1304 lines
52 KiB
Plaintext
1304 lines
52 KiB
Plaintext
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Date: 08/12/2020 22:01:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan.restart
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Task server running : tcp://172.28.0.166:41279
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Task server running : tcp://172.28.0.169:41279
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Task server running : tcp://172.28.0.170:41279
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Task server running : tcp://172.28.0.165:41279
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Task server running : tcp://172.28.0.164:41279
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Task server running : tcp://172.28.0.167:41279
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Task server running : tcp://172.28.0.163:41279
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Task server running : tcp://172.28.0.171:41279
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Task server running : tcp://172.28.0.168:41279
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MPI size: 9
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* mo_num 90
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041805 s ] [ CPU TIME: 3.397149 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056289 s ] [ CPU TIME: 4.163504 s ] <<<<< ..
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* N_int 2
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MO map initialized: 8386560
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MO map initialized: 8386560
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MO map initialized: 8386560
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MO map initialized: 8386560
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MO map initialized: 8386560
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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MO map initialized: 8386560
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MO map initialized: 8386560
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MO map initialized: 8386560
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.. >>>>> [ RES MEM : 0.025928 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109132 s ] [ CPU TIME: 7.154014 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025928 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127321 s ] [ CPU TIME: 8.295321 s ] <<<<< ..
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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AO map initialized : 10399080
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026169 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156449 s ] [ CPU TIME: 10.096530 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026203 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183262 s ] [ CPU TIME: 11.830943 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026241 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192449 s ] [ CPU TIME: 12.403636 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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MO map initialized: 8386560
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.. >>>>> [ RES MEM : 0.026283 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.204449 s ] [ CPU TIME: 13.160126 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026474 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221002 s ] [ CPU TIME: 14.229901 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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AO map initialized : 10399080
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
|
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Providing the AO integrals
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Providing the AO integrals
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Providing the AO integrals
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.. >>>>> [ RES MEM : 0.026474 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.232943 s ] [ CPU TIME: 15.004877 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027908 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.350777 s ] [ CPU TIME: 21.331062 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.028049 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 0.365031 s ] [ CPU TIME: 22.254513 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
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||
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.. >>>>> [ RES MEM : 0.028084 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.556074 s ] [ CPU TIME: 35.379164 s ] <<<<< ..
|
||
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||
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||
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.. >>>>> [ RES MEM : 0.028095 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 0.576408 s ] [ CPU TIME: 36.798135 s ] <<<<< ..
|
||
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||
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||
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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Sorting the map
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AO integrals provided:
|
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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cpu time : 232.614977000000 s
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wall time : 3.75130510330200 s ( x 62.0090796654332 )
|
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
|
||
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Size of AO map : 64.4195499420166 MB
|
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Number of AO integrals : 5464954
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cpu time : 238.796737000000 s
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wall time : 3.79143095016479 s ( x 62.9832746893678 )
|
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
|
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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cpu time : 238.386204000000 s
|
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wall time : 3.80836892127991 s ( x 62.5953548428506 )
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AO -> MO integrals transformation
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---------------------------------
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AO integrals provided:
|
||
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Size of AO map : 64.4195499420166 MB
|
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Number of AO integrals : 5464954
|
||
|
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cpu time : 241.631174000000 s
|
