2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Date: 13/12/2020 21:23:12
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2020-12-12 09:13:25 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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2021-01-02 15:30:56 +01:00
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Task server running : tcp://172.28.1.76:41279
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Task server running : tcp://172.28.1.71:41279
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Task server running : tcp://172.28.1.73:41279
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Task server running : tcp://172.28.1.74:41279
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Task server running : tcp://172.28.1.77:41279
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Task server running : tcp://172.28.1.78:41279
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Task server running : tcp://172.28.1.72:41279
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Task server running : tcp://172.28.1.70:41279
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Task server running : tcp://172.28.1.69:41279
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2020-12-12 09:13:25 +01:00
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MPI size: 9
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* mo_num 90
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.025757 GB ] [ VIRT MEM : 5.004066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081792 s ] [ CPU TIME: 4.818433 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.025757 GB ] [ VIRT MEM : 5.004066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099814 s ] [ CPU TIME: 5.987364 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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* N_int 2
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MO map initialized: 8386560
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MO map initialized: 8386560
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MO map initialized: 8386560
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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MO map initialized: 8386560
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.. >>>>> [ RES MEM : 0.025913 GB ] [ VIRT MEM : 5.004066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142726 s ] [ CPU TIME: 8.770885 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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MO map initialized: 8386560
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MO map initialized: 8386560
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MO map initialized: 8386560
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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MO map initialized: 8386560
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2020-12-12 09:13:25 +01:00
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.025913 GB ] [ VIRT MEM : 5.004066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185633 s ] [ CPU TIME: 11.554135 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.026165 GB ] [ VIRT MEM : 5.004066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214854 s ] [ CPU TIME: 13.404733 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.026196 GB ] [ VIRT MEM : 5.004066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.223797 s ] [ CPU TIME: 13.980509 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.026234 GB ] [ VIRT MEM : 5.004192 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.238457 s ] [ CPU TIME: 14.912743 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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MO map initialized: 8386560
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.026272 GB ] [ VIRT MEM : 5.004192 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.250284 s ] [ CPU TIME: 15.655913 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.026463 GB ] [ VIRT MEM : 5.004192 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.277142 s ] [ CPU TIME: 17.394333 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.026463 GB ] [ VIRT MEM : 5.004192 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.287152 s ] [ CPU TIME: 18.044186 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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Providing the AO integrals
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2021-01-02 15:30:56 +01:00
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AO map initialized : 10399080
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Providing the AO integrals
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.027905 GB ] [ VIRT MEM : 5.148743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.396680 s ] [ CPU TIME: 23.348001 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.028042 GB ] [ VIRT MEM : 5.148743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.405470 s ] [ CPU TIME: 23.925845 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.028069 GB ] [ VIRT MEM : 5.148743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.431249 s ] [ CPU TIME: 25.621772 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 0.028080 GB ] [ VIRT MEM : 5.148743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.459298 s ] [ CPU TIME: 27.467472 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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AO integrals provided:
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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2021-01-02 15:30:56 +01:00
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cpu time : 225.309616000000 s
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wall time : 3.59950804710388 s ( x 62.5945582150542 )
