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2021-01-18 10:31:30 +01:00
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Date: 29/12/2020 12:38:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Task server running : tcp://172.28.0.94:41279
Task server running : tcp://172.28.0.91:41279
Task server running : tcp://172.28.0.96:41279
Task server running : tcp://172.28.0.93:41279
Task server running : tcp://172.28.0.92:41279
Task server running : tcp://172.28.0.95:41279
Task server running : tcp://172.28.0.99:41279
Task server running : tcp://172.28.0.98:41279
Task server running : tcp://172.28.0.97:41279
* mo_num 90
* mo_num 90
* mo_num 90
* mo_num 90
* mo_num 90
* mo_num 90
* mo_num 90
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002864 s ] [ CPU TIME: 0.280877 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005420 s ] [ CPU TIME: 0.441491 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006468 s ] [ CPU TIME: 0.504050 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010745 s ] [ CPU TIME: 0.808569 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010813 s ] [ CPU TIME: 0.784692 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010433 s ] [ CPU TIME: 0.723085 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011050 s ] [ CPU TIME: 0.803775 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012950 s ] [ CPU TIME: 0.894959 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
* N_int 2
.. >>>>> [ WALL TIME: 0.013319 s ] [ CPU TIME: 0.927725 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
* N_int 2
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013453 s ] [ CPU TIME: 0.936498 s ] <<<<< ..
* N_int 2
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013755 s ] [ CPU TIME: 0.967353 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
MO map initialized: 8386560
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
MO map initialized: 8386560
.. >>>>> [ WALL TIME: 0.013964 s ] [ CPU TIME: 1.013318 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014175 s ] [ CPU TIME: 1.000667 s ] <<<<< ..
* N_int 2
* N_int 2
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013639 s ] [ CPU TIME: 0.915844 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
MO map initialized: 8386560
MO map initialized: 8386560
MO map initialized: 8386560
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016946 s ] [ CPU TIME: 1.168080 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020121 s ] [ CPU TIME: 1.367975 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001811 s ] [ CPU TIME: 0.226184 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005063 s ] [ CPU TIME: 0.431718 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044465 s ] [ CPU TIME: 2.911367 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052835 s ] [ CPU TIME: 3.422343 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052653 s ] [ CPU TIME: 3.361503 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053137 s ] [ CPU TIME: 3.392362 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027307 s ] [ CPU TIME: 1.892429 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052592 s ] [ CPU TIME: 3.247660 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053235 s ] [ CPU TIME: 3.494606 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053512 s ] [ CPU TIME: 3.528212 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053114 s ] [ CPU TIME: 3.660250 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073441 s ] [ CPU TIME: 4.797811 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073349 s ] [ CPU TIME: 4.712940 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073173 s ] [ CPU TIME: 4.673809 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073725 s ] [ CPU TIME: 4.857967 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073371 s ] [ CPU TIME: 5.040833 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073584 s ] [ CPU TIME: 4.796901 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073620 s ] [ CPU TIME: 4.712394 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072962 s ] [ CPU TIME: 4.484378 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047922 s ] [ CPU TIME: 3.250576 s ] <<<<< ..
AO map initialized : 10399080
AO map initialized : 10399080
AO map initialized : 10399080
AO map initialized : 10399080
AO map initialized : 10399080
AO map initialized : 10399080
AO map initialized : 10399080
AO map initialized : 10399080
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067683 s ] [ CPU TIME: 4.541450 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071834 s ] [ CPU TIME: 4.813881 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011322 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101944 s ] [ CPU TIME: 6.686026 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102098 s ] [ CPU TIME: 6.574282 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011322 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101798 s ] [ CPU TIME: 6.287107 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102783 s ] [ CPU TIME: 6.756886 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102490 s ] [ CPU TIME: 6.645946 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011337 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102802 s ] [ CPU TIME: 6.708230 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102637 s ] [ CPU TIME: 7.065367 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011322 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102715 s ] [ CPU TIME: 6.652443 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105789 s ] [ CPU TIME: 6.937602 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105897 s ] [ CPU TIME: 6.820400 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105523 s ] [ CPU TIME: 6.516806 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106524 s ] [ CPU TIME: 6.959169 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106432 s ] [ CPU TIME: 6.895943 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011337 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106708 s ] [ CPU TIME: 7.007935 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106387 s ] [ CPU TIME: 7.316850 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106656 s ] [ CPU TIME: 6.920483 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105750 s ] [ CPU TIME: 7.063500 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139117 s ] [ CPU TIME: 8.599343 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011391 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140404 s ] [ CPU TIME: 9.251357 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140425 s ] [ CPU TIME: 9.217744 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011398 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140271 s ] [ CPU TIME: 9.188121 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140847 s ] [ CPU TIME: 9.133448 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140622 s ] [ CPU TIME: 9.639656 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011375 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141195 s ] [ CPU TIME: 9.216075 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011398 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140934 s ] [ CPU TIME: 9.170400 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123579 s ] [ CPU TIME: 8.265801 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128687 s ] [ CPU TIME: 8.611929 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157848 s ] [ CPU TIME: 10.436250 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158334 s ] [ CPU TIME: 10.378353 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158505 s ] [ CPU TIME: 10.321392 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157798 s ] [ CPU TIME: 9.758794 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158178 s ] [ CPU TIME: 10.381132 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011414 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158422 s ] [ CPU TIME: 10.844364 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158901 s ] [ CPU TIME: 10.384289 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158639 s ] [ CPU TIME: 10.370675 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 ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011608 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162943 s ] [ CPU TIME: 10.681112 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011612 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162568 s ] [ CPU TIME: 10.059352 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163299 s ] [ CPU TIME: 10.810284 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011616 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163057 s ] [ CPU TIME: 10.711992 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163493 s ] [ CPU TIME: 10.658212 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011612 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163424 s ] [ CPU TIME: 10.698799 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011612 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163400 s ] [ CPU TIME: 11.185866 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011593 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163950 s ] [ CPU TIME: 10.723916 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153793 s ] [ CPU TIME: 10.358947 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011608 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188030 s ] [ CPU TIME: 12.537767 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ WALL TIME: 0.188364 s ] [ CPU TIME: 12.380897 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011616 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188168 s ] [ CPU TIME: 12.440805 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188579 s ] [ CPU TIME: 12.385577 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011593 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188781 s ] [ CPU TIME: 12.408763 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011612 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187987 s ] [ CPU TIME: 11.682758 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011612 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188635 s ] [ CPU TIME: 12.459707 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011612 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188593 s ] [ CPU TIME: 12.945705 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013073 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224108 s ] [ CPU TIME: 14.457442 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013214 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238615 s ] [ CPU TIME: 15.384279 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013088 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275680 s ] [ CPU TIME: 17.732658 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013241 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.251061 s ] [ CPU TIME: 16.187156 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280093 s ] [ CPU TIME: 18.028747 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013084 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.282721 s ] [ CPU TIME: 17.170620 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.283916 s ] [ CPU TIME: 18.421507 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013084 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.283726 s ] [ CPU TIME: 18.780006 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013084 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284204 s ] [ CPU TIME: 18.131045 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013065 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284459 s ] [ CPU TIME: 18.218274 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013084 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284305 s ] [ CPU TIME: 18.354524 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013073 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284498 s ] [ CPU TIME: 18.248105 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013264 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284245 s ] [ CPU TIME: 18.307256 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013229 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.286784 s ] [ CPU TIME: 17.433891 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013226 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287913 s ] [ CPU TIME: 18.691433 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013222 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287671 s ] [ CPU TIME: 19.050191 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013218 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288350 s ] [ CPU TIME: 18.625074 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013199 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288747 s ] [ CPU TIME: 18.505731 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288560 s ] [ CPU TIME: 18.416642 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013218 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288687 s ] [ CPU TIME: 18.534060 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291180 s ] [ CPU TIME: 17.718092 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291980 s ] [ CPU TIME: 18.971148 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291739 s ] [ CPU TIME: 19.328410 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292463 s ] [ CPU TIME: 18.678442 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013245 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292705 s ] [ CPU TIME: 18.811951 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013226 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292861 s ] [ CPU TIME: 18.781351 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013245 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292653 s ] [ CPU TIME: 18.915810 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270723 s ] [ CPU TIME: 17.478960 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
.. >>>>> [ RES MEM : 0.013275 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304869 s ] [ CPU TIME: 19.717809 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
.. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.306574 s ] [ CPU TIME: 18.731171 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307440 s ] [ CPU TIME: 19.839632 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307556 s ] [ CPU TIME: 19.774156 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307090 s ] [ CPU TIME: 20.383460 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
.. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307335 s ] [ CPU TIME: 20.030052 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307336 s ] [ CPU TIME: 19.914556 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
.. >>>>> [ RES MEM : 0.013271 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307391 s ] [ CPU TIME: 19.677321 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
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 : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 252.910290000000 s
wall time : 3.99622321128845 s ( x 63.2873282166982 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088150 GB ] [ VIRT MEM : 5.138626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.242107 s ] [ CPU TIME: 266.578565 s ] <<<<< ..
Buffers : 25.31765 MB / core
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 257.994736000000 s
wall time : 4.05348801612854 s ( x 63.6475881940337 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088120 GB ] [ VIRT MEM : 5.138611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.268800 s ] [ CPU TIME: 271.452343 s ] <<<<< ..
Buffers : 25.31765 MB / core
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 261.029922000000 s
wall time : 4.08684897422791 s ( x 63.8707042139511 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 261.943663000000 s
wall time : 4.09536600112915 s ( x 63.9609897937763 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 262.589736000000 s
wall time : 4.10479402542114 s ( x 63.9714768570048 )
AO -> MO integrals transformation
---------------------------------
Sorting the map
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088360 GB ] [ VIRT MEM : 5.139576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.299123 s ] [ CPU TIME: 273.851698 s ] <<<<< ..
Buffers : 25.31765 MB / core
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 262.689650000000 s
wall time : 4.11418390274048 s ( x 63.8497588367455 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088184 GB ] [ VIRT MEM : 5.138615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.307270 s ] [ CPU TIME: 274.842511 s ] <<<<< ..
Buffers : 25.31765 MB / core
.. >>>>> [ RES MEM : 0.087769 GB ] [ VIRT MEM : 5.138596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.281480 s ] [ CPU TIME: 273.408718 s ] <<<<< ..
Buffers : 25.31765 MB / core
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 262.307873000000 s
Read mo_coef
wall time : 4.13671302795410 s ( x 63.4097340636002 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087841 GB ] [ VIRT MEM : 5.138596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.327595 s ] [ CPU TIME: 275.570305 s ] <<<<< ..
Buffers : 25.31765 MB / core
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 263.340296000000 s
wall time : 4.14284896850586 s ( x 63.5650244558578 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087879 GB ] [ VIRT MEM : 5.138599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.348894 s ] [ CPU TIME: 275.213077 s ] <<<<< ..
Buffers : 25.31765 MB / core
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088097 GB ] [ VIRT MEM : 5.140560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.354642 s ] [ CPU TIME: 276.336942 s ] <<<<< ..
Buffers : 25.31765 MB / core
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 277.605163000000 s
wall time : 4.35608696937561 s ( x 63.7281039041769 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088543 GB ] [ VIRT MEM : 5.140541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.569266 s ] [ CPU TIME: 289.760825 s ] <<<<< ..