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wall time : 3.83727192878723 s ( x 62.9695206605719 )
|
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AO -> MO integrals transformation
|
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---------------------------------
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AO integrals provided:
|
||
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Size of AO map : 64.4195499420166 MB
|
||
|
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Number of AO integrals : 5464954
|
||
|
|
cpu time : 244.035661000000 s
|
||
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wall time : 3.86910915374756 s ( x 63.0728292489838 )
|
||
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|
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AO -> MO integrals transformation
|
||
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---------------------------------
|
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|
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|
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AO integrals provided:
|
||
|
|
Size of AO map : 64.4195499420166 MB
|
||
|
|
Number of AO integrals : 5464954
|
||
|
|
cpu time : 246.164469000000 s
|
||
|
|
wall time : 3.89270687103271 s ( x 63.2373505520835 )
|
||
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|
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|
|
AO -> MO integrals transformation
|
||
|
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---------------------------------
|
||
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|
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|
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AO integrals provided:
|
||
|
|
Size of AO map : 64.4195499420166 MB
|
||
|
|
Number of AO integrals : 5464954
|
||
|
|
cpu time : 248.603740000000 s
|
||
|
|
wall time : 3.90391111373901 s ( x 63.6806865620199 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 64.4195499420166 MB
|
||
|
|
Number of AO integrals : 5464954
|
||
|
|
cpu time : 246.019085000000 s
|
||
|
|
wall time : 3.90534210205078 s ( x 62.9955272985713 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 64.4195499420166 MB
|
||
|
|
Number of AO integrals : 5464954
|
||
|
|
cpu time : 246.924485000000 s
|
||
|
|
wall time : 3.91490697860718 s ( x 63.0728868781064 )
|
||
|
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|
||
|
|
AO -> MO integrals transformation
|
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|
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---------------------------------
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|
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Read mo_coef
|
||
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
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|
|
||
|
|
Buffers : 25.31765 MB / core
|
||
|
|
Buffers : 25.31765 MB / core
|
||
|
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Buffers : 25.31765 MB / core
|
||
|
|
Buffers : 25.31765 MB / core
|
||
|
|
Buffers : 25.31765 MB / core
|
||
|
|
Buffers : 25.31765 MB / core
|
||
|
|
Buffers : 25.31765 MB / core
|
||
|
|
Buffers : 25.31765 MB / core
|
||
|
|
.. >>>>> [ RES MEM : 0.104828 GB ] [ VIRT MEM : 5.279926 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4.219722 s ] [ CPU TIME: 262.308795 s ] <<<<< ..
|
||
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|
||
|
|
Buffers : 25.31765 MB / core
|
||
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|
23.15789 % in 2.67367506027222 s 3.30056381225586 MB
|
||
|
|
23.15789 % in 2.67296004295349 s 3.45374298095703 MB
|
||
|
|
11.57895 % in 2.67932510375977 s 3.14070892333984 MB
|
||
|
|
69.47369 % in 3.88117408752441 s 123.792201995850 MB
|
||
|
|
10.52632 % in 4.03581309318542 s 124.404022216797 MB
|
||
|
|
1.052632 % in 4.08975791931152 s 123.915931701660 MB
|
||
|
|
2.105263 % in 4.09280490875244 s 124.553501129150 MB
|
||
|
|
1.052632 % in 4.11448192596436 s 123.937904357910 MB
|
||
|
|
100.0000 % in 4.17010617256165 s 123.628456115723 MB
|
||
|
|
90.52631 % in 4.21814322471619 s 125.997097015381 MB
|
||
|
|
10.52632 % in 4.22074604034424 s 124.343006134033 MB
|
||
|
|
100.0000 % in 4.22940897941589 s 123.435604095459 MB
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 122.970897674561 MB
|
||
|
|
Number of MO integrals: 6371771
|
||
|
|
cpu time : 315.225239000000 s
|
||
|
|
wall time : 5.03277492523193 s ( x 62.6344797220339 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 122.997791290283 MB
|
||
|
|
Number of MO integrals: 6375229
|
||
|
|
cpu time : 317.644864000000 s
|
||
|
|
wall time : 4.94440507888794 s ( x 64.2432929608272 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 123.097087860107 MB
|
||
|
|
Number of MO integrals: 6384450
|
||
|
|
cpu time : 317.565206000000 s
|
||
|
|
wall time : 4.95791387557983 s ( x 64.0521828271695 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 124.242069244385 MB
|
||
|
|
Number of MO integrals: 6399643
|
||
|
|
cpu time : 318.091321000000 s
|
||
|
|
wall time : 5.11142683029175 s ( x 62.2314143508622 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 125.844661712646 MB
|
||
|
|
Number of MO integrals: 6441086
|
||
|
|
cpu time : 320.701589000000 s
|
||
|
|
wall time : 5.02751588821411 s ( x 63.7892740929598 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 123.976203918457 MB
|
||
|
|
Number of MO integrals: 6386290
|
||
|
|
cpu time : 317.049793000000 s
|
||
|
|
wall time : 5.05707979202271 s ( x 62.6942437214715 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 123.569728851318 MB
|
||
|
|
Number of MO integrals: 6386579
|
||
|
|
cpu time : 318.600239000000 s
|
||
|
|
wall time : 4.96598482131958 s ( x 64.1565068085207 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 122.734958648682 MB
|
||
|
|
Number of MO integrals: 6376023
|
||
|
|
cpu time : 319.745064000000 s
|
||
|
|
wall time : 5.00130796432495 s ( x 63.9322885694677 )
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 123.269340515137 MB
|
||
|
|
Number of MO integrals: 6387505
|
||
|
|
cpu time : 319.934936000000 s
|
||
|
|
wall time : 4.96101784706116 s ( x 64.4897772721228 )
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.837997 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.135292 s ] [ CPU TIME: 583.730907 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.171619 s ] [ CPU TIME: 586.303432 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.173969 s ] [ CPU TIME: 586.470658 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
* 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
|
||
|
|
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
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
78 79 80 81 82 83
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.189677 s ] [ CPU TIME: 587.583785 s ] <<<<< ..
