [ VIRT MEM : 9.610901 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.714828 GB ] [ VIRT MEM : 9.620693 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.732071 GB ] [ VIRT MEM : 9.646145 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.107814 s ] [ CPU TIME: 631.009793 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.109570 s ] [ CPU TIME: 625.495530 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.201482 s ] [ CPU TIME: 642.342984 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.705360 GB ] [ VIRT MEM : 9.607964 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.286902 s ] [ CPU TIME: 625.115559 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.709873 GB ] [ VIRT MEM : 9.610893 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.201941 s ] [ CPU TIME: 644.646033 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.872648 s ] [ CPU TIME: 602.529840 s ] <<<<< ..
|
||
|
|
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 95.8351478576660 MB
|
||
|
|
Number of MO integrals: 5179788
|
||
|
|
cpu time : 303.080892000000 s
|
||
|
|
wall time : 3.19615483283997 s ( x 94.8267239389950 )
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 5.888935 s ] [ CPU TIME: 604.598561 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.126719 s ] [ CPU TIME: 630.776100 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.890756 s ] [ CPU TIME: 604.830598 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.137315 s ] [ CPU TIME: 632.122895 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.744804 GB ] [ VIRT MEM : 9.656910 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.149055 s ] [ CPU TIME: 634.264662 s ] <<<<< ..
|
||
|
|
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 92.1426162719727 MB
|
||
|
|
Number of MO integrals: 5156523
|
||
|
|
cpu time : 308.615180000000 s
|
||
|
|
wall time : 3.18282198905945 s ( x 96.9627522559622 )
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.153125 s ] [ CPU TIME: 634.128566 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.155322 s ] [ CPU TIME: 634.412396 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.053913 s ] [ CPU TIME: 630.415459 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.528378 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.160439 s ] [ CPU TIME: 635.062491 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.568981 GB ] [ VIRT MEM : 9.457611 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.924452 s ] [ CPU TIME: 609.115768 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.568981 GB ] [ VIRT MEM : 9.457611 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.926884 s ] [ CPU TIME: 609.431994 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.061147 s ] [ CPU TIME: 631.334825 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.064959 s ] [ CPU TIME: 631.819883 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.067002 s ] [ CPU TIME: 632.079487 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.069665 s ] [ CPU TIME: 632.417719 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 1
|
||
|
|
* Dimension of the psi arrays 5242880
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.567383 GB ] [ VIRT MEM : 9.456635 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.181713 s ] [ CPU TIME: 637.773303 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.567383 GB ] [ VIRT MEM : 9.456635 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.183822 s ] [ CPU TIME: 638.045663 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.563927 GB ] [ VIRT MEM : 9.445877 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.090140 s ] [ CPU TIME: 635.029459 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.563927 GB ] [ VIRT MEM : 9.445877 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.091941 s ] [ CPU TIME: 635.262724 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.998482 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.439858 s ] [ CPU TIME: 640.388981 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.996250 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.998482 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.262867 s ] [ CPU TIME: 651.887931 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.440155 s ] [ CPU TIME: 640.428007 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.996250 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.263345 s ] [ CPU TIME: 651.953346 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.003380 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.262724 s ] [ CPU TIME: 642.979672 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003380 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.262987 s ] [ CPU TIME: 643.018533 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.007763 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.268401 s ] [ CPU TIME: 637.543263 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.007763 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.268664 s ] [ CPU TIME: 637.581434 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.025116 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.362604 s ] [ CPU TIME: 654.857032 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.025116 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.725315 GB ] [ VIRT MEM : 9.629490 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.362862 s ] [ CPU TIME: 654.895899 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ WALL TIME: 6.027382 s ] [ CPU TIME: 617.886342 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.002903 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.366356 s ] [ CPU TIME: 657.618218 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.002903 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.366642 s ] [ CPU TIME: 657.660535 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003380 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.025116 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.998482 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.996250 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.274486 s ] [ CPU TIME: 644.477254 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.368126 s ] [ CPU TIME: 655.561746 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ WALL TIME: 6.453366 s ] [ CPU TIME: 642.107057 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
.. >>>>> [ WALL TIME: 6.276123 s ] [ CPU TIME: 653.575517 s ] <<<<< ..