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2020-12-12 09:13:25 +01:00
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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2021-01-02 15:30:56 +01:00
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cpu time : 224.153200000000 s
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wall time : 3.59974193572998 s ( x 62.2692415184325 )
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2020-12-12 09:13:25 +01:00
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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2021-01-02 15:30:56 +01:00
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cpu time : 234.649263000000 s
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wall time : 3.71897602081299 s ( x 63.0951266388387 )
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2020-12-12 09:13:25 +01:00
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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2021-01-02 15:30:56 +01:00
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cpu time : 235.485791000000 s
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wall time : 3.69731116294861 s ( x 63.6910935059628 )
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2020-12-12 09:13:25 +01:00
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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2021-01-02 15:30:56 +01:00
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cpu time : 231.693310000000 s
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wall time : 3.73092293739319 s ( x 62.1008029080025 )
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2020-12-12 09:13:25 +01:00
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
|
2021-01-02 15:30:56 +01:00
|
|
|
cpu time : 232.740009000000 s
|
|
|
|
|
wall time : 3.73602318763733 s ( x 62.2961896409389 )
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
AO -> MO integrals transformation
|
|
|
|
|
---------------------------------
|
|
|
|
|
|
|
|
|
|
AO integrals provided:
|
|
|
|
|
Size of AO map : 64.4195499420166 MB
|
|
|
|
|
Number of AO integrals : 5464954
|
2021-01-02 15:30:56 +01:00
|
|
|
cpu time : 235.019798000000 s
|
|
|
|
|
wall time : 3.75176787376404 s ( x 62.6424144317360 )
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
AO -> MO integrals transformation
|
|
|
|
|
---------------------------------
|
|
|
|
|
|
|
|
|
|
AO integrals provided:
|
|
|
|
|
Size of AO map : 64.4195499420166 MB
|
|
|
|
|
Number of AO integrals : 5464954
|
2021-01-02 15:30:56 +01:00
|
|
|
cpu time : 234.782031000000 s
|
|
|
|
|
wall time : 3.75499486923218 s ( x 62.5252601338463 )
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
AO -> MO integrals transformation
|
|
|
|
|
---------------------------------
|
|
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
Read mo_coef
|
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
AO integrals provided:
|
|
|
|
|
Size of AO map : 64.4195499420166 MB
|
|
|
|
|
Number of AO integrals : 5464954
|
2021-01-02 15:30:56 +01:00
|
|
|
cpu time : 237.690127000000 s
|
|
|
|
|
wall time : 3.80013799667358 s ( x 62.5477620044482 )
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
AO -> MO integrals transformation
|
|
|
|
|
---------------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
Buffers : 25.31765 MB / core
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 0.103931 GB ] [ VIRT MEM : 5.279884 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4.126704 s ] [ CPU TIME: 255.248825 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Buffers : 25.31765 MB / core
|
2021-01-02 15:30:56 +01:00
|
|
|
28.42105 % in 2.67751407623291 s 4.09926605224609 MB
|
|
|
|
|
7.368421 % in 2.68257308006287 s 4.19467163085938 MB
|
|
|
|
|
1.052632 % in 4.03143692016602 s 124.642059326172 MB
|
|
|
|
|
1.052632 % in 4.09510493278503 s 124.027359008789 MB
|
|
|
|
|
5.263158 % in 4.10759997367859 s 123.940326690674 MB
|
|
|
|
|
5.263158 % in 4.12688398361206 s 123.998882293701 MB
|
|
|
|
|
2.105263 % in 4.13027596473694 s 123.733245849609 MB
|
|
|
|
|
90.52631 % in 4.13519001007080 s 124.733249664307 MB
|
|
|
|
|
30.52632 % in 4.18051290512085 s 124.135524749756 MB
|
|
|
|
|
1.052632 % in 4.22790813446045 s 123.971244812012 MB
|
|
|
|
|
93.68421 % in 4.23730516433716 s 124.060947418213 MB
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 123.655845642090 MB
|
|
|
|
|
Number of MO integrals: 6384048
|
|
|
|
|
cpu time : 317.346706000000 s
|
|
|
|
|
wall time : 5.07938504219055 s ( x 62.4773871962934 )
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 124.628669738770 MB
|
|
|
|
|
Number of MO integrals: 6408132
|
|
|
|
|
cpu time : 314.010389000000 s
|
|
|
|
|
wall time : 4.96738100051880 s ( x 63.2144763945436 )
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 123.800022125244 MB
|
|
|
|
|
Number of MO integrals: 6386985
|
|
|
|
|
cpu time : 317.344246000000 s
|
|
|
|
|
wall time : 4.96642613410950 s ( x 63.8979091666086 )
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 123.718826293945 MB
|
|
|
|
|
Number of MO integrals: 6394020
|
|
|
|
|
cpu time : 318.626403000000 s
|
|
|
|
|
wall time : 4.95355606079102 s ( x 64.3227610810807 )
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 123.393241882324 MB
|
|
|
|
|
Number of MO integrals: 6384505
|
|
|
|
|
cpu time : 318.595563000000 s
|
|
|
|
|
wall time : 4.98159694671631 s ( x 63.9545042298147 )
|
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 123.273822784424 MB
|
|
|
|
|
Number of MO integrals: 6385698
|
|
|
|
|
cpu time : 320.205435000000 s
|
|
|
|
|
wall time : 4.98892188072205 s ( x 64.1832930351791 )
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.834297 GB ] [ VIRT MEM : 6.083271 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 9.005053 s ] [ CPU TIME: 568.709403 s ] <<<<< ..