Buffers : 25.31765 MB / core
9.473684 % in 2.66886997222900 s 4.03273773193359 MB
9.473684 % in 2.75566601753235 s 4.26352691650391 MB
23.15789 % in 3.68956208229065 s 93.1173248291016 MB
11.57895 % in 3.58997607231140 s 92.1460075378418 MB
16.84211 % in 3.65242719650269 s 92.0687217712402 MB
18.94737 % in 3.78128409385681 s 93.1761665344238 MB
90.52631 % in 3.75371909141541 s 93.1255645751953 MB
2.105263 % in 3.78681397438049 s 93.0341453552246 MB
8.421053 % in 3.88019704818726 s 92.9721183776855 MB
95.78947 % in 3.87886190414429 s 92.9546279907227 MB
31.57895 % in 3.65368294715881 s 92.2880287170410 MB
Molecular integrals provided:
Size of MO map 92.9884071350098 MB
Number of MO integrals: 4856703
cpu time : 288.997174000000 s
wall time : 4.34106802940369 s ( x 66.5728277102578 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.639164 GB ] [ VIRT MEM : 5.763992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.531227 s ] [ CPU TIME: 554.673127 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.639164 GB ] [ VIRT MEM : 5.763992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.551774 s ] [ CPU TIME: 556.108237 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.639164 GB ] [ VIRT MEM : 5.763992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.554212 s ] [ CPU TIME: 556.278815 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
Molecular integrals provided:
Size of MO map 93.1460304260254 MB
Number of MO integrals: 4861287
cpu time : 281.484040000000 s
wall time : 4.23500299453735 s ( x 66.4660781499047 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.638615 GB ] [ VIRT MEM : 5.763981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.564369 s ] [ CPU TIME: 556.536510 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.638615 GB ] [ VIRT MEM : 5.763981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.567905 s ] [ CPU TIME: 556.780195 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.639164 GB ] [ VIRT MEM : 5.763992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.570684 s ] [ CPU TIME: 557.429236 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.638615 GB ] [ VIRT MEM : 5.763981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.570431 s ] [ CPU TIME: 556.954347 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.638615 GB ] [ VIRT MEM : 5.763981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.572761 s ] [ CPU TIME: 557.115124 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 92.9853363037109 MB
Number of MO integrals: 4861007
cpu time : 290.952252000000 s
wall time : 4.33143997192383 s ( x 67.1721768940439 )
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.642319 GB ] [ VIRT MEM : 5.765919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.577782 s ] [ CPU TIME: 562.187455 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.642319 GB ] [ VIRT MEM : 5.765919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.581298 s ] [ CPU TIME: 562.433398 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.642319 GB ] [ VIRT MEM : 5.765919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.583302 s ] [ CPU TIME: 562.573582 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.642319 GB ] [ VIRT MEM : 5.765919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.585540 s ] [ CPU TIME: 562.730248 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* mo_label Natural
* Number of determinants 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 41915805
* Dimension of the psi arrays 41915805
* Dimension of the psi arrays 41915805
Molecular integrals provided:
Size of MO map 93.3070487976074 MB
Number of MO integrals: 4860663
cpu time : 291.411047000000 s
wall time : 4.34309387207031 s ( x 67.0975704379807 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.635799 GB ] [ VIRT MEM : 5.761074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.623223 s ] [ CPU TIME: 565.155178 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.635799 GB ] [ VIRT MEM : 5.761074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.626894 s ] [ CPU TIME: 565.415553 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.635799 GB ] [ VIRT MEM : 5.761074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.629136 s ] [ CPU TIME: 565.574641 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.635799 GB ] [ VIRT MEM : 5.761074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.631722 s ] [ CPU TIME: 565.758163 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Molecular integrals provided:
Size of MO map 92.9547805786133 MB
Number of MO integrals: 4858114
cpu time : 291.374315000000 s
wall time : 4.34959101676941 s ( x 66.9888993876978 )
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.646854 GB ] [ VIRT MEM : 5.769836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.637607 s ] [ CPU TIME: 566.047277 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.646854 GB ] [ VIRT MEM : 5.769836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.641162 s ] [ CPU TIME: 566.288905 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.646854 GB ] [ VIRT MEM : 5.769836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.643216 s ] [ CPU TIME: 566.428337 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
* Dimension of the psi arrays 41915805
.. >>>>> [ RES MEM : 0.646854 GB ] [ VIRT MEM : 5.769836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.645523 s ] [ CPU TIME: 566.585863 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
Molecular integrals provided:
Size of MO map 92.9997749328613 MB
Number of MO integrals: 4857322
cpu time : 290.718528000000 s
wall time : 4.35020899772644 s ( x 66.8286347051231 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.638382 GB ] [ VIRT MEM : 5.760109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.657446 s ] [ CPU TIME: 566.111579 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.638382 GB ] [ VIRT MEM : 5.760109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.661208 s ] [ CPU TIME: 566.374454 s ] <<<<< ..
* Dimension of the psi arrays 41915805
.. >>>>> [ IO READ: read_wf ] <<<<< ..
Molecular integrals provided:
Size of MO map 93.2367630004883 MB
Number of MO integrals: 4856804
cpu time : 292.406601000000 s
wall time : 4.37724900245667 s ( x 66.8014547118273 )
Molecular integrals provided:
Size of MO map 93.1104774475098 MB
Number of MO integrals: 4859757
cpu time : 291.016476000000 s
wall time : 4.33157992362976 s ( x 67.1848335090017 )
.. >>>>> [ RES MEM : 0.638382 GB ] [ VIRT MEM : 5.760109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.663549 s ] [ CPU TIME: 566.537654 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.638382 GB ] [ VIRT MEM : 5.760109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.665920 s ] [ CPU TIME: 566.704022 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.650406 GB ] [ VIRT MEM : 5.775719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.640332 s ] [ CPU TIME: 565.668486 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.643829 GB ] [ VIRT MEM : 5.767929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.666254 s ] [ CPU TIME: 567.159522 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ RES MEM : 0.643829 GB ] [ VIRT MEM : 5.767929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.669462 s ] [ CPU TIME: 567.387094 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.650406 GB ] [ VIRT MEM : 5.775719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.643783 s ] [ CPU TIME: 565.912072 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.643829 GB ] [ VIRT MEM : 5.767929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.671379 s ] [ CPU TIME: 567.522999 s ] <<<<< ..
* Number of virtual MOs 0
.. >>>>> [ RES MEM : 0.650406 GB ] [ VIRT MEM : 5.775719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.645684 s ] [ CPU TIME: 566.046042 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
* Number of active MOs 85
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.650406 GB ] [ VIRT MEM : 5.775719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.647836 s ] [ CPU TIME: 566.197795 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.643829 GB ] [ VIRT MEM : 5.767929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.673669 s ] [ CPU TIME: 567.685710 s ] <<<<< ..
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
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 41915805
* Dimension of the psi arrays 41915805
* Dimension of the psi arrays 41915805
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.951565 GB ] [ VIRT MEM : 6.076496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.859798 s ] [ CPU TIME: 568.201012 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.954727 GB ] [ VIRT MEM : 6.078423 GB ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ WALL TIME: 8.860075 s ] [ CPU TIME: 575.787841 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.951019 GB ] [ VIRT MEM : 6.076485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.860023 s ] [ CPU TIME: 569.577804 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.951565 GB ] [ VIRT MEM : 6.076496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.876230 s ] [ CPU TIME: 568.201639 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.954727 GB ] [ VIRT MEM : 6.078423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.876544 s ] [ CPU TIME: 575.788450 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.951019 GB ] [ VIRT MEM : 6.076485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.876468 s ] [ CPU TIME: 569.578441 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.948193 GB ] [ VIRT MEM : 6.073578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.883898 s ] [ CPU TIME: 578.797034 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.948193 GB ] [ VIRT MEM : 6.073578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.885193 s ] [ CPU TIME: 578.797506 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 93.1576080322266 MB
Number of MO integrals: 4862494
cpu time : 291.211667000000 s
wall time : 4.34134793281555 s ( x 67.0786289204737 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.632244 GB ] [ VIRT MEM : 5.754211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.889964 s ] [ CPU TIME: 580.811671 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.632244 GB ] [ VIRT MEM : 5.754211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.893392 s ] [ CPU TIME: 581.051566 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.632244 GB ] [ VIRT MEM : 5.754211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.895650 s ] [ CPU TIME: 581.209617 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 85
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
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.959244 GB ] [ VIRT MEM : 6.082340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.897737 s ] [ CPU TIME: 579.412218 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.632244 GB ] [ VIRT MEM : 5.754211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.897913 s ] [ CPU TIME: 581.367777 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.959244 GB ] [ VIRT MEM : 6.082340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.899176 s ] [ CPU TIME: 579.412889 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 41915805
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.950783 GB ] [ VIRT MEM : 6.072613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.918808 s ] [ CPU TIME: 579.594983 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.950783 GB ] [ VIRT MEM : 6.072613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.920095 s ] [ CPU TIME: 579.595509 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.962830 GB ] [ VIRT MEM : 6.088223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.899223 s ] [ CPU TIME: 578.993687 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.956238 GB ] [ VIRT MEM : 6.080433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.925695 s ] [ CPU TIME: 580.855047 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.962830 GB ] [ VIRT MEM : 6.088223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.900354 s ] [ CPU TIME: 578.994194 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.956238 GB ] [ VIRT MEM : 6.080433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.926852 s ] [ CPU TIME: 580.855532 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.944668 GB ] [ VIRT MEM : 6.066715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.149928 s ] [ CPU TIME: 593.981431 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.944668 GB ] [ VIRT MEM : 6.066715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.151172 s ] [ CPU TIME: 593.981915 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.204010 GB ] [ VIRT MEM : 7.327938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.559845 s ] [ CPU TIME: 577.459427 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.200302 GB ] [ VIRT MEM : 7.326000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.561080 s ] [ CPU TIME: 571.257413 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.200848 GB ] [ VIRT MEM : 7.326012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.561674 s ] [ CPU TIME: 569.881647 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.197224 GB ] [ VIRT MEM : 7.323093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.561924 s ] [ CPU TIME: 580.469066 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.208275 GB ] [ VIRT MEM : 7.331856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.577209 s ] [ CPU TIME: 581.084964 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.199814 GB ] [ VIRT MEM : 7.322128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.597682 s ] [ CPU TIME: 581.267476 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.211861 GB ] [ VIRT MEM : 7.337738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.577778 s ] [ CPU TIME: 580.666254 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.205521 GB ] [ VIRT MEM : 7.329948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.606212 s ] [ CPU TIME: 582.529727 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.193699 GB ] [ VIRT MEM : 7.316231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.830202 s ] [ CPU TIME: 595.655460 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.546326 GB ] [ VIRT MEM : 9.671219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.576615 s ] [ CPU TIME: 593.015776 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.546326 GB ] [ VIRT MEM : 9.671219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.576804 s ] [ CPU TIME: 593.015914 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.546326 GB ] [ VIRT MEM : 9.671219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.577010 s ] [ CPU TIME: 593.016058 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.539680 GB ] [ VIRT MEM : 9.666374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.590424 s ] [ CPU TIME: 596.185729 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.539680 GB ] [ VIRT MEM : 9.666374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.590613 s ] [ CPU TIME: 596.185867 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.539680 GB ] [ VIRT MEM : 9.666374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.590849 s ] [ CPU TIME: 596.186041 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.550735 GB ] [ VIRT MEM : 9.675137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.592677 s ] [ CPU TIME: 596.609215 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.550735 GB ] [ VIRT MEM : 9.675137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.592866 s ] [ CPU TIME: 596.609354 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.550735 GB ] [ VIRT MEM : 9.675137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.593058 s ] [ CPU TIME: 596.609485 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.542267 GB ] [ VIRT MEM : 9.665409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.594817 s ] [ CPU TIME: 596.716846 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.542267 GB ] [ VIRT MEM : 9.665409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.595006 s ] [ CPU TIME: 596.716984 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.542267 GB ] [ VIRT MEM : 9.665409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.595198 s ] [ CPU TIME: 596.717115 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.543125 GB ] [ VIRT MEM : 