|
||
|
|
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.002903 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.368734 s ] [ CPU TIME: 657.926113 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.007763 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.281177 s ] [ CPU TIME: 639.170515 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.723717 GB ] [ VIRT MEM : 9.628513 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.285653 s ] [ CPU TIME: 651.073713 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.037716 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.290726 s ] [ CPU TIME: 646.853254 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.037716 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.291026 s ] [ CPU TIME: 646.900079 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.293395 s ] [ CPU TIME: 655.771659 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.470709 s ] [ CPU TIME: 644.310772 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.386071 s ] [ CPU TIME: 657.844597 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.292502 s ] [ CPU TIME: 646.767088 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.037716 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.293138 s ] [ CPU TIME: 647.168669 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.386604 s ] [ CPU TIME: 660.197929 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.294952 s ] [ CPU TIME: 640.919269 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.294773 s ] [ CPU TIME: 647.376582 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.720009 GB ] [ VIRT MEM : 9.617756 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.191210 s ] [ CPU TIME: 647.961353 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.400775 s ] [ CPU TIME: 659.711998 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.308746 s ] [ CPU TIME: 657.721222 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.486003 s ] [ CPU TIME: 646.255688 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.308989 s ] [ CPU TIME: 642.703742 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.307567 s ] [ CPU TIME: 649.003204 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.400797 s ] [ CPU TIME: 661.999380 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.401076 s ] [ CPU TIME: 659.751146 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.309070 s ] [ CPU TIME: 657.762824 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ WALL TIME: 6.486319 s ] [ CPU TIME: 646.296904 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.307838 s ] [ CPU TIME: 649.035793 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ WALL TIME: 6.309291 s ] [ CPU TIME: 642.742752 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ WALL TIME: 6.401089 s ] [ CPU TIME: 662.038887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.320624 s ] [ CPU TIME: 659.228729 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.412670 s ] [ CPU TIME: 663.508333 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.321209 s ] [ CPU TIME: 644.254723 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.328268 s ] [ CPU TIME: 651.308952 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.328588 s ] [ CPU TIME: 651.350111 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.331529 s ] [ CPU TIME: 652.045872 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.510094 s ] [ CPU TIME: 649.061627 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.331907 s ] [ CPU TIME: 651.770614 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.425997 s ] [ CPU TIME: 662.913595 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.353226 s ] [ CPU TIME: 659.255981 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.351876 s ] [ CPU TIME: 654.308611 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.445277 s ] [ CPU TIME: 667.647859 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.445510 s ] [ CPU TIME: 665.392738 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.352154 s ] [ CPU TIME: 654.666622 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.355489 s ] [ CPU TIME: 648.608830 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.532628 s ] [ CPU TIME: 649.062109 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016579 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.387752 s ] [ CPU TIME: 664.134813 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016579 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.388019 s ] [ CPU TIME: 664.178029 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.018173 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016579 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.152839 s ] [ CPU TIME: 633.264146 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.390479 s ] [ CPU TIME: 664.489440 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.018173 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ WALL TIME: 6.153100 s ] [ CPU TIME: 633.303577 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.018173 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.155353 s ] [ CPU TIME: 633.587555 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.396090 s ] [ CPU TIME: 665.200965 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.397415 s ] [ CPU TIME: 665.370685 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.397714 s ] [ CPU TIME: 665.411270 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.161981 s ] [ CPU TIME: 634.431000 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.166560 s ] [ CPU TIME: 635.011508 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.166879 s ] [ CPU TIME: 635.055395 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.404958 s ] [ CPU TIME: 666.329483 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.168592 s ] [ CPU TIME: 635.271323 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.406758 s ] [ CPU TIME: 666.558449 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.173990 s ] [ CPU TIME: 635.956888 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013073 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.306260 s ] [ CPU TIME: 662.671962 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013073 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.306536 s ] [ CPU TIME: 662.711845 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013073 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.308822 s ] [ CPU TIME: 663.002516 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.311108 s ] [ CPU TIME: 663.291917 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.316759 s ] [ CPU TIME: 664.009804 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.317049 s ] [ CPU TIME: 664.050114 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 212.8576743830178
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.319089 s ] [ CPU TIME: 664.307528 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.321299 s ] [ CPU TIME: 664.587824 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.727661 GB ] [ VIRT MEM : 12.054958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.526760 s ] [ CPU TIME: 676.657979 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.691082 GB ] [ VIRT MEM : 12.052021 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.712785 s ] [ CPU TIME: 672.065992 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.699921 GB ] [ VIRT MEM : 12.064751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.539839 s ] [ CPU TIME: 672.166564 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.718899 GB ] [ VIRT MEM : 12.052010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.541238 s ] [ CPU TIME: 683.262280 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.751503 GB ] [ VIRT MEM : 12.090202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.634769 s ] [ CPU TIME: 689.583687 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.728989 GB ] [ VIRT MEM : 12.100967 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.545117 s ] [ CPU TIME: 679.321882 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.727661 GB ] [ VIRT MEM : 12.054958 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.549661 s ] [ CPU TIME: 679.570626 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.751503 GB ] [ VIRT MEM : 12.090202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.699921 GB ] [ VIRT MEM : 12.064751 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.728989 GB ] [ VIRT MEM : 12.100967 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.551527 s ] [ CPU TIME: 673.657812 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.643517 s ] [ CPU TIME: 690.699648 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.550204 s ] [ CPU TIME: 679.972087 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.691082 GB ] [ VIRT MEM : 12.052021 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.718899 GB ] [ VIRT MEM : 12.052010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.728924 s ] [ CPU TIME: 674.120142 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.551689 s ] [ CPU TIME: 684.594854 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.726982 GB ] [ VIRT MEM : 12.054951 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.644375 s ] [ CPU TIME: 693.127798 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.726982 GB ] [ VIRT MEM : 12.054951 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.646179 s ] [ CPU TIME: 693.362206 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.751503 GB ] [ VIRT MEM : 12.090202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.674500 s ] [ CPU TIME: 693.689329 