|
|
|
|
|
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 124.358493804932 MB
|
|
|
|
|
Number of MO integrals: 6385532
|
|
|
|
|
cpu time : 319.196416000000 s
|
|
|
|
|
wall time : 4.97301411628723 s ( x 64.1857047931138 )
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 123.377506256104 MB
|
|
|
|
|
Number of MO integrals: 6391017
|
|
|
|
|
cpu time : 319.891823000000 s
|
|
|
|
|
wall time : 4.92928504943848 s ( x 64.8961907845927 )
|
2020-12-12 09:13:25 +01:00
|
|
|
Molecular integrals provided:
|
2021-01-02 15:30:56 +01:00
|
|
|
Size of MO map 122.834178924561 MB
|
|
|
|
|
Number of MO integrals: 6379459
|
|
|
|
|
cpu time : 320.419112000000 s
|
|
|
|
|
wall time : 5.14145684242249 s ( x 62.3206849382069 )
|
2020-12-12 09:13:25 +01:00
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 0.834297 GB ] [ VIRT MEM : 6.083271 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 9.058880 s ] [ CPU TIME: 572.522599 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 0.834297 GB ] [ VIRT MEM : 6.083271 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 9.061567 s ] [ CPU TIME: 572.713426 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
* Number of virtual MOs 0
|
|
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
|
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of active MOs 85
|
2020-12-12 09:13:25 +01:00
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
|
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
|
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
|
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
2021-01-02 15:30:56 +01:00
|
|
|
78 79 80 81 82 83
|
|
|
|
|
84 85 86 87 88 89
|
|
|
|
|
90
|
|
|
|
|
78 79 80 81 82 83
|
|
|
|
|
84 85 86 87 88 89
|
|
|
|
|
90
|
|
|
|
|
* Number of inactive MOs 0
|
|
|
|
|
84 85 86 87 88 89
|
|
|
|
|
90
|
|
|
|
|
84 85 86 87 88 89
|
|
|
|
|
90
|
|
|
|
|
84 85 86 87 88 89
|
|
|
|
|
90
|
2020-12-12 09:13:25 +01:00
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
2021-01-02 15:30:56 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.834297 GB ] [ VIRT MEM : 6.083271 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 9.085609 s ] [ CPU TIME: 574.416819 s ] <<<<< ..
|
|
|
|
|
|
2020-12-12 09:13:25 +01:00
|
|
|
Active MOs:
|
|
|
|
|
6 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
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* mo_label Natural
|
|
|
|
|
* Number of determinants 1
|
2021-01-02 15:30:56 +01:00
|
|
|
* Dimension of the psi arrays 83664815
|
2020-12-12 09:13:25 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 1.457840 GB ] [ VIRT MEM : 6.706810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.901006 s ] [ CPU TIME: 582.469717 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 1.457840 GB ] [ VIRT MEM : 6.706810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.908194 s ] [ CPU TIME: 582.470366 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 3.951118 GB ] [ VIRT MEM : 9.200466 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 12.649691 s ] [ CPU TIME: 585.190691 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 8.626385 GB ] [ VIRT MEM : 13.876755 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.344888 s ] [ CPU TIME: 602.277706 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
2021-01-02 15:30:56 +01:00
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|
|
.. >>>>> [ RES MEM : 8.626385 GB ] [ VIRT MEM : 13.876755 GB ] <<<<< ..
|
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.. >>>>> [ WALL TIME: 16.345095 s ] [ CPU TIME: 602.277861 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
* Number of generators 1
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 8.626385 GB ] [ VIRT MEM : 13.876755 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.345292 s ] [ CPU TIME: 602.277998 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
|
* Number of selectors 1
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|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 8.626385 GB ] [ VIRT MEM : 16.993950 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.388349 s ] [ CPU TIME: 602.279389 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 8.626385 GB ] [ VIRT MEM : 16.993950 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.412273 s ] [ CPU TIME: 602.280156 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
2021-01-02 15:30:56 +01:00
|
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|
.. >>>>> [ RES MEM : 8.626385 GB ] [ VIRT MEM : 16.993950 GB ] <<<<< ..