|
||
|
|
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* mo_label Natural
|
||
|
|
* Number of determinants 1
|
||
|
|
* Dimension of the psi arrays 41919613
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.150654 GB ] [ VIRT MEM : 6.401779 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.679242 s ] [ CPU TIME: 595.659174 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.150654 GB ] [ VIRT MEM : 6.401779 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.688203 s ] [ CPU TIME: 595.659798 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.399868 GB ] [ VIRT MEM : 7.651295 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.070096 s ] [ CPU TIME: 597.032294 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.978188 s ] [ CPU TIME: 612.309089 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.978383 s ] [ CPU TIME: 612.309232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.978772 s ] [ CPU TIME: 612.309541 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.010908 s ] [ CPU TIME: 612.311115 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.018635 s ] [ CPU TIME: 612.311795 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.018829 s ] [ CPU TIME: 612.311928 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 161.1082298389516
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.024599 s ] [ CPU TIME: 612.312506 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.365528 GB ] [ VIRT MEM : 13.442467 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.432384 s ] [ CPU TIME: 638.326698 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.365528 GB ] [ VIRT MEM : 13.442467 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.457606 s ] [ CPU TIME: 638.755580 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.368042 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.537144 s ] [ CPU TIME: 643.422332 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.368042 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.550813 s ] [ CPU TIME: 644.389994 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
Providing the one-electron integrals
|
||
|
|
Providing the one-electron integrals
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ RES MEM : 5.368252 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.572065 s ] [ CPU TIME: 645.835300 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
Providing the one-electron integrals
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.368252 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.605925 s ] [ CPU TIME: 648.176245 s ] <<<<< ..
|
||
|
|
|
||
|
|
* PT2 Energy denominator -228.6415303935705
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.619932 s ] [ CPU TIME: 649.153761 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.634444 s ] [ CPU TIME: 650.166903 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
.. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.637083 s ] [ CPU TIME: 650.350689 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.369251 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.639354 s ] [ CPU TIME: 650.503501 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.6415303935705
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
Providing the one-electron integrals
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
.. >>>>> [ RES MEM : 5.386669 GB ] [ VIRT MEM : 15.088318 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.662841 s ] [ CPU TIME: 652.155753 s ] <<<<< ..