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.727234 GB ] [ VIRT MEM : 12.054951 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.675157 s ] [ CPU TIME: 697.043497 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.728989 GB ] [ VIRT MEM : 12.100967 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.582683 s ] [ CPU TIME: 683.107785 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.691082 GB ] [ VIRT MEM : 12.052021 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.718899 GB ] [ VIRT MEM : 12.052010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.761390 s ] [ CPU TIME: 677.247218 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.584181 s ] [ CPU TIME: 687.646057 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.710388 GB ] [ VIRT MEM : 12.072571 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.746117 GB ] [ VIRT MEM : 12.073547 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.582357 s ] [ CPU TIME: 689.008756 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.344948 s ] [ CPU TIME: 657.810687 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.699921 GB ] [ VIRT MEM : 12.064751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.610588 s ] [ CPU TIME: 679.236380 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.710388 GB ] [ VIRT MEM : 12.072571 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.727661 GB ] [ VIRT MEM : 12.054958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.746117 GB ] [ VIRT MEM : 12.073547 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.608445 s ] [ CPU TIME: 692.278477 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.612850 s ] [ CPU TIME: 685.627864 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.371042 s ] [ CPU TIME: 661.129553 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.703556 GB ] [ VIRT MEM : 12.061813 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.510845 s ] [ CPU TIME: 688.807531 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.703556 GB ] [ VIRT MEM : 12.061813 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.521144 s ] [ CPU TIME: 690.120281 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.746117 GB ] [ VIRT MEM : 12.073547 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.710388 GB ] [ VIRT MEM : 12.072571 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.627080 s ] [ CPU TIME: 694.011925 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.389730 s ] [ CPU TIME: 662.950919 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.703556 GB ] [ VIRT MEM : 12.061813 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.528877 s ] [ CPU TIME: 690.982344 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.736092 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.699524 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.737545 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.759060 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.705845 s ] [ CPU TIME: 698.603154 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.884475 s ] [ CPU TIME: 692.668064 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.799310 s ] [ CPU TIME: 709.382508 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.705704 s ] [ CPU TIME: 697.261144 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.799143 s ] [ CPU TIME: 712.537013 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.729485 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.708499 s ] [ CPU TIME: 703.245462 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.705711 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.709919 s ] [ CPU TIME: 691.699847 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.717003 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.717918 s ] [ CPU TIME: 705.285988 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.711178 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.616796 s ] [ CPU TIME: 702.024313 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.754173 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.486465 s ] [ CPU TIME: 675.054204 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.737545 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.699657 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.748523 s ] [ CPU TIME: 702.733724 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.927344 s ] [ CPU TIME: 698.146911 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.748808 s ] [ CPU TIME: 704.092739 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.842181 s ] [ CPU TIME: 714.859824 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.750139 s ] [ CPU TIME: 708.568346 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.750416 s ] [ CPU TIME: 696.880143 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.842174 s ] [ CPU TIME: 718.036159 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.717003 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.749159 s ] [ CPU TIME: 709.290185 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.851014 s ] [ CPU TIME: 715.983190 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.737545 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.757678 s ] [ CPU TIME: 705.219511 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.699657 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.717003 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.759257 s ] [ CPU TIME: 698.003396 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.757549 s ] [ CPU TIME: 703.879547 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.850996 s ] [ CPU TIME: 719.157239 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.759166 s ] [ CPU TIME: 709.714033 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.753269 s ] [ CPU TIME: 709.811175 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.936428 s ] [ CPU TIME: 699.298403 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.711178 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.647822 s ] [ CPU TIME: 705.997277 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.754173 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.517231 s ] [ CPU TIME: 678.996827 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.711178 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.649620 s ] [ CPU TIME: 706.225798 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.754173 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.518940 s ] [ CPU TIME: 679.214439 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.805041 s ] [ CPU TIME: 709.942367 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
.. >>>>> [ WALL TIME: 6.806846 s ] [ CPU TIME: 704.075494 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ WALL TIME: 6.695009 s ] [ CPU TIME: 712.024007 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ WALL TIME: 6.806724 s ] [ CPU TIME: 715.786249 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ WALL TIME: 6.898525 s ] [ CPU TIME: 725.224453 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ WALL TIME: 6.563335 s ] [ CPU TIME: 684.886578 s ] <<<<< ..
|
||
|
|
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
.. >>>>> [ WALL TIME: 6.984051 s ] [ CPU TIME: 705.379990 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
Providing the one-electron integrals
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.807286 s ] [ CPU TIME: 710.228064 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.699730 s ] [ CPU TIME: 712.622624 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.000628 s ] [ CPU TIME: 707.487348 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.915309 s ] [ CPU TIME: 727.355513 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ WALL TIME: 6.823615 s ] [ CPU TIME: 706.207747 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ WALL TIME: 6.823527 s ] [ CPU TIME: 717.920028 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.580634 s ] [ CPU TIME: 687.086369 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.730640 s ] [ CPU TIME: 716.549964 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.842364 s ] [ CPU TIME: 720.313042 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.019719 s ] [ CPU TIME: 709.913492 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.840976 s ] [ CPU TIME: 714.506875 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.842679 s ] [ CPU TIME: 708.629549 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.934393 s ] [ CPU TIME: 729.781523 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.859006 s ] [ CPU TIME: 716.797258 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
.. >>>>> [ WALL TIME: 7.037827 s ] [ CPU TIME: 712.213486 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
.. >>>>> [ WALL TIME: 6.748880 s ] [ CPU TIME: 718.865798 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
.. >>>>> [ WALL TIME: 6.952487 s ] [ CPU TIME: 732.078812 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.861487 s ] [ CPU TIME: 711.019835 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
.. >>>>> [ WALL TIME: 6.861336 s ] [ CPU TIME: 722.723423 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.738495 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.969196 s ] [ CPU TIME: 734.204730 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.706104 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.700462 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.878756 s ] [ CPU TIME: 713.214551 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 7.055972 s ] [ CPU TIME: 714.521940 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