9.669292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.596517 s ] [ CPU TIME: 585.559716 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.543125 GB ] [ VIRT MEM : 9.669292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.596720 s ] [ CPU TIME: 585.559868 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.543125 GB ] [ VIRT MEM : 9.669292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.596914 s ] [ CPU TIME: 585.560001 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.554287 GB ] [ VIRT MEM : 9.681019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.573580 s ] [ CPU TIME: 596.079263 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.554287 GB ] [ VIRT MEM : 9.681019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.573776 s ] [ CPU TIME: 596.079408 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.554287 GB ] [ VIRT MEM : 9.681019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.573971 s ] [ CPU TIME: 596.079543 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.542557 GB ] [ VIRT MEM : 9.669281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.600862 s ] [ CPU TIME: 586.422650 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.542557 GB ] [ VIRT MEM : 9.669281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.601060 s ] [ CPU TIME: 586.422797 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.542557 GB ] [ VIRT MEM : 9.669281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.601255 s ] [ CPU TIME: 586.422930 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.546326 GB ] [ VIRT MEM : 11.233238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.605215 s ] [ CPU TIME: 593.017299 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.550735 GB ] [ VIRT MEM : 11.237156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.605717 s ] [ CPU TIME: 596.610516 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.539680 GB ] [ VIRT MEM : 11.228394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.605926 s ] [ CPU TIME: 596.187347 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.543125 GB ] [ VIRT MEM : 11.231312 GB ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ WALL TIME: 12.605946 s ] [ CPU TIME: 585.561033 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.542557 GB ] [ VIRT MEM : 11.231300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.605675 s ] [ CPU TIME: 586.423905 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.554287 GB ] [ VIRT MEM : 11.243038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.580361 s ] [ CPU TIME: 596.080675 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.542267 GB ] [ VIRT MEM : 11.227428 GB ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ WALL TIME: 12.606401 s ] [ CPU TIME: 596.718366 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.547840 GB ] [ VIRT MEM : 9.673229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.610293 s ] [ CPU TIME: 598.154601 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.547840 GB ] [ VIRT MEM : 9.673229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.610483 s ] [ CPU TIME: 598.154740 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.547840 GB ] [ VIRT MEM : 9.673229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.610679 s ] [ CPU TIME: 598.154876 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.547840 GB ] [ VIRT MEM : 11.235249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.614269 s ] [ CPU TIME: 598.156157 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.546326 GB ] [ VIRT MEM : 11.233238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.618641 s ] [ CPU TIME: 593.017997 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.546326 GB ] [ VIRT MEM : 11.233238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.618831 s ] [ CPU TIME: 593.018127 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.542557 GB ] [ VIRT MEM : 11.231300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.626961 s ] [ CPU TIME: 586.424607 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.542557 GB ] [ VIRT MEM : 11.231300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627150 s ] [ CPU TIME: 586.424739 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ RES MEM : 4.543125 GB ] [ VIRT MEM : 11.231312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627686 s ] [ CPU TIME: 585.561676 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.554287 GB ] [ VIRT MEM : 11.243038 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.550735 GB ] [ VIRT MEM : 11.237156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.602005 s ] [ CPU TIME: 596.081268 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.543125 GB ] [ VIRT MEM : 11.231312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627811 s ] [ CPU TIME: 596.611376 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.539680 GB ] [ VIRT MEM : 11.228394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627936 s ] [ CPU TIME: 596.187963 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627877 s ] [ CPU TIME: 585.561811 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.554287 GB ] [ VIRT MEM : 11.243038 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.542267 GB ] [ VIRT MEM : 11.227428 GB ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ RES MEM : 4.550735 GB ] [ VIRT MEM : 11.237156 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.539680 GB ] [ VIRT MEM : 11.228394 GB ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.547840 GB ] [ VIRT MEM : 11.235249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.628125 s ] [ CPU TIME: 596.188091 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.602205 s ] [ CPU TIME: 596.081408 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.628213 s ] [ CPU TIME: 596.718996 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.628106 s ] [ CPU TIME: 598.156728 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627999 s ] [ CPU TIME: 596.611506 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
* Nuclear repulsion energy 163.5043497210638
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ RES MEM : 4.542267 GB ] [ VIRT MEM : 11.227428 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.547840 GB ] [ VIRT MEM : 11.235249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.628399 s ] [ CPU TIME: 596.719122 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.628295 s ] [ CPU TIME: 598.156857 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.539680 GB ] [ VIRT MEM : 11.228394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.629387 s ] [ CPU TIME: 596.188619 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.542267 GB ] [ VIRT MEM : 11.227428 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.547840 GB ] [ VIRT MEM : 11.235249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.629620 s ] [ CPU TIME: 596.719640 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.629498 s ] [ CPU TIME: 598.157418 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.546326 GB ] [ VIRT MEM : 11.233238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.629387 s ] [ CPU TIME: 593.018694 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.542557 GB ] [ VIRT MEM : 11.231300 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.543125 GB ] [ VIRT MEM : 11.231312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.630042 s ] [ CPU TIME: 586.425310 s ] <<<<< ..
.. >>>>> [ WALL TIME: 12.630364 s ] [ CPU TIME: 585.562384 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.554287 GB ] [ VIRT MEM : 11.243038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.612190 s ] [ CPU TIME: 596.082031 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.550735 GB ] [ VIRT MEM : 11.237156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.638508 s ] [ CPU TIME: 596.612487 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.536125 GB ] [ VIRT MEM : 9.659512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.831417 s ] [ CPU TIME: 610.887129 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.536125 GB ] [ VIRT MEM : 9.659512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.831606 s ] [ CPU TIME: 610.887268 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.536125 GB ] [ VIRT MEM : 9.659512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.831796 s ] [ CPU TIME: 610.887397 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.536125 GB ] [ VIRT MEM : 11.221531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.835592 s ] [ CPU TIME: 610.888491 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.536125 GB ] [ VIRT MEM : 11.221531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.836733 s ] [ CPU TIME: 610.888959 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.536125 GB ] [ VIRT MEM : 11.221531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.836925 s ] [ CPU TIME: 610.889095 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.536125 GB ] [ VIRT MEM : 11.221531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.838169 s ] [ CPU TIME: 610.889568 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.136093 GB ] [ VIRT MEM : 13.117184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.015118 s ] [ CPU TIME: 609.805143 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.144642 GB ] [ VIRT MEM : 13.123028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.015929 s ] [ CPU TIME: 621.041640 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.146812 GB ] [ VIRT MEM : 13.128910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.990275 s ] [ CPU TIME: 620.155237 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.141586 GB ] [ VIRT MEM : 13.121120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.023721 s ] [ CPU TIME: 622.625563 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.137238 GB ] [ VIRT MEM : 13.117172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.023471 s ] [ CPU TIME: 610.680866 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.140621 GB ] [ VIRT MEM : 13.119110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.023688 s ] [ CPU TIME: 617.429447 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.134243 GB ] [ VIRT MEM : 13.114265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.024162 s ] [ CPU TIME: 620.679811 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.136093 GB ] [ VIRT MEM : 13.117184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.052049 s ] [ CPU TIME: 610.432694 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.134491 GB ] [ VIRT MEM : 13.114265 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.140869 GB ] [ VIRT MEM : 13.119110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.053599 s ] [ CPU TIME: 621.180141 s ] <<<<< ..
.. >>>>> [ WALL TIME: 13.053329 s ] [ CPU TIME: 617.933278 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.137486 GB ] [ VIRT MEM : 13.117172 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.141834 GB ] [ VIRT MEM : 13.121120 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.147060 GB ] [ VIRT MEM : 13.128910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.054889 s ] [ CPU TIME: 611.214980 s ] <<<<< ..
.. >>>>> [ WALL TIME: 13.055283 s ] [ CPU TIME: 623.161914 s ] <<<<< ..
.. >>>>> [ WALL TIME: 13.029461 s ] [ CPU TIME: 620.821010 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.144890 GB ] [ VIRT MEM : 13.123028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.055249 s ] [ CPU TIME: 621.709768 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.135681 GB ] [ VIRT MEM : 13.113300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.059086 s ] [ CPU TIME: 621.770483 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.135929 GB ] [ VIRT MEM : 13.113300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.062632 s ] [ CPU TIME: 621.831729 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 : 5.151142 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.098966 s ] [ CPU TIME: 625.534842 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.137341 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.133231 s ] [ CPU TIME: 626.689355 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.146973 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.141514 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.144718 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.133310 s ] [ CPU TIME: 627.041265 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.139118 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.133598 s ] [ CPU TIME: 626.654215 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.140606 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.133349 s ] [ CPU TIME: 615.878910 s ] <<<<< ..
.. >>>>> [ WALL TIME: 13.133074 s ] [ CPU TIME: 616.639026 s ] <<<<< ..
.. >>>>> [ WALL TIME: 13.133476 s ] [ CPU TIME: 628.611407 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 ] <<<<< ..
.. >>>>> [ RES MEM : 5.146973 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.157170 s ] [ CPU TIME: 628.707038 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.151142 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.139118 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.157495 s ] [ CPU TIME: 628.324171 s ] <<<<< ..
.. >>>>> [ WALL TIME: 13.131645 s ] [ CPU TIME: 627.803316 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.127922 GB ] [ VIRT MEM : 13.107403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.177262 s ] [ CPU TIME: 634.378057 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.144718 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.141514 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.187572 s ] [ CPU TIME: 620.498559 s ] <<<<< ..
.. >>>>> [ WALL TIME: 13.187949 s ] [ CPU TIME: 632.468976 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.140606 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.207143 s ] [ CPU TIME: 620.959139 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.137341 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.207623 s ] [ CPU TIME: 631.943887 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.143272 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.222142 s ] [ CPU TIME: 629.750821 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.143272 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.256583 s ] [ CPU TIME: 632.146566 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.128170 GB ] [ VIRT MEM : 13.107403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.532606 s ] [ CPU TIME: 636.806795 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 ] <<<<< ..
.. >>>>> [ RES MEM : 5.151573 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.526125 s ] [ CPU TIME: 629.394651 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.143513 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.560008 s ] [ CPU TIME: 634.251775 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.142326 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.560446 s ] [ CPU TIME: 622.700895 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.139786 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.561025 s ] [ CPU TIME: 630.549853 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.140842 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.560991 s ] [ CPU TIME: 623.173380 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.145351 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.561157 s ] [ CPU TIME: 633.799932 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.147858 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.561529 s ] [ CPU TIME: 630.930225 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.140842 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.573126 s ] [ CPU TIME: 624.019851 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.147858 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.573053 s ] [ CPU TIME: 631.717525 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.151573 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.546870 s ] [ CPU TIME: 630.823082 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.143513 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.573049 s ] [ CPU TIME: 635.163762 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.145351 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.573342 s ] [ CPU TIME: 634.661690 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.139786 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.574016 s ] [ CPU TIME: 631.457341 s ] <<<<< ..