|
||
|
|
|
||
|
|
Switched to qp_run master : tcp://172.28.0.162:41279
|
||
|
|
davidson.00000002
|
||
|
|
* Broadcast time 6.522017002105713
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.386559 GB ] [ VIRT MEM : 16.650337 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 400.695302 s ] [ CPU TIME: 668.310423 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 3100701
|
||
|
|
* Number of unique alpha determinants 3138402
|
||
|
|
1 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000003
|
||
|
|
* Broadcast time 6.623932123184204
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.384022 GB ] [ VIRT MEM : 27.655666 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2117.512139 s ] [ CPU TIME: 111665.327678 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 3100701
|
||
|
|
* Number of unique alpha determinants 3138402
|
||
|
|
3 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000004
|
||
|
|
* Broadcast time 7.182302951812744
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.405678 GB ] [ VIRT MEM : 27.689819 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3813.311149 s ] [ CPU TIME: 222028.258133 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 3100701
|
||
|
|
* Number of unique alpha determinants 3138402
|
||
|
|
6 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
----------
|
||
|
|
pt2.00000005
|
||
|
|
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
|
||
|
|
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
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.403179 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6011.120012 s ] [ CPU TIME: 331964.934441 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1091985
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.403179 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6011.129693 s ] [ CPU TIME: 331964.937415 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41898323
|
||
|
|
* Broadcast time 7.618607044219971
|
||
|
|
* Target maximum memory (GB) 170
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.403263 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6012.654846 s ] [ CPU TIME: 331997.480578 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41898323
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* Number of core MOs 5
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
N_det 41919613
|
||
|
|
N_det_generators 41898323
|
||
|
|
N_det_selectors 41898323
|
||
|
|
pt2_e0_denominator -390.413628221421
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
Number of threads 72
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 19.024281 GB ] [ VIRT MEM : 33.309479 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6018.642185 s ] [ CPU TIME: 332003.518091 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 3100701
|
||
|
|
* Number of unique alpha determinants 3138402
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.535347 GB ] [ VIRT MEM : 35.743229 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6160.970952 s ] [ CPU TIME: 342204.428804 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.536247 GB ] [ VIRT MEM : 35.743229 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6161.137532 s ] [ CPU TIME: 342216.366877 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41898323
|
||
|
|
8 : PT2 done
|
||
|
|
-------
|
||
|
|
6 : PT2 done
|
||
|
|
-------
|
||
|
|
0 : PT2 done
|
||
|
|
-------
|
||
|
|
1 : PT2 done
|
||
|
|
-------
|
||
|
|
7 : PT2 done
|
||
|
|
-------
|
||
|
|
3 : PT2 done
|
||
|
|
-------
|
||
|
|
2 : PT2 done
|
||
|
|
-------
|
||
|
|
5 : PT2 done
|
||
|
|
-------
|
||
|
|
4 : PT2 done
|
||
|
|
-------
|
||
|
|
----------
|
||
|
|
davidson.00000006
|
||
|
|
* Broadcast time 13.47077393531799
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.185246 GB ] [ VIRT MEM : 50.377857 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9413.363768 s ] [ CPU TIME: 518972.494268 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
1 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000007
|
||
|
|
* Broadcast time 13.96566915512085
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.764263 GB ] [ VIRT MEM : 44.656357 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16545.342558 s ] [ CPU TIME: 987204.673529 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
4 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000008
|
||
|
|
* Broadcast time 13.75415802001953
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.783062 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23619.926535 s ] [ CPU TIME: 1457006.993978 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
5 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000009
|
||
|
|
* Broadcast time 13.27760410308838
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.782150 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30714.539482 s ] [ CPU TIME: 1928108.642284 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
1 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000010
|
||
|
|
* Broadcast time 13.74512004852295
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.783718 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37828.815742 s ] [ CPU TIME: 2394585.397730 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
5 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000011
|
||
|
|
* Broadcast time 14.02665114402771
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.783413 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44996.482315 s ] [ CPU TIME: 2864723.232075 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
3 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000012
|
||
|
|
* Broadcast time 15.02229213714600
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.782177 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 52172.589777 s ] [ CPU TIME: 3332300.623376 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
0 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000013
|
||
|
|
* Broadcast time 13.68234610557556
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.784336 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59382.173047 s ] [ CPU TIME: 3802255.883040 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