|
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|
.. >>>>> [ WALL TIME: 16.412466 s ] [ CPU TIME: 602.280289 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
|
|
* Nuclear repulsion energy 161.1082298389516
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 8.626385 GB ] [ VIRT MEM : 16.993950 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.419080 s ] [ CPU TIME: 602.280860 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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|
|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 9.219585 GB ] [ VIRT MEM : 18.879822 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 16.829567 s ] [ CPU TIME: 627.528310 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
|
.. >>>>> [ RES MEM : 9.219585 GB ] [ VIRT MEM : 18.879822 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 16.858672 s ] [ CPU TIME: 628.022991 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
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|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
|
.. >>>>> [ RES MEM : 9.222824 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
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|
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|
|
.. >>>>> [ WALL TIME: 16.922981 s ] [ CPU TIME: 632.308175 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
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|
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|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
|
.. >>>>> [ RES MEM : 9.222824 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.929984 s ] [ CPU TIME: 632.783151 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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|
Providing the one-electron integrals
|
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|
Providing the one-electron integrals
|
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|
Providing the one-electron integrals
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|
|
Providing the one-electron integrals
|
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|
|
Providing the one-electron integrals
|
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|
|
Providing the one-electron integrals
|
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|
|
Providing the one-electron integrals
|
2021-01-02 15:30:56 +01:00
|
|
|
Providing the one-electron integrals
|
|
|
|
|
.. >>>>> [ RES MEM : 9.223293 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 16.954694 s ] [ CPU TIME: 634.442988 s ] <<<<< ..
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|
Providing the one-electron integrals
|
2020-12-12 09:13:25 +01:00
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 9.223293 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 16.988733 s ] [ CPU TIME: 636.773912 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
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|
|
* PT2 Energy denominator -228.6415303935705
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|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 9.223469 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 17.002060 s ] [ CPU TIME: 637.690844 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
2021-01-02 15:30:56 +01:00
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|
|
.. >>>>> [ RES MEM : 9.223469 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 17.009192 s ] [ CPU TIME: 638.188959 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
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|
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|
|
Read n_states_diag
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|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
2021-01-02 15:30:56 +01:00
|
|
|
Diagonalization of H using Lapack
|
2020-12-12 09:13:25 +01:00
|
|
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|
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|
|
Diagonalization of H using Lapack
|
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|
|
Diagonalization of H using Lapack
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 9.223469 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
|
|
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|
.. >>>>> [ WALL TIME: 17.011987 s ] [ CPU TIME: 638.383547 s ] <<<<< ..
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|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
2020-12-12 09:13:25 +01:00
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
Diagonalization of H using Lapack
|
|
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|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 9.223904 GB ] [ VIRT MEM : 18.946041 GB ] <<<<< ..
|
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|
.. >>>>> [ WALL TIME: 17.014383 s ] [ CPU TIME: 638.550403 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
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|
|
* Energy of state 1 -228.6415303935705
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|
|
* S^2 of state 1 0.000000000000000
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|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
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|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
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|
.. >>>>> [ RES MEM : 9.243164 GB ] [ VIRT MEM : 22.086720 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.032365 s ] [ CPU TIME: 639.776420 s ] <<<<< ..
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|
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
|
|
|
|
Switched to qp_run master : tcp://172.28.1.68:41279
|
2020-12-12 09:13:25 +01:00
|
|
|
davidson.00000002
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 12.33332610130310
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 9.243275 GB ] [ VIRT MEM : 25.203915 GB ] <<<<< ..