* PT2 Energy denominator -224.8337148795770
.. >>>>> [ RES MEM : 5.142326 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.572944 s ] [ CPU TIME: 623.573478 s ] <<<<< ..
* PT2 Energy denominator -224.8337148795770
* PT2 Energy denominator -224.8337148795770
* PT2 Energy denominator -224.8337148795770
* PT2 Energy denominator -224.8337148795770
* PT2 Energy denominator -224.8337148795770
* PT2 Energy denominator -224.8337148795770
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.132721 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.590002 s ] [ CPU TIME: 640.613059 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.132721 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.592110 s ] [ CPU TIME: 640.760778 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.132721 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.598906 s ] [ CPU TIME: 641.161071 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.132721 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.602453 s ] [ CPU TIME: 641.409805 s ] <<<<< ..
* PT2 Energy denominator -224.8337148795770
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.137341 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.637015 s ] [ CPU TIME: 639.564811 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.137341 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.686032 s ] [ CPU TIME: 643.035743 s ] <<<<< ..
* PT2 Energy denominator -224.8337148795770
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.145531 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.714510 s ] [ CPU TIME: 644.659337 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.141018 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.718308 s ] [ CPU TIME: 634.157103 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.151749 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.692593 s ] [ CPU TIME: 641.076452 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.139957 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.718796 s ] [ CPU TIME: 641.609788 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.143700 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.718491 s ] [ CPU TIME: 645.464057 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.148026 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.718840 s ] [ CPU TIME: 641.883126 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.132904 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.718708 s ] [ CPU TIME: 649.602389 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.145531 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.721543 s ] [ CPU TIME: 645.156955 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.145531 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.724493 s ] [ CPU TIME: 645.365084 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.151749 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.703944 s ] [ CPU TIME: 641.879961 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.141018 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.730383 s ] [ CPU TIME: 634.999927 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.132904 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.729773 s ] [ CPU TIME: 650.385604 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.139957 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.730619 s ] [ CPU TIME: 642.446761 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.143700 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.730171 s ] [ CPU TIME: 646.290798 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.148026 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.730426 s ] [ CPU TIME: 642.703265 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ 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 : 5.151749 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.706179 s ] [ CPU TIME: 642.036865 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.143700 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.732334 s ] [ CPU TIME: 646.443642 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.141018 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.732707 s ] [ CPU TIME: 635.161594 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.132904 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.732118 s ] [ CPU TIME: 650.551042 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.139957 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.733052 s ] [ CPU TIME: 642.618187 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.148026 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.732760 s ] [ CPU TIME: 642.868005 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.142517 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.749169 s ] [ CPU TIME: 635.990173 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.142517 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.767710 s ] [ CPU TIME: 637.210955 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.142517 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.769816 s ] [ CPU TIME: 637.211696 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.137527 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.844392 s ] [ CPU TIME: 654.251128 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.137527 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.846915 s ] [ CPU TIME: 654.429255 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.137527 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.849970 s ] [ CPU TIME: 654.644887 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.143700 GB ] [ VIRT MEM : 13.185329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.206172 s ] [ CPU TIME: 649.156143 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.132904 GB ] [ VIRT MEM : 13.173622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.205834 s ] [ CPU TIME: 655.070004 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.143124 GB ] [ VIRT MEM : 13.183392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.206250 s ] [ CPU TIME: 637.248743 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.137527 GB ] [ VIRT MEM : 13.180485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.206636 s ] [ CPU TIME: 657.033582 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.152775 GB ] [ VIRT MEM : 13.195129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.180719 s ] [ CPU TIME: 644.493106 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.140186 GB ] [ VIRT MEM : 13.179520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.206965 s ] [ CPU TIME: 645.337939 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.148457 GB ] [ VIRT MEM : 13.189247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.208250 s ] [ CPU TIME: 645.561590 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 5.158672 GB ] [ VIRT MEM : 14.764961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.222538 s ] [ CPU TIME: 650.310751 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
.. >>>>> [ RES MEM : 5.150661 GB ] [ VIRT MEM : 14.757153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.230684 s ] [ CPU TIME: 638.949226 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
.. >>>>> [ RES MEM : 5.163109 GB ] [ VIRT MEM : 14.766933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.205987 s ] [ CPU TIME: 646.247292 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.150017 GB ] [ VIRT MEM : 14.753281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.231620 s ] [ CPU TIME: 647.080982 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
.. >>>>> [ RES MEM : 5.149712 GB ] [ VIRT MEM : 14.760117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.231582 s ] [ CPU TIME: 658.769728 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
Switched to qp_run master : tcp://172.28.0.90:41279
.. >>>>> [ RES MEM : 5.159683 GB ] [ VIRT MEM : 14.768879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.231664 s ] [ CPU TIME: 647.193535 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
.. >>>>> [ RES MEM : 5.146339 GB ] [ VIRT MEM : 14.751297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.231183 s ] [ CPU TIME: 656.834149 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
.. >>>>> [ RES MEM : 5.145531 GB ] [ VIRT MEM : 13.187340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.231873 s ] [ CPU TIME: 650.459186 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.141018 GB ] [ VIRT MEM : 13.183403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.254969 s ] [ CPU TIME: 641.169106 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 5.150402 GB ] [ VIRT MEM : 14.757164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.260859 s ] [ CPU TIME: 641.578289 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 5.152843 GB ] [ VIRT MEM : 14.761101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.303614 s ] [ CPU TIME: 655.537171 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.0.90:41279
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
* Broadcast time 16.13337993621826
.. >>>>> [ RES MEM : 5.149872 GB ] [ VIRT MEM : 16.322136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.289085 s ] [ CPU TIME: 673.810663 s ] <<<<< ..
Read n_states_diag
* Broadcast time 16.55443620681763
.. >>>>> [ RES MEM : 5.150806 GB ] [ VIRT MEM : 16.319172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.709926 s ] [ CPU TIME: 653.569906 s ] <<<<< ..
Read n_states_diag
* Broadcast time 16.59372806549072
.. >>>>> [ RES MEM : 5.146503 GB ] [ VIRT MEM : 16.313316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.748707 s ] [ CPU TIME: 671.393714 s ] <<<<< ..
Read n_states_diag
* Broadcast time 16.85362601280212
.. >>>>> [ RES MEM : 5.153015 GB ] [ VIRT MEM : 16.323120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.009404 s ] [ CPU TIME: 668.978978 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.03634905815125
.. >>>>> [ RES MEM : 5.159866 GB ] [ VIRT MEM : 16.330898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.192097 s ] [ CPU TIME: 662.303137 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.17078495025635
.. >>>>> [ RES MEM : 5.150570 GB ] [ VIRT MEM : 16.319183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.326522 s ] [ CPU TIME: 657.913001 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.30480098724365
.. >>>>> [ RES MEM : 5.158833 GB ] [ VIRT MEM : 16.326981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.460376 s ] [ CPU TIME: 665.942631 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.45947003364563
.. >>>>> [ RES MEM : 5.150185 GB ] [ VIRT MEM : 16.315300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.615341 s ] [ CPU TIME: 662.120444 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.61477303504944
.. >>>>> [ RES MEM : 5.163277 GB ] [ VIRT MEM : 16.328953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.744587 s ] [ CPU TIME: 660.917185 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
* Broadcast time 17.70475006103516
.. >>>>> [ RES MEM : 13.260796 GB ] [ VIRT MEM : 27.517025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2191.692877 s ] [ CPU TIME: 107112.049853 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.82243013381958
.. >>>>> [ RES MEM : 13.259838 GB ] [ VIRT MEM : 27.516041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2191.811704 s ] [ CPU TIME: 107108.219552 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.95813012123108
.. >>>>> [ RES MEM : 13.246235 GB ] [ VIRT MEM : 27.499443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2191.951270 s ] [ CPU TIME: 107079.678509 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.11348485946655
.. >>>>> [ RES MEM : 13.248886 GB ] [ VIRT MEM : 27.508270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2192.102642 s ] [ CPU TIME: 108169.819949 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.23100781440735
.. >>>>> [ RES MEM : 13.240852 GB ] [ VIRT MEM : 27.503342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2192.219890 s ] [ CPU TIME: 107859.945827 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.37553787231445
.. >>>>> [ RES MEM : 13.242855 GB ] [ VIRT MEM : 27.508263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2192.363695 s ] [ CPU TIME: 108406.979635 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.51307106018066
.. >>>>> [ RES MEM : 13.260315 GB ] [ VIRT MEM : 27.518013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2192.476251 s ] [ CPU TIME: 109176.618905 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.59779095649719
.. >>>>> [ RES MEM : 13.231411 GB ] [ VIRT MEM : 27.505310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2192.587062 s ] [ CPU TIME: 108514.424494 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.64078617095947
.. >>>>> [ RES MEM : 13.244614 GB ] [ VIRT MEM : 27.504360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2192.629988 s ] [ CPU TIME: 108059.606152 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
* Broadcast time 18.28785705566406
.. >>>>> [ RES MEM : 13.248852 GB ] [ VIRT MEM : 27.501968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3869.251392 s ] [ CPU TIME: 213867.398433 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.45175790786743
.. >>>>> [ RES MEM : 13.250801 GB ] [ VIRT MEM : 27.510933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3869.406840 s ] [ CPU TIME: 218026.673669 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.58684396743774
.. >>>>> [ RES MEM : 13.255775 GB ] [ VIRT MEM : 27.514576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3869.540326 s ] [ CPU TIME: 212854.895593 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.71458101272583
.. >>>>> [ RES MEM : 13.248272 GB ] [ VIRT MEM : 27.508713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3869.669667 s ] [ CPU TIME: 214667.338629 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.86561298370361
.. >>>>> [ RES MEM : 13.237759 GB ] [ VIRT MEM : 27.508263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3869.819590 s ] [ CPU TIME: 215774.918638 s ] <<<<< ..
Read n_states_diag
* Broadcast time 19.02734303474426
.. >>>>> [ RES MEM : 13.253551 GB ] [ VIRT MEM : 27.513641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3869.983066 s ] [ CPU TIME: 213219.606118 s ] <<<<< ..
Read n_states_diag
* Broadcast time 19.12550210952759
.. >>>>> [ RES MEM : 13.259911 GB ] [ VIRT MEM : 27.523247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3870.054291 s ] [ CPU TIME: 216561.991288 s ] <<<<< ..
Read n_states_diag
* Broadcast time 19.20190715789795
.. >>>>> [ RES MEM : 13.261681 GB ] [ VIRT MEM : 27.516041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3870.157897 s ] [ CPU TIME: 215387.269605 s ] <<<<< ..
Read n_states_diag
* Broadcast time 19.27152705192566
.. >>>>> [ RES MEM : 13.237988 GB ] [ VIRT MEM : 27.508095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3870.227368 s ] [ CPU TIME: 216740.680513 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
0 : Davidson done
----------
----------
0 : Davidson done
----------
0 : Davidson done
----------
pt2.00000005
pt2.00000005
Using pt2-matching weight in selection
pt2.00000005
pt2.00000005
# PT2 weight 1.000000
# Total weight 1.000000
pt2.00000005
pt2.00000005
pt2.00000005
pt2.00000005
pt2.00000005
Using pt2-matching weight in selection
Using pt2-matching weight in selection
Using pt2-matching weight in selection
Using pt2-matching weight in selection
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
Using pt2-matching weight in selection
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.257397 GB ] [ VIRT MEM : 27.523243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.335700 s ] [ CPU TIME: 324661.382989 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.257397 GB ] [ VIRT MEM : 27.523243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.339194 s ] [ CPU TIME: 324661.385718 s ] <<<<< ..