.. >>>>> [ RES MEM : 1.738022 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.877544 s ] [ CPU TIME: 719.153924 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
.. >>>>> [ RES MEM : 1.712856 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.730347 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.767685 s ] [ CPU TIME: 721.257121 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.879389 s ] [ CPU TIME: 725.018226 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* 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
|
||
|
|
* 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://10.131.16.36:41279
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.676658 s ] [ CPU TIME: 699.279885 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.678537 s ] [ CPU TIME: 699.518970 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.756851 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.688454 s ] [ CPU TIME: 700.782173 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
* Number of active MOs 88
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.973452 s ] [ CPU TIME: 733.887406 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
|
||
|
|
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.071808 s ] [ CPU TIME: 740.067632 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ WALL TIME: 6.978504 s ] [ CPU TIME: 729.304115 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
* PT2 Energy denominator -294.6157430739187
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.975497 s ] [ CPU TIME: 734.125570 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.980187 s ] [ CPU TIME: 729.494956 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ WALL TIME: 7.073677 s ] [ CPU TIME: 740.282000 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.075059 s ] [ CPU TIME: 740.458186 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 6.981725 s ] [ CPU TIME: 729.691060 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.977379 s ] [ CPU TIME: 734.365106 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.983274 s ] [ CPU TIME: 729.888208 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.978957 s ] [ CPU TIME: 734.565721 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
.. >>>>> [ WALL TIME: 7.077041 s ] [ CPU TIME: 740.708608 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.759846 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.717621 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.736996 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.089280 s ] [ CPU TIME: 742.268623 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
.. >>>>> [ WALL TIME: 6.991406 s ] [ CPU TIME: 736.150767 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
.. >>>>> [ WALL TIME: 6.996030 s ] [ CPU TIME: 731.512230 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -294.6157430739187
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Number of active MOs 88
|
||
|
|
* Number of active MOs 88
|
||
|
|
* 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://10.131.16.36:41279
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
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://10.131.16.36:41279
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
pt2.00000085
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.752426 GB ] [ VIRT MEM : 12.854591 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.876690 s ] [ CPU TIME: 771.274251 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.773415 GB ] [ VIRT MEM : 12.835030 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.913425 s ] [ CPU TIME: 776.824783 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.773415 GB ] [ VIRT MEM : 12.835030 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.752426 GB ] [ VIRT MEM : 12.854591 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.923758 s ] [ CPU TIME: 772.961599 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 7.922174 s ] [ CPU TIME: 777.941915 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Number of selectors 5242878
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.774029 GB ] [ VIRT MEM : 12.830120 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.051291 s ] [ CPU TIME: 791.617288 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.774029 GB ] [ VIRT MEM : 12.830120 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.120792 s ] [ CPU TIME: 793.691157 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242878
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.750404 GB ] [ VIRT MEM : 12.835022 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.977059 s ] [ CPU TIME: 798.750362 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
.. >>>>> [ RES MEM : 1.771557 GB ] [ VIRT MEM : 12.825230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.094096 s ] [ CPU TIME: 808.843193 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.743595 GB ] [ VIRT MEM : 12.832069 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.277389 s ] [ CPU TIME: 774.002898 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.743595 GB ] [ VIRT MEM : 12.832069 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.294647 s ] [ CPU TIME: 774.545242 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.771557 GB ] [ VIRT MEM : 12.825230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 1.750404 GB ] [ VIRT MEM : 12.835022 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.117538 s ] [ CPU TIME: 809.253181 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 8.005884 s ] [ CPU TIME: 799.322812 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Broadcast time 1.187409162521362
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
* Broadcast time 1.187719106674194
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
* Broadcast time 1.192563056945801
|
||
|
|
* Broadcast time 1.192542076110840
|
||
|
|
* Broadcast time 1.192583084106445
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
* Broadcast time 1.192738056182861
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.796810 GB ] [ VIRT MEM : 12.846756 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.133358 s ] [ CPU TIME: 756.781893 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.796810 GB ] [ VIRT MEM : 12.846756 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.138791 s ] [ CPU TIME: 757.479374 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Broadcast time 1.210342884063721
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.798466 GB ] [ VIRT MEM : 12.866341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.495638 s ] [ CPU TIME: 797.351611 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.798466 GB ] [ VIRT MEM : 12.866341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.500782 s ] [ CPU TIME: 798.010791 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Broadcast time 1.236928939819336
|
||
|
|
* 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 core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.757416 GB ] [ VIRT MEM : 12.849701 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.563162 s ] [ CPU TIME: 817.642228 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.757416 GB ] [ VIRT MEM : 12.849701 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.568661 s ] [ CPU TIME: 817.697424 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Broadcast time 1.403457164764404
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.778458 GB ] [ VIRT MEM : 12.886887 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.698628 s ] [ CPU TIME: 822.486840 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3725382
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.778458 GB ] [ VIRT MEM : 12.886887 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.704855 s ] [ CPU TIME: 823.282900 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242878
|
||
|
|
* Broadcast time 1.487123966217041
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique beta determinants 332225
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
* Number of unique alpha determinants 332164
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.515614 GB ] [ VIRT MEM : 14.342606 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.017585 s ] [ CPU TIME: 1040.857618 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.512047 GB ] [ VIRT MEM : 14.341713 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.929409 s ] [ CPU TIME: 1027.396214 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.491512 GB ] [ VIRT MEM : 14.353859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.935775 s ] [ CPU TIME: 1017.298562 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.508816 GB ] [ VIRT MEM : 14.340206 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.945642 s ] [ CPU TIME: 1053.413162 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.489120 GB ] [ VIRT MEM : 14.345547 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.847927 s ] [ CPU TIME: 1045.192081 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.480782 GB ] [ VIRT MEM : 14.340385 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.142896 s ] [ CPU TIME: 1019.965478 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.531109 GB ] [ VIRT MEM : 14.357994 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.964485 s ] [ CPU TIME: 1005.674842 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.536201 GB ] [ VIRT MEM : 14.365898 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.339760 s ] [ CPU TIME: 1044.458919 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.889755 GB ] [ VIRT MEM : 21.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.403138 s ] [ CPU TIME: 1045.329192 s ] <<<<< ..