5 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000014
|
||
|
|
* Broadcast time 14.51096892356873
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.778416 GB ] [ VIRT MEM : 44.688934 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 66616.502208 s ] [ CPU TIME: 4273597.782886 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
8 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000015
|
||
|
|
* Broadcast time 13.84220695495605
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.751114 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 73784.818021 s ] [ CPU TIME: 4744934.241967 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
0 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000016
|
||
|
|
* Broadcast time 14.70761919021606
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.751045 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80946.114522 s ] [ CPU TIME: 5215686.508126 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
3 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000017
|
||
|
|
* Broadcast time 14.62246704101562
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.751156 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 88196.007857 s ] [ CPU TIME: 5683404.464789 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
2 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
----------
|
||
|
|
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
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.094547 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 96356.116502 s ] [ CPU TIME: 6152000.113168 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83629162
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.094547 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 96356.320824 s ] [ CPU TIME: 6152000.289787 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83629162
|
||
|
|
* Broadcast time 28.80620002746582
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.094616 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 96369.771348 s ] [ CPU TIME: 6152455.282163 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83629162
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
N_det 83664815
|
||
|
|
N_det_generators 83629162
|
||
|
|
N_det_selectors 83629162
|
||
|
|
pt2_e0_denominator -390.421844962665
|
||
|
|
pt2_stoch_istate 1
|
||
|
|
state_average_weight 1.00000000000000
|
||
|
|
Number of threads 72
|
||
|
|
Running PT2
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.698856 GB ] [ VIRT MEM : 52.610161 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 96382.185437 s ] [ CPU TIME: 6152469.803796 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 4572338
|
||
|
|
* Number of unique alpha determinants 4612009
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 48.095493 GB ] [ VIRT MEM : 53.330532 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 96651.268137 s ] [ CPU TIME: 6171701.275179 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83629162
|
||
|
|
8 : PT2 done
|
||
|
|
-------
|
||
|
|
1 : PT2 done
|
||
|
|
-------
|
||
|
|
2 : PT2 done
|
||
|
|
-------
|
||
|
|
0 : PT2 done
|
||
|
|
-------
|
||
|
|
3 : PT2 done
|
||
|
|
-------
|
||
|
|
4 : PT2 done
|
||
|
|
-------
|
||
|
|
6 : PT2 done
|
||
|
|
-------
|
||
|
|
7 : PT2 done
|
||
|
|
-------
|
||
|
|
5 : PT2 done
|
||
|
|
-------
|
||
|
|
----------
|
||
|
|
davidson.00000019
|
||
|
|
* Broadcast time 28.92955183982849
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.267643 GB ] [ VIRT MEM : 51.713020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 103819.001514 s ] [ CPU TIME: 6513087.208984 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 6747536
|
||
|
|
* Number of unique alpha determinants 6868850
|
||
|
|
7 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000020
|
||
|
|
* Broadcast time 28.20003414154053
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.417580 GB ] [ VIRT MEM : 75.468910 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133967.319824 s ] [ CPU TIME: 8548630.143981 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 6747536
|
||
|
|
* Number of unique alpha determinants 6868850
|
||
|
|
5 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000021
|
||
|
|
* Broadcast time 26.88339209556580
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.435837 GB ] [ VIRT MEM : 75.502666 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164397.473980 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 6747536
|
||
|
|
* Number of unique alpha determinants 6868850
|
||
|
|
1 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000022
|
||
|
|
* Broadcast time 26.30948805809021
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.431217 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 194898.243278 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 6747536
|
||
|
|
* Number of unique alpha determinants 6868850
|
||
|
|
5 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000023
|
||
|
|
* Broadcast time 29.21908617019653
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.433872 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 225336.581699 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 6747536
|
||
|
|
* Number of unique alpha determinants 6868850
|
||
|
|
4 : Davidson done
|
||
|
|
8 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000024
|
||
|
|
* Broadcast time 26.68139410018921
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.433414 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 255866.844441 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 6747536
|
||
|
|
* Number of unique alpha determinants 6868850
|
||
|
|
8 : Davidson done
|
||
|
|
3 : Davidson done
|
||
|
|
4 : Davidson done
|
||
|
|
1 : Davidson done
|
||
|
|
7 : Davidson done
|
||
|
|
2 : Davidson done
|
||
|
|
5 : Davidson done
|
||
|
|
6 : Davidson done
|
||
|
|
0 : Davidson done
|
||
|
|
----------
|
||
|
|
davidson.00000025
|
||
|
|
* Broadcast time 26.41703605651855
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.433296 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 286280.534186 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
* Number of unique beta determinants 6747536
|
||
|
|
* Number of unique alpha determinants 6868850
|