* Number of selectors 41895243
* Broadcast time 16.28107309341431
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.241318 GB ] [ VIRT MEM : 27.513371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.557099 s ] [ CPU TIME: 323151.968054 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.241318 GB ] [ VIRT MEM : 27.513371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.561143 s ] [ CPU TIME: 323151.970865 s ] <<<<< ..
* Number of selectors 41895243
* Broadcast time 16.45853900909424
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.255371 GB ] [ VIRT MEM : 27.516037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.626077 s ] [ CPU TIME: 323319.502844 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.252319 GB ] [ VIRT MEM : 27.514572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.633287 s ] [ CPU TIME: 319857.103432 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.252319 GB ] [ VIRT MEM : 27.514572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.638560 s ] [ CPU TIME: 319857.106300 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.255371 GB ] [ VIRT MEM : 27.516037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.642067 s ] [ CPU TIME: 323319.505736 s ] <<<<< ..
* Number of selectors 41895243
* Number of selectors 41895243
* Broadcast time 16.52408289909363
* Target maximum memory (GB) 2000
* Broadcast time 16.52386307716370
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.252605 GB ] [ VIRT MEM : 27.513638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.681328 s ] [ CPU TIME: 318349.038314 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.252605 GB ] [ VIRT MEM : 27.513638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.685112 s ] [ CPU TIME: 318349.041253 s ] <<<<< ..
* Number of selectors 41895243
* Broadcast time 16.58098602294922
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.248123 GB ] [ VIRT MEM : 27.508709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.812075 s ] [ CPU TIME: 321220.146078 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.248123 GB ] [ VIRT MEM : 27.508709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.826707 s ] [ CPU TIME: 321220.149017 s ] <<<<< ..
* Number of selectors 41895243
* Broadcast time 16.71056985855103
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.244934 GB ] [ VIRT MEM : 27.501965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.855405 s ] [ CPU TIME: 321405.063195 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.244934 GB ] [ VIRT MEM : 27.501965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.860000 s ] [ CPU TIME: 321405.065950 s ] <<<<< ..
* Number of selectors 41895243
* Broadcast time 16.73175501823425
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.235996 GB ] [ VIRT MEM : 27.508091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.883875 s ] [ CPU TIME: 323929.903662 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.235996 GB ] [ VIRT MEM : 27.508091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.896000 s ] [ CPU TIME: 323929.906635 s ] <<<<< ..
* Number of selectors 41895243
* Broadcast time 16.77803397178650
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.249680 GB ] [ VIRT MEM : 27.510929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.921185 s ] [ CPU TIME: 326129.233561 s ] <<<<< ..
* Number of generators 1143927
.. >>>>> [ RES MEM : 13.249680 GB ] [ VIRT MEM : 27.510929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6146.925136 s ] [ CPU TIME: 326129.236334 s ] <<<<< ..
* Number of selectors 41895243
* Broadcast time 16.81678080558777
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.257610 GB ] [ VIRT MEM : 27.523243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6147.773889 s ] [ CPU TIME: 324693.675221 s ] <<<<< ..
* Number of generators 41895243
.. >>>>> [ RES MEM : 13.241531 GB ] [ VIRT MEM : 27.513371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6147.996759 s ] [ CPU TIME: 323184.808131 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.255589 GB ] [ VIRT MEM : 27.516037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.079810 s ] [ CPU TIME: 323352.940256 s ] <<<<< ..
* Number of generators 41895243
* Number of generators 41895243
.. >>>>> [ RES MEM : 13.248337 GB ] [ VIRT MEM : 27.508709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.251493 s ] [ CPU TIME: 321252.696886 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.252533 GB ] [ VIRT MEM : 27.514572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.287760 s ] [ CPU TIME: 319890.989184 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.245148 GB ] [ VIRT MEM : 27.501965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.303132 s ] [ CPU TIME: 321438.330314 s ] <<<<< ..
* Number of generators 41895243
.. >>>>> [ RES MEM : 13.252819 GB ] [ VIRT MEM : 27.513638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.344168 s ] [ CPU TIME: 318383.948690 s ] <<<<< ..
* Number of generators 41895243
* Number of generators 41895243
.. >>>>> [ RES MEM : 13.249893 GB ] [ VIRT MEM : 27.510929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.391249 s ] [ CPU TIME: 326162.499130 s ] <<<<< ..
* Number of generators 41895243
* Number of generators 41895243
.. >>>>> [ RES MEM : 13.236210 GB ] [ VIRT MEM : 27.508091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.562468 s ] [ CPU TIME: 323964.788517 s ] <<<<< ..
* Number of generators 41895243
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 18.861855 GB ] [ VIRT MEM : 33.134983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.134711 s ] [ CPU TIME: 323190.935307 s ] <<<<< ..
Read n_states_diag
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 18.878906 GB ] [ VIRT MEM : 33.144855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.125164 s ] [ CPU TIME: 324699.802243 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 18.876148 GB ] [ VIRT MEM : 33.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.171195 s ] [ CPU TIME: 323362.616345 s ] <<<<< ..
Read n_states_diag
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 18.873890 GB ] [ VIRT MEM : 33.135250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.550435 s ] [ CPU TIME: 318390.859196 s ] <<<<< ..
Read n_states_diag
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 18.865696 GB ] [ VIRT MEM : 33.123577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.578328 s ] [ CPU TIME: 321444.466337 s ] <<<<< ..
Read n_states_diag
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 18.874092 GB ] [ VIRT MEM : 33.136185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.577594 s ] [ CPU TIME: 319897.141685 s ] <<<<< ..
Read n_states_diag
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 18.868908 GB ] [ VIRT MEM : 33.130322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.592396 s ] [ CPU TIME: 321260.071997 s ] <<<<< ..
Read n_states_diag
N_det 41915805
N_det_generators 41895243
N_det_selectors 41895243
pt2_e0_denominator -389.007228173988
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 18.857021 GB ] [ VIRT MEM : 33.129704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.611575 s ] [ CPU TIME: 323970.948796 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 18.870453 GB ] [ VIRT MEM : 33.132542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.631811 s ] [ CPU TIME: 326171.875878 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
* Number of unique alpha determinants 3128692
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.298458 GB ] [ VIRT MEM : 35.406303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6286.976482 s ] [ CPU TIME: 332700.641617 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.299847 GB ] [ VIRT MEM : 35.404919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6286.980690 s ] [ CPU TIME: 335661.328479 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.298672 GB ] [ VIRT MEM : 35.406303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6287.110116 s ] [ CPU TIME: 332710.198213 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.300060 GB ] [ VIRT MEM : 35.404919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6287.113686 s ] [ CPU TIME: 335670.812851 s ] <<<<< ..
* Number of selectors 41895243
* Number of selectors 41895243
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.309368 GB ] [ VIRT MEM : 35.417233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6288.200720 s ] [ CPU TIME: 334299.078724 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.309586 GB ] [ VIRT MEM : 35.417233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6288.352602 s ] [ CPU TIME: 334308.636126 s ] <<<<< ..
* Number of selectors 41895243
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.297409 GB ] [ VIRT MEM : 35.406570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6289.932691 s ] [ CPU TIME: 328106.823422 s ] <<<<< ..
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.288578 GB ] [ VIRT MEM : 35.396099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6289.974129 s ] [ CPU TIME: 331161.412273 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.289211 GB ] [ VIRT MEM : 35.396099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6290.107170 s ] [ CPU TIME: 331170.883590 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.297626 GB ] [ VIRT MEM : 35.406570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6290.092212 s ] [ CPU TIME: 328118.172662 s ] <<<<< ..
* Number of selectors 41895243
* Number of selectors 41895243
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.297977 GB ] [ VIRT MEM : 35.406387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6293.873047 s ] [ CPU TIME: 329894.692067 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.297977 GB ] [ VIRT MEM : 35.406387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6294.007006 s ] [ CPU TIME: 329904.063782 s ] <<<<< ..
* Number of selectors 41895243
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.295200 GB ] [ VIRT MEM : 35.401108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6294.298301 s ] [ CPU TIME: 331284.972579 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.295624 GB ] [ VIRT MEM : 35.401108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6294.423955 s ] [ CPU TIME: 331293.829904 s ] <<<<< ..
* Number of selectors 41895243
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.299389 GB ] [ VIRT MEM : 35.403942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6295.231590 s ] [ CPU TIME: 333439.614121 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.300220 GB ] [ VIRT MEM : 35.403942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6295.389287 s ] [ CPU TIME: 333450.612749 s ] <<<<< ..
* Number of selectors 41895243
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.293503 GB ] [ VIRT MEM : 35.401024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6296.021134 s ] [ CPU TIME: 334118.771023 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.293503 GB ] [ VIRT MEM : 35.401024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6296.154670 s ] [ CPU TIME: 334128.047080 s ] <<<<< ..
* Number of selectors 41895243
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
* Broadcast time 35.95689415931702
.. >>>>> [ RES MEM : 39.902386 GB ] [ VIRT MEM : 49.099327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.009058 s ] [ CPU TIME: 525652.666502 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.02028393745422
.. >>>>> [ RES MEM : 39.555096 GB ] [ VIRT MEM : 49.812744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.100573 s ] [ CPU TIME: 524364.674044 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.05223107337952
.. >>>>> [ RES MEM : 39.515587 GB ] [ VIRT MEM : 49.889828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.132035 s ] [ CPU TIME: 527380.663854 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.15640997886658
.. >>>>> [ RES MEM : 39.321308 GB ] [ VIRT MEM : 49.620781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.232590 s ] [ CPU TIME: 520796.393173 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.19089508056641
.. >>>>> [ RES MEM : 38.945301 GB ] [ VIRT MEM : 49.118427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.269327 s ] [ CPU TIME: 524238.200323 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.27579903602600
.. >>>>> [ RES MEM : 40.142078 GB ] [ VIRT MEM : 50.093563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.354557 s ] [ CPU TIME: 525322.116077 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.31699419021606
.. >>>>> [ RES MEM : 39.790871 GB ] [ VIRT MEM : 52.585495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.395922 s ] [ CPU TIME: 522480.203598 s ] <<<<< ..
Read n_states_diag
* Broadcast time 37.38743901252747
.. >>>>> [ RES MEM : 26.728416 GB ] [ VIRT MEM : 31.723454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9764.477993 s ] [ CPU TIME: 522324.876636 s ] <<<<< ..