|
||
|
|
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.507050 GB ] [ VIRT MEM : 14.357719 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.409444 s ] [ CPU TIME: 1065.399375 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 5242880
|
||
|
|
N_det_generators 5242878
|
||
|
|
N_det_selectors 5242878
|
||
|
|
pt2_e0_denominator -508.274257241999
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.515907 GB ] [ VIRT MEM : 14.380241 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.536232 s ] [ CPU TIME: 1068.700443 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.035210 GB ] [ VIRT MEM : 22.387928 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.579323 s ] [ CPU TIME: 1052.453828 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.041996 GB ] [ VIRT MEM : 22.390362 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.594546 s ] [ CPU TIME: 1053.033883 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.060974 GB ] [ VIRT MEM : 22.388878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.607435 s ] [ CPU TIME: 1053.532526 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.072365 GB ] [ VIRT MEM : 22.320297 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.618728 s ] [ CPU TIME: 1053.958378 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.265747 GB ] [ VIRT MEM : 36.976398 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.212143 s ] [ CPU TIME: 1167.274597 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.242374 GB ] [ VIRT MEM : 36.979340 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.068682 s ] [ CPU TIME: 1180.700574 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.207314 GB ] [ VIRT MEM : 36.974178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.362019 s ] [ CPU TIME: 1152.794151 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.284695 GB ] [ VIRT MEM : 36.991787 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.139056 s ] [ CPU TIME: 1134.209399 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.287327 GB ] [ VIRT MEM : 36.999691 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.493519 s ] [ CPU TIME: 1175.667357 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.078175 GB ] [ VIRT MEM : 39.604610 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.569110 s ] [ CPU TIME: 1208.656581 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.087959 GB ] [ VIRT MEM : 39.579124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.572920 s ] [ CPU TIME: 1209.079071 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.088245 GB ] [ VIRT MEM : 39.514965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.576083 s ] [ CPU TIME: 1209.391745 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.078102 GB ] [ VIRT MEM : 39.428658 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.579310 s ] [ CPU TIME: 1209.645361 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.294407 GB ] [ VIRT MEM : 39.780968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.535377 s ] [ CPU TIME: 1233.214605 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.302689 GB ] [ VIRT MEM : 39.781040 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.538851 s ] [ CPU TIME: 1233.612485 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.332394 GB ] [ VIRT MEM : 39.819183 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.543496 s ] [ CPU TIME: 1234.171561 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.334145 GB ] [ VIRT MEM : 39.542664 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.834544 s ] [ CPU TIME: 1207.697269 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.337627 GB ] [ VIRT MEM : 39.819901 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.546301 s ] [ CPU TIME: 1234.512119 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.344822 GB ] [ VIRT MEM : 39.460629 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.840130 s ] [ CPU TIME: 1208.322910 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.378597 GB ] [ VIRT MEM : 39.495960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.858764 s ] [ CPU TIME: 1210.490347 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.374546 GB ] [ VIRT MEM : 39.453121 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.861839 s ] [ CPU TIME: 1210.798489 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.117874 GB ] [ VIRT MEM : 39.572849 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.851933 s ] [ CPU TIME: 1216.627008 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.130360 GB ] [ VIRT MEM : 39.572849 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.855243 s ] [ CPU TIME: 1217.054848 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.142193 GB ] [ VIRT MEM : 39.583282 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.858641 s ] [ CPU TIME: 1217.472166 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.159313 GB ] [ VIRT MEM : 39.585247 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.861573 s ] [ CPU TIME: 1217.844482 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 36.991512 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.765498 s ] [ CPU TIME: 1209.984870 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.214939 GB ] [ VIRT MEM : 37.014034 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.800366 s ] [ CPU TIME: 1194.884107 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.745636 GB ] [ VIRT MEM : 40.027248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.967475 s ] [ CPU TIME: 1213.778587 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.761898 GB ] [ VIRT MEM : 40.055813 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.971096 s ] [ CPU TIME: 1214.128898 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.184803 GB ] [ VIRT MEM : 31.876122 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.985622 s ] [ CPU TIME: 1149.284321 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.903706 GB ] [ VIRT MEM : 39.561184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.060253 s ] [ CPU TIME: 1223.517778 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.900837 GB ] [ VIRT MEM : 39.516460 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.064985 s ] [ CPU TIME: 1223.990244 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.715927 GB ] [ VIRT MEM : 36.459290 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.189108 s ] [ CPU TIME: 1157.018944 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.685738 GB ] [ VIRT MEM : 39.031158 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.512561 s ] [ CPU TIME: 1292.353706 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.682190 GB ] [ VIRT MEM : 39.022335 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.519101 s ] [ CPU TIME: 1293.080738 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.682701 GB ] [ VIRT MEM : 39.018135 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.521546 s ] [ CPU TIME: 1293.358470 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.690552 GB ] [ VIRT MEM : 39.018135 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.524740 s ] [ CPU TIME: 1293.767518 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.358023 s ] [ CPU TIME: 1281.424894 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.360557 s ] [ CPU TIME: 1281.752803 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.362492 s ] [ CPU TIME: 1281.997402 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.364631 s ] [ CPU TIME: 1282.273404 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.290066 GB ] [ VIRT MEM : 33.637882 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.727040 s ] [ CPU TIME: 1216.031649 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.186081 GB ] [ VIRT MEM : 33.449924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.752770 s ] [ CPU TIME: 1218.330673 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.192619 GB ] [ VIRT MEM : 33.449924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.756509 s ] [ CPU TIME: 1218.701361 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.189293 GB ] [ VIRT MEM : 33.430016 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.759688 s ] [ CPU TIME: 1218.972319 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.969597 GB ] [ VIRT MEM : 39.948215 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.376440 s ] [ CPU TIME: 1298.311600 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.001766 GB ] [ VIRT MEM : 39.995335 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.390855 s ] [ CPU TIME: 1300.129050 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.067211 GB ] [ VIRT MEM : 40.017056 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.423028 s ] [ CPU TIME: 1304.212797 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.082569 GB ] [ VIRT MEM : 40.024891 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.430976 s ] [ CPU TIME: 1305.217169 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
|
||
|
|
-------
|
||
|
|
----------
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
davidson.00000086
|
||
|
|
* Broadcast time 2.078521013259888
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.407711 GB ] [ VIRT MEM : 16.210335 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.362208 s ] [ CPU TIME: 123064.313164 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.102019071578979
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.511269 GB ] [ VIRT MEM : 16.319160 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.628098 s ] [ CPU TIME: 122999.392370 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.276693820953369
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.750931 GB ] [ VIRT MEM : 16.586800 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.798099 s ] [ CPU TIME: 122908.488536 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.282069921493530
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.619678 GB ] [ VIRT MEM : 16.456890 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.808231 s ] [ CPU TIME: 123018.215355 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.298907995223999
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.608276 GB ] [ VIRT MEM : 16.410572 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.919222 s ] [ CPU TIME: 123086.452703 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.301664113998413
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.640778 GB ] [ VIRT MEM : 16.479469 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.829402 s ] [ CPU TIME: 122883.297679 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.409340858459473
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.489483 GB ] [ VIRT MEM : 16.289230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.936786 s ] [ CPU TIME: 122917.522304 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.411959886550903
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.578583 GB ] [ VIRT MEM : 16.382145 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 986.031370 s ] [ CPU TIME: 123002.082791 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.422481060028076
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.536438 GB ] [ VIRT MEM : 16.386105 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 985.838459 s ] [ CPU TIME: 123018.387223 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.472215890884399
