233 lines
9.8 KiB
Plaintext
233 lines
9.8 KiB
Plaintext
Date: 27/11/2020 11:25:47
|
|
===============
|
|
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 : benzene.restart
|
|
|
|
|
|
Task server running : tcp://172.28.1.118:41279
|
|
* mo_num 114
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.035778 s ] [ CPU TIME: 1.959941 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.037969 s ] [ CPU TIME: 2.072153 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
MO map initialized: 21487290
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.061343 s ] [ CPU TIME: 3.284329 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.094223 s ] [ CPU TIME: 5.046322 s ] <<<<< ..
|
|
|
|
AO map initialized : 26357430
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.117669 s ] [ CPU TIME: 6.381231 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.121540 s ] [ CPU TIME: 6.617449 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019974 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.126479 s ] [ CPU TIME: 6.898765 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.130820 s ] [ CPU TIME: 7.144232 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.135289 s ] [ CPU TIME: 7.424780 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.136367 s ] [ CPU TIME: 7.494190 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.245315 s ] [ CPU TIME: 12.825053 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021854 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.248393 s ] [ CPU TIME: 12.852167 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021885 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.254737 s ] [ CPU TIME: 13.242542 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.021896 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.257929 s ] [ CPU TIME: 13.450553 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 1.392503 0.000000
|
|
C 6.000000 -1.205943 0.696252 0.000000
|
|
C 6.000000 -1.205943 -0.696252 0.000000
|
|
C 6.000000 0.000000 -1.392503 0.000000
|
|
C 6.000000 1.205943 -0.696252 0.000000
|
|
C 6.000000 1.205943 0.696252 0.000000
|
|
H 1.000000 -2.141717 1.236521 0.000000
|
|
H 1.000000 -2.141717 -1.236521 0.000000
|
|
H 1.000000 0.000000 -2.473042 0.000000
|
|
H 1.000000 2.141717 -1.236521 0.000000
|
|
H 1.000000 2.141717 1.236521 0.000000
|
|
H 1.000000 0.000000 2.473042 0.000000
|
|
================ ============ ============ ============ ============
|
|
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 160.661808013916 MB
|
|
Number of AO integrals : 13722502
|
|
cpu time : 523.935912000000 s
|
|
wall time : 8.42775106430054 s ( x 62.1679387540719 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
Read mo_coef
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.177414 GB ] [ VIRT MEM : 5.305397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.603319 s ] [ CPU TIME: 531.855540 s ] <<<<< ..
|
|
|
|
Buffers : 51.06487 MB / core
|
|
8.333333 % in 5.93230700492859 s 290.131484985352 MB
|
|
Molecular integrals provided:
|
|
Size of MO map 285.356323242188 MB
|
|
Number of MO integrals: 14799155
|
|
cpu time : 501.047383000000 s
|
|
wall time : 8.81102108955383 s ( x 56.8659838522043 )
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.378232 s ] [ CPU TIME: 1032.670565 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.417928 s ] [ CPU TIME: 1035.364243 s ] <<<<< ..
|
|
|
|
* Number of determinants 41942967
|
|
* Dimension of the psi arrays 41942967
|
|
Read psi_coef 41942967 1
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 86.330834 s ] [ CPU TIME: 1826.758995 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 86.331474 s ] [ CPU TIME: 1826.759467 s ] <<<<< ..
|
|
|
|
Read psi_det
|
|
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.236927 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 356.367027 s ] [ CPU TIME: 4840.390496 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 356.481796 s ] [ CPU TIME: 4846.229993 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 356.482635 s ] [ CPU TIME: 4846.287746 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.483292 GB ] [ VIRT MEM : 10.685417 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 360.984818 s ] [ CPU TIME: 5034.226509 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 361.080535 s ] [ CPU TIME: 5040.979605 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 361.089481 s ] [ CPU TIME: 5041.613655 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 361.131487 s ] [ CPU TIME: 5044.589642 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 361.134039 s ] [ CPU TIME: 5044.770540 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 361.147943 s ] [ CPU TIME: 5045.755677 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique beta determinants 3576006
|
|
* Number of unique alpha determinants 3614469
|
|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.750416 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 392.302540 s ] [ CPU TIME: 5627.098501 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.750652 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 392.324503 s ] [ CPU TIME: 5628.655405 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 392.449875 s ] [ CPU TIME: 5636.723846 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 392.450730 s ] [ CPU TIME: 5636.784142 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 392.461461 s ] [ CPU TIME: 5637.537475 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 392.476138 s ] [ CPU TIME: 5638.561971 s ] <<<<< ..
|
|
|