Read n_states_diag
* Broadcast time 37.65709710121155
.. >>>>> [ RES MEM : 26.261120 GB ] [ VIRT MEM : 31.433125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9764.736352 s ] [ CPU TIME: 519038.178599 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
* Broadcast time 38.43405294418335
* Broadcast time 38.39166116714478
.. >>>>> [ RES MEM : 33.702099 GB ] [ VIRT MEM : 44.310429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16906.807287 s ] [ CPU TIME: 988837.816134 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.664837 GB ] [ VIRT MEM : 44.292725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16906.804702 s ] [ CPU TIME: 988473.564929 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.48960804939270
.. >>>>> [ RES MEM : 33.804962 GB ] [ VIRT MEM : 44.407887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16906.864454 s ] [ CPU TIME: 991895.508374 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.58859300613403
.. >>>>> [ RES MEM : 33.619659 GB ] [ VIRT MEM : 44.311630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16906.936547 s ] [ CPU TIME: 988366.237889 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.64810895919800
.. >>>>> [ RES MEM : 33.664368 GB ] [ VIRT MEM : 44.366051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16906.995054 s ] [ CPU TIME: 993358.243612 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.70760297775269
.. >>>>> [ RES MEM : 33.537109 GB ] [ VIRT MEM : 44.372967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16907.038869 s ] [ CPU TIME: 996565.318285 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.77034187316895
.. >>>>> [ RES MEM : 33.685654 GB ] [ VIRT MEM : 44.399605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16907.117275 s ] [ CPU TIME: 987683.794226 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.82605886459351
.. >>>>> [ RES MEM : 33.617455 GB ] [ VIRT MEM : 44.384418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16907.183386 s ] [ CPU TIME: 990362.444982 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.95334076881409
.. >>>>> [ RES MEM : 33.543274 GB ] [ VIRT MEM : 44.344517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16907.323457 s ] [ CPU TIME: 986089.255611 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
* Broadcast time 38.21188783645630
.. >>>>> [ RES MEM : 33.667259 GB ] [ VIRT MEM : 44.404243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.387085 s ] [ CPU TIME: 1458788.998905 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.42032217979431
.. >>>>> [ RES MEM : 33.649536 GB ] [ VIRT MEM : 44.451424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.567447 s ] [ CPU TIME: 1457884.871217 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.38075017929077
.. >>>>> [ RES MEM : 33.693211 GB ] [ VIRT MEM : 44.425747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.580474 s ] [ CPU TIME: 1462125.498013 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.50808787345886
.. >>>>> [ RES MEM : 33.559834 GB ] [ VIRT MEM : 44.416325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.629922 s ] [ CPU TIME: 1460868.745275 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.57663011550903
.. >>>>> [ RES MEM : 33.573307 GB ] [ VIRT MEM : 44.397648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.723560 s ] [ CPU TIME: 1450717.109299 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.63862705230713
.. >>>>> [ RES MEM : 33.843582 GB ] [ VIRT MEM : 44.473282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.784889 s ] [ CPU TIME: 1460442.926139 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.67229080200195
.. >>>>> [ RES MEM : 33.680698 GB ] [ VIRT MEM : 44.324570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.842688 s ] [ CPU TIME: 1455215.653764 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.75254893302917
.. >>>>> [ RES MEM : 33.738243 GB ] [ VIRT MEM : 44.376495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24012.900820 s ] [ CPU TIME: 1454754.635167 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.89697003364563
.. >>>>> [ RES MEM : 33.709816 GB ] [ VIRT MEM : 44.435696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24013.067010 s ] [ CPU TIME: 1451581.820002 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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0 : Davidson done
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0 : Davidson done
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0 : Davidson done
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davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
* Broadcast time 37.96415495872498
* Broadcast time 38.01687097549438
.. >>>>> [ RES MEM : 33.645855 GB ] [ VIRT MEM : 44.448452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.074289 s ] [ CPU TIME: 1925959.907571 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.706814 GB ] [ VIRT MEM : 44.435696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.073337 s ] [ CPU TIME: 1915207.695681 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.10795712471008
.. >>>>> [ RES MEM : 33.841030 GB ] [ VIRT MEM : 44.473282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.168502 s ] [ CPU TIME: 1930879.863253 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.17581892013550
.. >>>>> [ RES MEM : 33.682045 GB ] [ VIRT MEM : 44.324570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.248569 s ] [ CPU TIME: 1924096.950055 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.24569201469421
.. >>>>> [ RES MEM : 33.566994 GB ] [ VIRT MEM : 44.391735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.297652 s ] [ CPU TIME: 1918055.142019 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.31431698799133
.. >>>>> [ RES MEM : 33.735115 GB ] [ VIRT MEM : 44.376495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.368927 s ] [ CPU TIME: 1921677.063099 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.37382411956787
.. >>>>> [ RES MEM : 33.689312 GB ] [ VIRT MEM : 44.422325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.445729 s ] [ CPU TIME: 1930559.330993 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.43902492523193
.. >>>>> [ RES MEM : 33.558899 GB ] [ VIRT MEM : 44.416325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.465539 s ] [ CPU TIME: 1929496.456887 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.53391695022583
.. >>>>> [ RES MEM : 33.661339 GB ] [ VIRT MEM : 44.398979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31136.605118 s ] [ CPU TIME: 1926689.587995 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
* Broadcast time 37.95448112487793
.. >>>>> [ RES MEM : 33.647076 GB ] [ VIRT MEM : 44.446526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38305.583051 s ] [ CPU TIME: 2394094.483261 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.32984590530396
.. >>>>> [ RES MEM : 33.556499 GB ] [ VIRT MEM : 44.413406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38305.884945 s ] [ CPU TIME: 2395574.463328 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.42687797546387
* Broadcast time 38.36420798301697
.. >>>>> [ RES MEM : 33.557358 GB ] [ VIRT MEM : 44.384144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38305.998845 s ] [ CPU TIME: 2389922.509176 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.686817 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38306.015865 s ] [ CPU TIME: 2400573.187851 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.52022218704224
.. >>>>> [ RES MEM : 33.837749 GB ] [ VIRT MEM : 44.467232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38306.117704 s ] [ CPU TIME: 2397331.929029 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.58159494400024
.. >>>>> [ RES MEM : 33.738457 GB ] [ VIRT MEM : 44.376495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38306.153941 s ] [ CPU TIME: 2386574.451291 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.66671609878540
.. >>>>> [ RES MEM : 33.661736 GB ] [ VIRT MEM : 44.397003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38306.238269 s ] [ CPU TIME: 2396587.649011 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.68702197074890
.. >>>>> [ RES MEM : 33.680481 GB ] [ VIRT MEM : 44.324570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38306.275977 s ] [ CPU TIME: 2390669.679926 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.79776883125305
.. >>>>> [ RES MEM : 33.707432 GB ] [ VIRT MEM : 44.435696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38306.376565 s ] [ CPU TIME: 2384632.642037 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
* Broadcast time 38.42565393447876
* Broadcast time 38.47347617149353
.. >>>>> [ RES MEM : 33.557747 GB ] [ VIRT MEM : 44.413406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.331521 s ] [ CPU TIME: 2864337.846904 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.688522 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.375061 s ] [ CPU TIME: 2870285.347696 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.53319001197815
.. >>>>> [ RES MEM : 33.661411 GB ] [ VIRT MEM : 44.397003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.441713 s ] [ CPU TIME: 2864582.658388 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.62672901153564
.. >>>>> [ RES MEM : 33.643402 GB ] [ VIRT MEM : 44.443485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.526218 s ] [ CPU TIME: 2864449.037590 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.67745304107666
.. >>>>> [ RES MEM : 33.707916 GB ] [ VIRT MEM : 44.435696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.575633 s ] [ CPU TIME: 2852097.654324 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.75844097137451
.. >>>>> [ RES MEM : 33.680824 GB ] [ VIRT MEM : 44.321774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.640486 s ] [ CPU TIME: 2854309.554788 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.81876611709595
.. >>>>> [ RES MEM : 33.835289 GB ] [ VIRT MEM : 44.467232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.718081 s ] [ CPU TIME: 2866813.135265 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.86806797981262
.. >>>>> [ RES MEM : 33.556702 GB ] [ VIRT MEM : 44.381714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.767643 s ] [ CPU TIME: 2861096.886556 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.05787611007690
.. >>>>> [ RES MEM : 33.734207 GB ] [ VIRT MEM : 44.373753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45485.941206 s ] [ CPU TIME: 2852874.024968 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
* Broadcast time 37.91305899620056
.. >>>>> [ RES MEM : 33.732662 GB ] [ VIRT MEM : 44.373753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.145004 s ] [ CPU TIME: 3321621.219390 s ] <<<<< ..
Read n_states_diag
* Broadcast time 37.97392296791077
.. >>>>> [ RES MEM : 33.551144 GB ] [ VIRT MEM : 44.378689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.238761 s ] [ CPU TIME: 3324756.216018 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.04342412948608
.. >>>>> [ RES MEM : 33.688873 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.287998 s ] [ CPU TIME: 3335987.700333 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.13133215904236
.. >>>>> [ RES MEM : 33.660534 GB ] [ VIRT MEM : 44.397003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.358671 s ] [ CPU TIME: 3332844.196353 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.17813301086426
.. >>>>> [ RES MEM : 33.554657 GB ] [ VIRT MEM : 44.410435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.389340 s ] [ CPU TIME: 3327944.781711 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.23445701599121
.. >>>>> [ RES MEM : 33.641773 GB ] [ VIRT MEM : 44.443485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.470975 s ] [ CPU TIME: 3330123.132032 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.32177495956421
.. >>>>> [ RES MEM : 33.679455 GB ] [ VIRT MEM : 44.321774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.553514 s ] [ CPU TIME: 3319920.943323 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.35597991943359
.. >>>>> [ RES MEM : 33.838287 GB ] [ VIRT MEM : 44.467232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.601253 s ] [ CPU TIME: 3332674.309376 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.49539089202881
.. >>>>> [ RES MEM : 33.707981 GB ] [ VIRT MEM : 44.434708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52635.740279 s ] [ CPU TIME: 3316360.201796 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
* Broadcast time 47.32072496414185
* Broadcast time 47.47103404998779
.. >>>>> [ RES MEM : 33.640835 GB ] [ VIRT MEM : 44.440804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59861.667273 s ] [ CPU TIME: 3795807.135971 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.554012 GB ] [ VIRT MEM : 44.410435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59861.652163 s ] [ CPU TIME: 3789813.346019 s ] <<<<< ..
Read n_states_diag
* Broadcast time 47.55460500717163
.. >>>>> [ RES MEM : 33.708214 GB ] [ VIRT MEM : 44.434708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59861.762588 s ] [ CPU TIME: 3781051.566588 s ] <<<<< ..
Read n_states_diag
* Broadcast time 47.71452593803406
.. >>>>> [ RES MEM : 33.836411 GB ] [ VIRT MEM : 44.467232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59861.925817 s ] [ CPU TIME: 3799170.304199 s ] <<<<< ..
Read n_states_diag
* Broadcast time 47.77856993675232
.. >>>>> [ RES MEM : 33.657845 GB ] [ VIRT MEM : 44.396015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59861.969501 s ] [ CPU TIME: 3796594.972460 s ] <<<<< ..
Read n_states_diag
* Broadcast time 47.79571795463562
.. >>>>> [ RES MEM : 33.686600 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59862.041615 s ] [ CPU TIME: 3796059.640187 s ] <<<<< ..
Read n_states_diag
* Broadcast time 47.89413595199585
.. >>>>> [ RES MEM : 33.679546 GB ] [ VIRT MEM : 44.321774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59862.085668 s ] [ CPU TIME: 3786065.355356 s ] <<<<< ..
Read n_states_diag
* Broadcast time 47.97180390357971
.. >>>>> [ RES MEM : 33.735378 GB ] [ VIRT MEM : 44.373753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59862.159668 s ] [ CPU TIME: 3787941.102012 s ] <<<<< ..