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.890610 GB ] [ VIRT MEM : 16.728203 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 986.177073 s ] [ CPU TIME: 123075.423660 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
davidson.00000087
|
||
|
|
* Broadcast time 1.952939033508301
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.779999 GB ] [ VIRT MEM : 18.159531 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.482349 s ] [ CPU TIME: 127608.946645 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.087627887725830
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.851414 GB ] [ VIRT MEM : 18.206310 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.821243 s ] [ CPU TIME: 127546.922365 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.097684144973755
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.700279 GB ] [ VIRT MEM : 18.013901 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.737136 s ] [ CPU TIME: 127481.712676 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.109915018081665
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.808292 GB ] [ VIRT MEM : 18.131256 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.506855 s ] [ CPU TIME: 127782.245378 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.113532066345215
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.473740 GB ] [ VIRT MEM : 17.826538 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.752924 s ] [ CPU TIME: 127614.430080 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.210632085800171
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.619896 GB ] [ VIRT MEM : 17.966049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.851415 s ] [ CPU TIME: 127506.206595 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.215654134750366
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.477596 GB ] [ VIRT MEM : 17.857735 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.856598 s ] [ CPU TIME: 127490.448077 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.339637041091919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.406185 GB ] [ VIRT MEM : 17.780556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1089.157860 s ] [ CPU TIME: 127583.362097 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.345205068588257
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.502132 GB ] [ VIRT MEM : 17.839161 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1088.979982 s ] [ CPU TIME: 127491.043636 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.390312910079956
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.590412 GB ] [ VIRT MEM : 17.910271 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1089.123040 s ] [ CPU TIME: 127521.329050 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
davidson.00000088
|
||
|
|
* Broadcast time 1.880400896072388
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.399361 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.581442 s ] [ CPU TIME: 131589.400152 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.949234008789062
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.336281 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.829166 s ] [ CPU TIME: 131420.160478 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.161998987197876
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.368633 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.858275 s ] [ CPU TIME: 131540.204514 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.203117132186890
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.382942 GB ] [ VIRT MEM : 17.751331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.997566 s ] [ CPU TIME: 131508.506799 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.209369897842407
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.430595 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1133.004643 s ] [ CPU TIME: 131480.762708 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.213798046112061
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.331787 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.916471 s ] [ CPU TIME: 131502.900174 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.216434955596924
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.406883 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.675014 s ] [ CPU TIME: 131703.153656 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.223782062530518
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.334995 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.814821 s ] [ CPU TIME: 131552.921081 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.225695848464966
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.389194 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.928045 s ] [ CPU TIME: 131500.726788 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.261261940002441
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.412540 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1132.962377 s ] [ CPU TIME: 131343.135820 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
davidson.00000089
|
||
|
|
* Broadcast time 2.226516008377075
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.337498 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.729668 s ] [ CPU TIME: 135120.017599 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.245635032653809
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.412857 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.327478 s ] [ CPU TIME: 135496.189076 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.248950004577637
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.389328 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.573406 s ] [ CPU TIME: 135071.188831 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.268704891204834
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.392586 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.594421 s ] [ CPU TIME: 135254.653352 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.271728992462158
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.385990 GB ] [ VIRT MEM : 17.830570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.596126 s ] [ CPU TIME: 135338.710463 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.274771928787231
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.412823 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.692343 s ] [ CPU TIME: 135381.138845 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.284718036651611
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.424709 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.703346 s ] [ CPU TIME: 135224.491299 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.287518978118896
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.347240 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.501933 s ] [ CPU TIME: 135312.444195 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.328027009963989
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.363529 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.654015 s ] [ CPU TIME: 135312.418755 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.486541032791138
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.348202 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1174.806220 s ] [ CPU TIME: 135306.565682 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
davidson.00000090
|
||
|
|
* Broadcast time 1.823513031005859
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.414635 GB ] [ VIRT MEM : 17.788578 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.559680 s ] [ CPU TIME: 138791.458763 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.884970903396606
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.369080 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.416951 s ] [ CPU TIME: 138974.285886 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.897392034530640
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.341476 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.540911 s ] [ CPU TIME: 139034.022333 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.908808231353760
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.348843 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.545919 s ] [ CPU TIME: 139037.818225 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.915051937103271
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.416973 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.314434 s ] [ CPU TIME: 139153.345619 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.917361021041870
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.338902 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.738055 s ] [ CPU TIME: 138691.977504 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.925619125366211
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.413204 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.567573 s ] [ CPU TIME: 138678.634159 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.041017055511475
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.411125 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.776297 s ] [ CPU TIME: 139070.543140 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.050834894180298
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.383648 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.692628 s ] [ CPU TIME: 139016.997205 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.087455034255981
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.414742 GB ] [ VIRT MEM : 17.835453 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1214.730599 s ] [ CPU TIME: 138882.685890 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
davidson.00000091
|
||
|
|
* Broadcast time 1.803756952285767
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.415970 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1254.911015 s ] [ CPU TIME: 142260.080500 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.918800115585327
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.372768 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1254.926905 s ] [ CPU TIME: 142573.855648 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.960644006729126
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.342564 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1255.152243 s ] [ CPU TIME: 142211.986016 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.963602066040039
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.397102 GB ] [ VIRT MEM : 17.793621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1254.976527 s ] [ CPU TIME: 142161.695932 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.979699850082397
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.404648 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1254.993862 s ] [ CPU TIME: 142442.947491 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.982855081558228
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.418468 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1254.995734 s ] [ CPU TIME: 142494.127255 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.987252950668335