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|
|
|
.. >>>>> [ WALL TIME: 881.282447 s ] [ CPU TIME: 660.219700 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 4572338
|
|
|
|
|
* Number of unique alpha determinants 4612009
|
|
|
|
|
0 : Davidson done
|
|
|
|
|
8 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
7 : Davidson done
|
|
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
3 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
6 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
2 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
|
|
|
|
davidson.00000003
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 13.49100708961487
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 25.115326 GB ] [ VIRT MEM : 43.700459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8051.267100 s ] [ CPU TIME: 471172.026560 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 4572338
|
|
|
|
|
* Number of unique alpha determinants 4612009
|
|
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
|
|
|
|
2 : Davidson done
|
|
|
|
|
0 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
3 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
7 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
8 : Davidson done
|
|
|
|
|
6 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
4 : Davidson done
|
|
|
|
|
----------
|
|
|
|
|
davidson.00000004
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 13.13005185127258
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 25.112366 GB ] [ VIRT MEM : 43.698502 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15199.686446 s ] [ CPU TIME: 946413.535372 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 4572338
|
|
|
|
|
* Number of unique alpha determinants 4612009
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
|
|
|
|
0 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
3 : Davidson done
|
|
|
|
|
8 : Davidson done
|
|
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
7 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
6 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
2 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
|
|
|
|
pt2.00000005
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2021-01-02 15:30:56 +01:00
|
|
|
Using pt2-matching weight in selection
|
2020-12-12 09:13:25 +01:00
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 25.107826 GB ] [ VIRT MEM : 43.698521 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23423.896848 s ] [ CPU TIME: 1420642.806976 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of generators 3590787
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 25.107826 GB ] [ VIRT MEM : 43.698521 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23423.922203 s ] [ CPU TIME: 1420642.815339 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of selectors 83629180
|
|
|
|
|
* Broadcast time 15.04091000556946
|
2020-12-12 09:13:25 +01:00
|
|
|
* Target maximum memory (GB) 170
|
|
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 25.107910 GB ] [ VIRT MEM : 43.698521 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23427.413828 s ] [ CPU TIME: 1420701.520694 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of generators 83629180
|
2020-12-12 09:13:25 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* Number of core MOs 5
|
|
|
|
|
* pt2_n_tasks_max 638
|
2021-01-02 15:30:56 +01:00
|
|
|
N_det 83664815
|
|
|
|
|
N_det_generators 83629180
|
|
|
|
|
N_det_selectors 83629180
|
|
|
|
|
pt2_e0_denominator -390.421844962908
|
2020-12-12 09:13:25 +01:00
|
|
|
pt2_stoch_istate 1
|
|
|
|
|
state_average_weight 1.00000000000000
|
|
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Number of threads 72
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|
|
|
Running PT2
|
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|
2021-01-02 15:30:56 +01:00
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|
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.. >>>>> [ RES MEM : 36.326588 GB ] [ VIRT MEM : 54.918278 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23439.388457 s ] [ CPU TIME: 1420713.609495 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 4572338
|
|
|
|
|
* Number of unique alpha determinants 4612009
|
2020-12-12 09:13:25 +01:00
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|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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|
2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 44.293575 GB ] [ VIRT MEM : 54.076637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23732.957414 s ] [ CPU TIME: 1441747.138685 s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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|
2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 44.293797 GB ] [ VIRT MEM : 54.076637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23733.272484 s ] [ CPU TIME: 1441769.719448 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
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|
2021-01-02 15:30:56 +01:00
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|
* Number of selectors 83629180
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|
1 : PT2 done
|
|
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|
|
-------
|
2020-12-12 09:13:25 +01:00
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|
8 : PT2 done
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|
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|
-------
|
2021-01-02 15:30:56 +01:00
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4 : PT2 done
|
2020-12-12 09:13:25 +01:00
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|
|
-------
|
2021-01-02 15:30:56 +01:00
|
|
|
2 : PT2 done
|
2020-12-12 09:13:25 +01:00
|
|
|
-------
|
2021-01-02 15:30:56 +01:00
|
|
|
5 : PT2 done
|
2020-12-12 09:13:25 +01:00
|
|
|
-------
|
2021-01-02 15:30:56 +01:00
|
|
|
6 : PT2 done
|
2020-12-12 09:13:25 +01:00
|
|
|
-------
|
|
|
|
|
3 : PT2 done
|
|
|
|
|
-------
|
2021-01-02 15:30:56 +01:00
|
|
|
0 : PT2 done
|
2020-12-12 09:13:25 +01:00
|
|
|
-------
|
2021-01-02 15:30:56 +01:00
|
|
|
7 : PT2 done
|
2020-12-12 09:13:25 +01:00
|
|
|
-------
|
|
|
|
|
----------
|
|
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|
davidson.00000006
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 33.72871708869934
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 47.728020 GB ] [ VIRT MEM : 52.579567 GB ] <<<<< ..