Read n_states_diag
* Broadcast time 48.03008198738098
.. >>>>> [ RES MEM : 33.551853 GB ] [ VIRT MEM : 44.378689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59862.220633 s ] [ CPU TIME: 3789000.993103 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
* Broadcast time 42.89484596252441
.. >>>>> [ RES MEM : 33.642765 GB ] [ VIRT MEM : 44.440804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67090.347288 s ] [ CPU TIME: 4264566.069889 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.09691691398621
.. >>>>> [ RES MEM : 33.702061 GB ] [ VIRT MEM : 44.428127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67090.576741 s ] [ CPU TIME: 4243899.542947 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.27386903762817
.. >>>>> [ RES MEM : 33.679321 GB ] [ VIRT MEM : 44.321774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67090.710374 s ] [ CPU TIME: 4249975.858765 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.42518901824951
.. >>>>> [ RES MEM : 33.686874 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67090.840117 s ] [ CPU TIME: 4260415.694455 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.50765299797058
.. >>>>> [ RES MEM : 33.737629 GB ] [ VIRT MEM : 44.373753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67090.947093 s ] [ CPU TIME: 4255332.131485 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.67395401000977
.. >>>>> [ RES MEM : 33.553566 GB ] [ VIRT MEM : 44.408470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67091.155002 s ] [ CPU TIME: 4254499.927082 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.81761002540588
.. >>>>> [ RES MEM : 33.836342 GB ] [ VIRT MEM : 44.467232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67091.233596 s ] [ CPU TIME: 4262866.707855 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.84655117988586
.. >>>>> [ RES MEM : 33.653671 GB ] [ VIRT MEM : 44.389053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67091.285466 s ] [ CPU TIME: 4262942.778920 s ] <<<<< ..
Read n_states_diag
* Broadcast time 43.90445494651794
.. >>>>> [ RES MEM : 33.554333 GB ] [ VIRT MEM : 44.378689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67091.335734 s ] [ CPU TIME: 4255194.702837 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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0 : Davidson done
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davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
* Broadcast time 34.33486104011536
.. >>>>> [ RES MEM : 33.697571 GB ] [ VIRT MEM : 44.427139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74325.226446 s ] [ CPU TIME: 4712047.669735 s ] <<<<< ..
Read n_states_diag
* Broadcast time 34.42142510414124
.. >>>>> [ RES MEM : 33.687935 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74325.325469 s ] [ CPU TIME: 4730341.287359 s ] <<<<< ..
Read n_states_diag
* Broadcast time 34.54347920417786
.. >>>>> [ RES MEM : 33.678299 GB ] [ VIRT MEM : 44.321774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74325.427172 s ] [ CPU TIME: 4720168.405058 s ] <<<<< ..
Read n_states_diag
* Broadcast time 34.67979311943054
.. >>>>> [ RES MEM : 33.553017 GB ] [ VIRT MEM : 44.408470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74325.500415 s ] [ CPU TIME: 4730966.169288 s ] <<<<< ..
Read n_states_diag
* Broadcast time 34.84935498237610
.. >>>>> [ RES MEM : 33.552345 GB ] [ VIRT MEM : 44.378689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74325.697881 s ] [ CPU TIME: 4727380.668702 s ] <<<<< ..
Read n_states_diag
* Broadcast time 34.73921489715576
* Broadcast time 34.94054198265076
* Broadcast time 35.03299593925476
* Broadcast time 35.03433799743652
.. >>>>> [ RES MEM : 33.838047 GB ] [ VIRT MEM : 44.467232 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.651028 GB ] [ VIRT MEM : 44.389053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74326.295363 s ] [ CPU TIME: 4734365.561583 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 74326.285893 s ] [ CPU TIME: 4734261.898547 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.730076 GB ] [ VIRT MEM : 44.370781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74326.303605 s ] [ CPU TIME: 4724270.435489 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.638702 GB ] [ VIRT MEM : 44.440804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74326.299247 s ] [ CPU TIME: 4736207.785085 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
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0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
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0 : Davidson done
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davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
* Broadcast time 47.90922188758850
.. >>>>> [ RES MEM : 33.653915 GB ] [ VIRT MEM : 44.389053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81530.832341 s ] [ CPU TIME: 5202679.394788 s ] <<<<< ..
Read n_states_diag
* Broadcast time 48.08851599693298
.. >>>>> [ RES MEM : 33.639214 GB ] [ VIRT MEM : 44.440804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81530.954978 s ] [ CPU TIME: 5202648.670086 s ] <<<<< ..
Read n_states_diag
* Broadcast time 48.28720092773438
.. >>>>> [ RES MEM : 33.553234 GB ] [ VIRT MEM : 44.378689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81531.184268 s ] [ CPU TIME: 5193362.171572 s ] <<<<< ..
Read n_states_diag
* Broadcast time 48.45212483406067
.. >>>>> [ RES MEM : 33.731888 GB ] [ VIRT MEM : 44.370781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81531.316172 s ] [ CPU TIME: 5194270.592332 s ] <<<<< ..
Read n_states_diag
* Broadcast time 48.77235007286072
.. >>>>> [ RES MEM : 33.669540 GB ] [ VIRT MEM : 44.397671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81531.615854 s ] [ CPU TIME: 5182835.593552 s ] <<<<< ..
Read n_states_diag
* Broadcast time 49.00459098815918
.. >>>>> [ RES MEM : 33.677216 GB ] [ VIRT MEM : 44.321774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81531.876125 s ] [ CPU TIME: 5188104.679768 s ] <<<<< ..
Read n_states_diag
* Broadcast time 49.20939087867737
.. >>>>> [ RES MEM : 33.686745 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81532.073520 s ] [ CPU TIME: 5193920.390389 s ] <<<<< ..
Read n_states_diag
* Broadcast time 49.41207194328308
.. >>>>> [ RES MEM : 33.549946 GB ] [ VIRT MEM : 44.408470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81532.249748 s ] [ CPU TIME: 5201578.640711 s ] <<<<< ..
Read n_states_diag
* Broadcast time 49.72097516059875
.. >>>>> [ RES MEM : 33.833702 GB ] [ VIRT MEM : 44.465275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81532.602492 s ] [ CPU TIME: 5204528.027869 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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0 : Davidson done
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0 : Davidson done
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0 : Davidson done
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0 : Davidson done
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0 : Davidson done
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0 : Davidson done
----------
0 : Davidson done
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0 : Davidson done
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davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
* Broadcast time 44.78768491744995
.. >>>>> [ RES MEM : 33.835754 GB ] [ VIRT MEM : 44.465275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.381579 s ] [ CPU TIME: 5671579.357041 s ] <<<<< ..
Read n_states_diag
* Broadcast time 44.88355994224548
.. >>>>> [ RES MEM : 33.687145 GB ] [ VIRT MEM : 44.419369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.401672 s ] [ CPU TIME: 5666400.611372 s ] <<<<< ..
Read n_states_diag
* Broadcast time 44.98961400985718
.. >>>>> [ RES MEM : 33.680382 GB ] [ VIRT MEM : 44.321774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.509130 s ] [ CPU TIME: 5656779.706427 s ] <<<<< ..
Read n_states_diag
* Broadcast time 45.05885100364685
.. >>>>> [ RES MEM : 33.670261 GB ] [ VIRT MEM : 44.397671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.628196 s ] [ CPU TIME: 5653429.152518 s ] <<<<< ..
Read n_states_diag
* Broadcast time 45.17293691635132
.. >>>>> [ RES MEM : 33.642368 GB ] [ VIRT MEM : 44.440804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.702851 s ] [ CPU TIME: 5674242.974038 s ] <<<<< ..
Read n_states_diag
* Broadcast time 45.24816894531250
.. >>>>> [ RES MEM : 33.732105 GB ] [ VIRT MEM : 44.370781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.768089 s ] [ CPU TIME: 5661379.547282 s ] <<<<< ..
Read n_states_diag
* Broadcast time 45.38708305358887
.. >>>>> [ RES MEM : 33.553749 GB ] [ VIRT MEM : 44.408470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.881445 s ] [ CPU TIME: 5675896.175812 s ] <<<<< ..
Read n_states_diag
* Broadcast time 45.43278217315674
.. >>>>> [ RES MEM : 33.650021 GB ] [ VIRT MEM : 44.386089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.982892 s ] [ CPU TIME: 5677630.879729 s ] <<<<< ..
Read n_states_diag
* Broadcast time 45.46103382110596
.. >>>>> [ RES MEM : 33.550423 GB ] [ VIRT MEM : 44.378689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88923.991506 s ] [ CPU TIME: 5662568.511650 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
0 : Davidson done
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0 : Davidson done
----------
0 : Davidson done
0 : Davidson done
----------
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
pt2.00000018
pt2.00000018
pt2.00000018
pt2.00000018
pt2.00000018
Using pt2-matching weight in selection
pt2.00000018
pt2.00000018
pt2.00000018
# PT2 weight 1.000000
# Total weight 1.000000
pt2.00000018
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
Using pt2-matching weight in selection
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
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 35.990952 GB ] [ VIRT MEM : 46.728863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.633592 s ] [ CPU TIME: 6146525.474468 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.896366 GB ] [ VIRT MEM : 46.751244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.626812 s ] [ CPU TIME: 6145846.475433 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.176231 GB ] [ VIRT MEM : 46.808048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.712344 s ] [ CPU TIME: 6134529.654913 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.983265 GB ] [ VIRT MEM : 46.782047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.765970 s ] [ CPU TIME: 6140770.307339 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.024303 GB ] [ VIRT MEM : 46.664547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.766233 s ] [ CPU TIME: 6121596.998327 s ] <<<<< ..
* Number of generators 83774363
.. >>>>> [ RES MEM : 35.990952 GB ] [ VIRT MEM : 46.728863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.809119 s ] [ CPU TIME: 6146525.646730 s ] <<<<< ..
* Number of generators 83774363
.. >>>>> [ RES MEM : 35.896366 GB ] [ VIRT MEM : 46.751244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.805240 s ] [ CPU TIME: 6145846.647909 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.026814 GB ] [ VIRT MEM : 46.757832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.840927 s ] [ CPU TIME: 6131666.984499 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.012520 GB ] [ VIRT MEM : 46.740444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.877366 s ] [ CPU TIME: 6120309.761143 s ] <<<<< ..
* Number of generators 83774363
.. >>>>> [ RES MEM : 36.176231 GB ] [ VIRT MEM : 46.808048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.892201 s ] [ CPU TIME: 6134529.832228 s ] <<<<< ..
* Number of generators 83774363
* Number of generators 83774363
.. >>>>> [ RES MEM : 35.983265 GB ] [ VIRT MEM : 46.782047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.940567 s ] [ CPU TIME: 6140770.479849 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.024303 GB ] [ VIRT MEM : 46.664547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97286.941186 s ] [ CPU TIME: 6121597.171917 s ] <<<<< ..
* Number of selectors 83774363
* Broadcast time 46.41782712936401
* Number of selectors 83774363
* Number of generators 83774363
.. >>>>> [ RES MEM : 36.026814 GB ] [ VIRT MEM : 46.757832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97287.014607 s ] [ CPU TIME: 6131667.156663 s ] <<<<< ..
* Broadcast time 46.41670298576355
.. >>>>> [ RES MEM : 36.074211 GB ] [ VIRT MEM : 46.713554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97287.022035 s ] [ CPU TIME: 6127431.372389 s ] <<<<< ..