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.353962 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1254.890306 s ] [ CPU TIME: 142575.049700 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.097686767578125
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.419945 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1254.868061 s ] [ CPU TIME: 142742.426403 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.103440999984741
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.417839 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1255.209727 s ] [ CPU TIME: 142600.676952 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.157170057296753
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.371113 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1255.171765 s ] [ CPU TIME: 142595.889692 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
davidson.00000092
|
||
|
|
* Broadcast time 1.995654106140137
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.375145 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.068489 s ] [ CPU TIME: 146078.876106 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.029634952545166
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.362873 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.207724 s ] [ CPU TIME: 146009.337351 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.031069993972778
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.433563 GB ] [ VIRT MEM : 17.835453 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.215066 s ] [ CPU TIME: 145920.483589 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.031200885772705
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.399330 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.214475 s ] [ CPU TIME: 145581.385101 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.046027898788452
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.400131 GB ] [ VIRT MEM : 17.740078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1293.986847 s ] [ CPU TIME: 146144.547097 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.047287225723267
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.445522 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.324544 s ] [ CPU TIME: 145689.530663 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.119347095489502
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.374260 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.303801 s ] [ CPU TIME: 146028.021171 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.148586988449097
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.395405 GB ] [ VIRT MEM : 17.751331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.425205 s ] [ CPU TIME: 146039.117741 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.155186176300049
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.413769 GB ] [ VIRT MEM : 17.830570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.337909 s ] [ CPU TIME: 145988.693430 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.184427976608276
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.347542 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.546362 s ] [ CPU TIME: 145660.992618 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
davidson.00000093
|
||
|
|
* Broadcast time 2.114762067794800
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.387054 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.472199 s ] [ CPU TIME: 149505.545477 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.162109136581421
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.356579 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.414321 s ] [ CPU TIME: 149487.982507 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.167560100555420
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.374325 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.531339 s ] [ CPU TIME: 149531.682830 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.178631067276001
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.420631 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.540655 s ] [ CPU TIME: 149380.985708 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.179420948028564
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.427570 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.541522 s ] [ CPU TIME: 149019.260048 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.184542894363403
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.351025 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.725416 s ] [ CPU TIME: 149108.618138 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.191879034042358
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.421185 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.311417 s ] [ CPU TIME: 149519.738056 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.265872001647949
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.396477 GB ] [ VIRT MEM : 17.751331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.721435 s ] [ CPU TIME: 149478.389813 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.298074960708618
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.415306 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.661373 s ] [ CPU TIME: 149353.118511 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.337892055511475
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.420303 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1333.794348 s ] [ CPU TIME: 149169.052946 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
davidson.00000094
|
||
|
|
* Broadcast time 1.733686923980713
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.402416 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.074593 s ] [ CPU TIME: 152410.633675 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.960839033126831
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.393879 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.301717 s ] [ CPU TIME: 152785.162242 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.968465089797974
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.351395 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.488085 s ] [ CPU TIME: 152528.911860 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.004818916320801
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.414673 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.346947 s ] [ CPU TIME: 152787.778154 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.188048124313354
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.446774 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.623381 s ] [ CPU TIME: 152620.750550 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.335813999176025
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.364887 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.672624 s ] [ CPU TIME: 152941.328243 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.399113893508911
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.402012 GB ] [ VIRT MEM : 17.740078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.498075 s ] [ CPU TIME: 152879.213992 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.402305126190186
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.374027 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.745399 s ] [ CPU TIME: 153005.480560 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.410596847534180
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.382820 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.642199 s ] [ CPU TIME: 152899.607867 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.455096960067749
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.421978 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1372.889935 s ] [ CPU TIME: 152838.925660 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
davidson.00000095
|
||
|
|
* Broadcast time 1.799674987792969
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.424778 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.094556 s ] [ CPU TIME: 156198.484508 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.802298069000244
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.386890 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.335083 s ] [ CPU TIME: 156227.210259 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.808944940567017
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.351398 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.525129 s ] [ CPU TIME: 155884.675745 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.812741994857788
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.404091 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.350268 s ] [ CPU TIME: 155811.686167 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.814260005950928
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.419621 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.446049 s ] [ CPU TIME: 155992.405024 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.931069135665894
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.421417 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.561865 s ] [ CPU TIME: 156169.548532 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.938799858093262
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.436386 GB ] [ VIRT MEM : 17.835453 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.477495 s ] [ CPU TIME: 156216.526938 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.948410987854004
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.350887 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.487555 s ] [ CPU TIME: 156446.274615 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.970121860504150
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.383083 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.397798 s ] [ CPU TIME: 156305.918648 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.050107002258301
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.420765 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1411.587478 s ] [ CPU TIME: 156244.969333 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
davidson.00000096
|
||
|
|
* Broadcast time 2.124773025512695
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.402866 GB ] [ VIRT MEM : 17.740078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1450.952139 s ] [ CPU TIME: 159495.002521 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.132714033126831
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.378376 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.204346 s ] [ CPU TIME: 159807.602872 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.133625030517578
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.353165 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.382282 s ] [ CPU TIME: 159206.812970 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.141494989395142
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.360165 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.101679 s ] [ CPU TIME: 159647.440683 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.144408941268921