|
|
|
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|
.. >>>>> [ WALL TIME: 31171.749382 s ] [ CPU TIME: 1803388.510115 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
2 : Davidson done
|
|
|
|
|
8 : Davidson done
|
2021-01-02 15:30:56 +01:00
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|
|
3 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
0 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
7 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
6 : Davidson done
|
|
|
|
|
5 : Davidson done
|
|
|
|
|
----------
|
|
|
|
|
davidson.00000007
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 27.04258394241333
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.348671 GB ] [ VIRT MEM : 75.360672 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 62042.343754 s ] [ CPU TIME: 3878994.015561 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
0 : Davidson done
|
|
|
|
|
6 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
3 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
7 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
2 : Davidson done
|
|
|
|
|
4 : Davidson done
|
|
|
|
|
1 : Davidson done
|
|
|
|
|
8 : Davidson done
|
|
|
|
|
5 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
|
|
|
|
davidson.00000008
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 30.89553499221802
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.389980 GB ] [ VIRT MEM : 75.420387 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 95895.575622 s ] [ CPU TIME: 5961891.948727 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
|
|
|
|
4 : Davidson done
|
|
|
|
|
6 : Davidson done
|
|
|
|
|
7 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
|
|
|
|
8 : Davidson done
|
|
|
|
|
2 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
3 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
0 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
|
|
|
|
davidson.00000009
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 28.03176188468933
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.389259 GB ] [ VIRT MEM : 75.420387 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 126809.513575 s ] [ CPU TIME: 8027553.562401 s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
|
|
|
|
8 : Davidson done
|
|
|
|
|
7 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
4 : Davidson done
|
|
|
|
|
2 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
0 : Davidson done
|
|
|
|
|
6 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
3 : Davidson done
|
|
|
|
|
5 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
|
|
|
|
davidson.00000010
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 27.62621212005615
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.390327 GB ] [ VIRT MEM : 75.420387 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 158229.135605 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
1 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
7 : Davidson done
|
|
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
3 : Davidson done
|
|
|
|
|
2 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
8 : Davidson done
|
|
|
|
|
6 : Davidson done
|
|
|
|
|
0 : Davidson done
|
|
|
|
|
5 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
|
|
|
|
davidson.00000011
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 27.41518211364746
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.389957 GB ] [ VIRT MEM : 75.420387 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 189164.271989 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
0 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
2 : Davidson done
|
|
|
|
|
5 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
3 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
8 : Davidson done
|
|
|
|
|
6 : Davidson done
|
|
|
|
|
7 : Davidson done
|
|
|
|
|
4 : Davidson done
|
|
|
|
|
----------
|
|
|
|
|
davidson.00000012
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 31.66601800918579
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.390457 GB ] [ VIRT MEM : 75.420387 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 220087.143460 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
|
|
|
|
7 : Davidson done
|
|
|
|
|
6 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
0 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
2 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
|
|
|
|
1 : Davidson done
|
|
|
|
|
3 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
8 : Davidson done
|
|
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
|
|
|
|
davidson.00000013
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 29.18301892280579
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.389843 GB ] [ VIRT MEM : 75.420387 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 251162.844965 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
|
|
|
|
8 : Davidson done
|
|
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
6 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
5 : Davidson done
|
|
|
|
|
3 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
7 : Davidson done
|
|
|
|
|
1 : Davidson done
|
|
|
|
|
0 : Davidson done
|
|
|
|
|
2 : Davidson done
|
|
|
|
|
----------
|
|
|
|
|
davidson.00000014
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 32.60969400405884
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.390110 GB ] [ VIRT MEM : 75.420387 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 281954.764770 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
4 : Davidson done
|
|
|
|
|
3 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
6 : Davidson done
|
|
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
2 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
8 : Davidson done
|
|
|
|
|
0 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
|
|
|
|
7 : Davidson done
|
|
|
|
|
----------
|
|
|
|
|
davidson.00000015
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 27.41700100898743
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.317829 GB ] [ VIRT MEM : 75.347698 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 312806.631793 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
0 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
2 : Davidson done
|
|
|
|
|
6 : Davidson done
|
|
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
7 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
8 : Davidson done
|
|
|
|
|
3 : Davidson done
|
|
|
|
|
4 : Davidson done
|
|
|
|
|
----------
|
|
|
|
|
davidson.00000016
|
2021-01-02 15:30:56 +01:00
|
|
|
* Broadcast time 33.62463402748108
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.045620 GB ] [ VIRT MEM : 75.075333 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 343374.081812 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
0 : Davidson done
|
|
|
|
|
2 : Davidson done
|
|
|
|
|
7 : Davidson done
|
|
|
|
|
8 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
3 : Davidson done
|
|
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
1 : Davidson done
|
|
|
|
|
5 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
6 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
2021-01-02 15:30:56 +01:00
|
|
|
davidson.00000017
|
|
|
|
|
* Broadcast time 27.56709289550781
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.045620 GB ] [ VIRT MEM : 75.075333 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 373988.405314 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
8 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
0 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
4 : Davidson done
|
|
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3 : Davidson done
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2021-01-02 15:30:56 +01:00
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7 : Davidson done
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2020-12-12 09:13:25 +01:00
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5 : Davidson done
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2021-01-02 15:30:56 +01:00
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2 : Davidson done
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1 : Davidson done
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2020-12-12 09:13:25 +01:00
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6 : Davidson done
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----------
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2021-01-02 15:30:56 +01:00
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davidson.00000018
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* Broadcast time 27.63976001739502
|
2020-12-12 09:13:25 +01:00
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2021-01-02 15:30:56 +01:00
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.. >>>>> [ RES MEM : 64.046051 GB ] [ VIRT MEM : 75.075333 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 404804.957446 s ] [ CPU TIME: ************** s ] <<<<< ..