* Number of selectors 83774363
* Broadcast time 46.48958396911621
* Number of generators 83774363
.. >>>>> [ RES MEM : 36.012520 GB ] [ VIRT MEM : 46.740444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97287.073471 s ] [ CPU TIME: 6120309.938766 s ] <<<<< ..
* Number of selectors 83774363
* Number of selectors 83774363
* Broadcast time 46.54852986335754
* Broadcast time 46.54055500030518
* Number of selectors 83774363
* Broadcast time 46.60254812240601
* Number of generators 83774363
.. >>>>> [ RES MEM : 36.074211 GB ] [ VIRT MEM : 46.713554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97287.200474 s ] [ CPU TIME: 6127431.549600 s ] <<<<< ..
* Number of selectors 83774363
* Broadcast time 46.67021703720093
.. >>>>> [ RES MEM : 35.895321 GB ] [ VIRT MEM : 46.721462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97287.335650 s ] [ CPU TIME: 6128148.502557 s ] <<<<< ..
* Number of selectors 83774363
* Broadcast time 46.82715678215027
* Number of generators 83774363
.. >>>>> [ RES MEM : 35.895321 GB ] [ VIRT MEM : 46.721462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97287.511540 s ] [ CPU TIME: 6128148.676272 s ] <<<<< ..
* Number of selectors 83774363
* Broadcast time 47.08850097656250
.. >>>>> [ RES MEM : 35.991165 GB ] [ VIRT MEM : 46.728863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97297.471162 s ] [ CPU TIME: 6146862.602995 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.983479 GB ] [ VIRT MEM : 46.782047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97297.518074 s ] [ CPU TIME: 6141108.598930 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.896576 GB ] [ VIRT MEM : 46.751244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97297.525785 s ] [ CPU TIME: 6146193.784866 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.176445 GB ] [ VIRT MEM : 46.808048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97297.589459 s ] [ CPU TIME: 6134872.019203 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.024517 GB ] [ VIRT MEM : 46.664547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97297.597772 s ] [ CPU TIME: 6121939.928827 s ] <<<<< ..
* Number of generators 83774363
.. >>>>> [ RES MEM : 36.012730 GB ] [ VIRT MEM : 46.740444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97297.673078 s ] [ CPU TIME: 6120649.198377 s ] <<<<< ..
* Number of generators 83774363
* Number of generators 83774363
* Number of generators 83774363
* Number of generators 83774363
* Number of generators 83774363
.. >>>>> [ RES MEM : 36.074421 GB ] [ VIRT MEM : 46.713554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97297.871079 s ] [ CPU TIME: 6127769.651461 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.027023 GB ] [ VIRT MEM : 46.757832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97298.041636 s ] [ CPU TIME: 6132008.406052 s ] <<<<< ..
* Number of generators 83774363
* Number of generators 83774363
.. >>>>> [ RES MEM : 35.895535 GB ] [ VIRT MEM : 46.721462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97298.464122 s ] [ CPU TIME: 6128484.531577 s ] <<<<< ..
* Number of generators 83774363
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.601734 GB ] [ VIRT MEM : 52.400211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.011929 s ] [ CPU TIME: 6141121.894081 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.609837 GB ] [ VIRT MEM : 52.347027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.021616 s ] [ CPU TIME: 6146875.207575 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.515347 GB ] [ VIRT MEM : 52.369408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.045045 s ] [ CPU TIME: 6146206.423378 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.643414 GB ] [ VIRT MEM : 52.282711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.079352 s ] [ CPU TIME: 6121952.508180 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.795601 GB ] [ VIRT MEM : 52.426212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.174132 s ] [ CPU TIME: 6134884.703361 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.631264 GB ] [ VIRT MEM : 52.358608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.191112 s ] [ CPU TIME: 6120661.827113 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.693146 GB ] [ VIRT MEM : 52.331718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.375397 s ] [ CPU TIME: 6127782.268712 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.646427 GB ] [ VIRT MEM : 52.375996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.517702 s ] [ CPU TIME: 6132021.014299 s ] <<<<< ..
Read n_states_diag
N_det 83806730
N_det_generators 83774363
N_det_selectors 83774363
pt2_e0_denominator -389.015831235759
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.514027 GB ] [ VIRT MEM : 52.339626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97310.953852 s ] [ CPU TIME: 6128497.140686 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
* Number of unique alpha determinants 4584011
.. >>>>> [ RES MEM : 48.002697 GB ] [ VIRT MEM : 53.080143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97560.792651 s ] [ CPU TIME: 6138600.329055 s ] <<<<< ..
* Number of selectors 83774363
.. >>>>> [ RES MEM : 48.014416 GB ] [ VIRT MEM : 53.008678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97561.969733 s ] [ CPU TIME: 6139974.791259 s ] <<<<< ..
.. >>>>> [ RES MEM : 47.882565 GB ] [ VIRT MEM : 53.089291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97562.049168 s ] [ CPU TIME: 6164234.080505 s ] <<<<< ..
* Number of selectors 83774363
* Number of selectors 83774363
.. >>>>> [ RES MEM : 48.038086 GB ] [ VIRT MEM : 53.189522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97562.988475 s ] [ CPU TIME: 6150117.261024 s ] <<<<< ..
* Number of selectors 83774363
.. >>>>> [ RES MEM : 47.981785 GB ] [ VIRT MEM : 53.066910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97563.339021 s ] [ CPU TIME: 6164991.283674 s ] <<<<< ..
* Number of selectors 83774363
.. >>>>> [ RES MEM : 47.979710 GB ] [ VIRT MEM : 53.131855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97565.519084 s ] [ CPU TIME: 6159397.476545 s ] <<<<< ..
* Number of selectors 83774363
.. >>>>> [ RES MEM : 48.166004 GB ] [ VIRT MEM : 53.146095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97569.129016 s ] [ CPU TIME: 6153416.609062 s ] <<<<< ..
* Number of selectors 83774363
.. >>>>> [ RES MEM : 48.065441 GB ] [ VIRT MEM : 53.057560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97569.427211 s ] [ CPU TIME: 6146337.233552 s ] <<<<< ..
* Number of selectors 83774363
.. >>>>> [ RES MEM : 47.882271 GB ] [ VIRT MEM : 53.058525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97569.801259 s ] [ CPU TIME: 6147071.257610 s ] <<<<< ..
* Number of selectors 83774363
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.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
* Broadcast time 76.54314589500427
.. >>>>> [ RES MEM : 55.929764 GB ] [ VIRT MEM : 69.653423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104680.684013 s ] [ CPU TIME: 6497051.055335 s ] <<<<< ..
Read n_states_diag
* Broadcast time 78.50575685501099
.. >>>>> [ RES MEM : 48.205750 GB ] [ VIRT MEM : 52.914539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104682.603501 s ] [ CPU TIME: 6477452.283839 s ] <<<<< ..
Read n_states_diag
* Broadcast time 78.79992699623108
.. >>>>> [ RES MEM : 54.045528 GB ] [ VIRT MEM : 71.191494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104682.846779 s ] [ CPU TIME: 6502832.727449 s ] <<<<< ..
Read n_states_diag
* Broadcast time 80.90141105651855
.. >>>>> [ RES MEM : 48.145817 GB ] [ VIRT MEM : 57.887234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104684.986598 s ] [ CPU TIME: 6491142.436852 s ] <<<<< ..
Read n_states_diag
* Broadcast time 80.95183300971985
.. >>>>> [ RES MEM : 47.634392 GB ] [ VIRT MEM : 52.122822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104685.042460 s ] [ CPU TIME: 6483684.393736 s ] <<<<< ..
Read n_states_diag
* Broadcast time 81.13000202178955
.. >>>>> [ RES MEM : 48.065430 GB ] [ VIRT MEM : 55.717178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104685.195668 s ] [ CPU TIME: 6476625.663872 s ] <<<<< ..
Read n_states_diag
* Broadcast time 81.27234101295471
.. >>>>> [ RES MEM : 48.449383 GB ] [ VIRT MEM : 60.501419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104685.338344 s ] [ CPU TIME: 6502248.612968 s ] <<<<< ..
Read n_states_diag
* Broadcast time 81.32241511344910
.. >>>>> [ RES MEM : 47.885765 GB ] [ VIRT MEM : 52.459843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104685.411488 s ] [ CPU TIME: 6487575.751083 s ] <<<<< ..
Read n_states_diag
* Broadcast time 81.42177486419678
.. >>>>> [ RES MEM : 47.432465 GB ] [ VIRT MEM : 51.965866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104685.476888 s ] [ CPU TIME: 6484306.212560 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique beta determinants 6842824
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
* Number of unique alpha determinants 6888427
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davidson.00000020
davidson.00000020
davidson.00000020
davidson.00000020
davidson.00000020
davidson.00000020
davidson.00000020
davidson.00000020
davidson.00000020
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000076
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000076
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
* Broadcast time 361.2877581119537
* Broadcast time 361.2873010635376
.. >>>>> [ RES MEM : 64.227283 GB ] [ VIRT MEM : 75.509903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135878.979205 s ] [ CPU TIME: 8555245.419901 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 64.053612 GB ] [ VIRT MEM : 75.347042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135878.990449 s ] [ CPU TIME: 8548866.503645 s ] <<<<< ..
Read n_states_diag
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000077
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000076
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
* Broadcast time 361.3774609565735
* Broadcast time 361.3714139461517
.. >>>>> [ RES MEM : 63.955753 GB ] [ VIRT MEM : 75.218140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135879.019712 s ] [ CPU TIME: 8561702.375939 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 64.109455 GB ] [ VIRT MEM : 75.447792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135879.020568 s ] [ CPU TIME: 8562564.605042 s ] <<<<< ..
Read n_states_diag
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000077
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
* Broadcast time 361.6492629051208
.. >>>>> [ RES MEM : 64.274120 GB ] [ VIRT MEM : 75.499413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135879.290849 s ] [ CPU TIME: 8540972.505871 s ] <<<<< ..
Read n_states_diag
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000076
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
* Broadcast time 361.7024161815643
.. >>>>> [ RES MEM : 63.898674 GB ] [ VIRT MEM : 75.261921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135879.363220 s ] [ CPU TIME: 8567285.923722 s ] <<<<< ..
Read n_states_diag
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000077
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
* Broadcast time 361.7311139106750
.. >>>>> [ RES MEM : 64.345444 GB ] [ VIRT MEM : 75.557621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135879.386674 s ] [ CPU TIME: 8546015.234325 s ] <<<<< ..
Read n_states_diag
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000077
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
* Broadcast time 361.9956941604614
.. >>>>> [ RES MEM : 64.284279 GB ] [ VIRT MEM : 75.517380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135879.604247 s ] [ CPU TIME: 8564455.545900 s ] <<<<< ..
Read n_states_diag
zmq_get_i8matrixmsg(1:14) /= get_data_replyget_data david
get_data davidson.00000020 1 psi_det00000077
get_data davidson.00000020 1 psi_coef00000001
zmq_get_dmatrixrc /= len(trim(msg))
zmq_get_dmatrix received : -1
zmq_get_dmatrix expected : 52
* Broadcast time 362.3293769359589
.. >>>>> [ RES MEM : 64.376068 GB ] [ VIRT MEM : 75.515007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135879.971686 s ] [ CPU TIME: 8541550.942440 s ] <<<<< ..
Read n_states_diag
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Reference in New Issue Copy Permalink