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.395386 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.214286 s ] [ CPU TIME: 159648.570537 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.146864891052246
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.388180 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.212199 s ] [ CPU TIME: 159692.510158 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.158134937286377
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.449062 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.322483 s ] [ CPU TIME: 159416.387365 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.272344112396240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.415253 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.343573 s ] [ CPU TIME: 159579.796147 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.293643951416016
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.433628 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.363624 s ] [ CPU TIME: 159231.188583 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.328476905822754
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.422928 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1451.491794 s ] [ CPU TIME: 159561.736194 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
davidson.00000097
|
||
|
|
* Broadcast time 1.859575986862183
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.423439 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.857828 s ] [ CPU TIME: 162869.328787 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.900368928909302
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.366478 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.799602 s ] [ CPU TIME: 163102.982738 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.903045177459717
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.410282 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.806941 s ] [ CPU TIME: 162546.484987 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.913388013839722
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.424004 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.574705 s ] [ CPU TIME: 162887.778641 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.915970087051392
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.418858 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.821048 s ] [ CPU TIME: 162953.309615 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.917130947113037
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.355022 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.822687 s ] [ CPU TIME: 163223.145090 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 1.925812959671021
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.424278 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.829545 s ] [ CPU TIME: 162991.054177 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.030210971832275
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.424774 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1492.027537 s ] [ CPU TIME: 162926.471681 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.053459882736206
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.353844 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1492.136091 s ] [ CPU TIME: 162526.039032 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Broadcast time 2.080301046371460
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.381878 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1491.874466 s ] [ CPU TIME: 163023.439196 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
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
|
||
|
|
----------
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
pt2.00000098
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.754131 GB ] [ VIRT MEM : 18.126804 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1607.784621 s ] [ CPU TIME: 166288.288542 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.765598 GB ] [ VIRT MEM : 18.162766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.029092 s ] [ CPU TIME: 165918.939727 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.707352 GB ] [ VIRT MEM : 18.111816 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.038246 s ] [ CPU TIME: 166661.738607 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
* Number of generators 7555963
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.765598 GB ] [ VIRT MEM : 18.162766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 5.754131 GB ] [ VIRT MEM : 18.126804 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.041642 s ] [ CPU TIME: 165918.949175 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 1607.798990 s ] [ CPU TIME: 166288.298382 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.707352 GB ] [ VIRT MEM : 18.111816 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.048402 s ] [ CPU TIME: 166661.748583 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Broadcast time 2.384423971176147
|
||
|
|
* Broadcast time 2.384445905685425
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Broadcast time 2.386923074722290
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.754002 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.061220 s ] [ CPU TIME: 166401.601757 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.754002 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.070778 s ] [ CPU TIME: 166401.611113 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Broadcast time 2.411120176315308
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.770233 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.110771 s ] [ CPU TIME: 166353.487765 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.721081 GB ] [ VIRT MEM : 18.148876 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.107480 s ] [ CPU TIME: 166581.993243 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.748878 GB ] [ VIRT MEM : 18.138058 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.206123 s ] [ CPU TIME: 166325.721455 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.770233 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.121203 s ] [ CPU TIME: 166353.498023 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
* Number of generators 7555963
|
||
|
|
* Number of selectors 10485756
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.748878 GB ] [ VIRT MEM : 18.138058 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ RES MEM : 5.721081 GB ] [ VIRT MEM : 18.148876 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.226414 s ] [ CPU TIME: 166325.730922 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ WALL TIME: 1608.128480 s ] [ CPU TIME: 166582.003407 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Broadcast time 2.461680889129639
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.712967 GB ] [ VIRT MEM : 18.138580 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.023928 s ] [ CPU TIME: 166472.601858 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Number of selectors 10485756
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.712967 GB ] [ VIRT MEM : 18.138580 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.043788 s ] [ CPU TIME: 166472.611694 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Broadcast time 2.482125043869019
|
||
|
|
* Broadcast time 2.482327222824097
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Broadcast time 2.499966859817505
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.706726 GB ] [ VIRT MEM : 18.110943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.387844 s ] [ CPU TIME: 165950.538348 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.706726 GB ] [ VIRT MEM : 18.110943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.400261 s ] [ CPU TIME: 165950.548327 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Broadcast time 2.564777135848999
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.757973 GB ] [ VIRT MEM : 18.136234 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.344623 s ] [ CPU TIME: 166284.307549 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7555963
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.757973 GB ] [ VIRT MEM : 18.136234 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1608.360673 s ] [ CPU TIME: 166284.317847 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10485756
|
||
|
|
* Broadcast time 2.610107898712158
|
||
|
|
* 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
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* 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
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique beta determinants 547527
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
* Number of unique alpha determinants 547585
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.584133 GB ] [ VIRT MEM : 18.153507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.151974 s ] [ CPU TIME: 166319.075518 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.539978 GB ] [ VIRT MEM : 18.102558 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.160854 s ] [ CPU TIME: 167057.208009 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.570919 GB ] [ VIRT MEM : 18.107777 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1613.936539 s ] [ CPU TIME: 166683.810849 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.527264 GB ] [ VIRT MEM : 18.120853 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.157390 s ] [ CPU TIME: 166872.200052 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.566723 GB ] [ VIRT MEM : 18.128799 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.370499 s ] [ CPU TIME: 166724.686486 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.584351 GB ] [ VIRT MEM : 18.152683 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.369115 s ] [ CPU TIME: 166749.516903 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.537174 GB ] [ VIRT MEM : 18.129848 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.389440 s ] [ CPU TIME: 166978.298288 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.572746 GB ] [ VIRT MEM : 18.161152 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.428582 s ] [ CPU TIME: 166803.433761 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.498383 GB ] [ VIRT MEM : 18.040146 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1614.926284 s ] [ CPU TIME: 166353.212970 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
N_det 10485760
|
||
|
|
N_det_generators 10485756
|
||
|
|
N_det_selectors 10485756
|
||
|
|
pt2_e0_denominator -508.286329397632
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
selection_weight 1.00000000000000
|
||
|
|
Number of threads 128
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.595566 GB ] [ VIRT MEM : 18.148464 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1615.441811 s ] [ CPU TIME: 166767.656460 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
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
|
||
|
|
-------
|
||
|
|
----------
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Stopped
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|
||
|
|
Wall time: 0:52:55
|
||
|
|
|