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2020-12-12 09:13:25 +01:00
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Read n_states_diag
|
2021-01-02 15:30:56 +01:00
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* Number of unique beta determinants 6702388
|
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* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
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4 : Davidson done
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2 : Davidson done
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2021-01-02 15:30:56 +01:00
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1 : Davidson done
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7 : Davidson done
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2020-12-12 09:13:25 +01:00
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0 : Davidson done
|
2021-01-02 15:30:56 +01:00
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5 : Davidson done
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8 : Davidson done
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6 : Davidson done
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2020-12-12 09:13:25 +01:00
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3 : Davidson done
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|
|
----------
|
2021-01-02 15:30:56 +01:00
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davidson.00000019
|
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|
* Broadcast time 28.12791109085083
|
2020-12-12 09:13:25 +01:00
|
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|
|
2021-01-02 15:30:56 +01:00
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|
.. >>>>> [ RES MEM : 64.045395 GB ] [ VIRT MEM : 75.075333 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435563.824099 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
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|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
|
|
|
|
7 : Davidson done
|
|
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|
0 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
1 : Davidson done
|
|
|
|
|
3 : Davidson done
|
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8 : Davidson done
|
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|
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|
4 : Davidson done
|
|
|
|
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2 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
6 : Davidson done
|
|
|
|
|
----------
|
2021-01-02 15:30:56 +01:00
|
|
|
davidson.00000020
|
|
|
|
|
* Broadcast time 29.57620191574097
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.045612 GB ] [ VIRT MEM : 75.075333 GB ] <<<<< ..
|
|
|
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|
.. >>>>> [ WALL TIME: 466225.964669 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
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|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
|
|
|
|
0 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
5 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
1 : Davidson done
|
|
|
|
|
6 : Davidson done
|
|
|
|
|
2 : Davidson done
|
|
|
|
|
7 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
8 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
3 : Davidson done
|
|
|
|
|
----------
|
2021-01-02 15:30:56 +01:00
|
|
|
davidson.00000021
|
|
|
|
|
* Broadcast time 31.56579613685608
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.044971 GB ] [ VIRT MEM : 75.075333 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 497003.892535 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
|
|
|
|
6 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
8 : Davidson done
|
|
|
|
|
3 : Davidson done
|
|
|
|
|
5 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
7 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
1 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
0 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
2 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
4 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
2021-01-02 15:30:56 +01:00
|
|
|
davidson.00000022
|
|
|
|
|
* Broadcast time 30.65503811836243
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.045670 GB ] [ VIRT MEM : 75.075333 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 527881.048133 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
|
|
|
|
0 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
3 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
8 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
4 : Davidson done
|
|
|
|
|
2 : Davidson done
|
|
|
|
|
5 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
1 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
6 : Davidson done
|
2021-01-02 15:30:56 +01:00
|
|
|
7 : Davidson done
|
2020-12-12 09:13:25 +01:00
|
|
|
----------
|
2021-01-02 15:30:56 +01:00
|
|
|
davidson.00000023
|
|
|
|
|
* Broadcast time 32.35763192176819
|
2020-12-12 09:13:25 +01:00
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
.. >>>>> [ RES MEM : 64.045956 GB ] [ VIRT MEM : 75.076328 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 558769.664139 s ] [ CPU TIME: ************** s ] <<<<< ..
|
2020-12-12 09:13:25 +01:00
|
|
|
|
|
|
|
|
Read n_states_diag
|
2021-01-02 15:30:56 +01:00
|
|
|
* Number of unique beta determinants 6702388
|
|
|
|
|
* Number of unique alpha determinants 6814359
|
