From 646b18149b33c65aba04edd860374f0e6dfcbc2a Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 18 Sep 2025 15:29:13 -0700 Subject: [PATCH 1/2] use faster eigensolver for geometry optimization --- src/driver/opt_drv.F | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/driver/opt_drv.F b/src/driver/opt_drv.F index 4dff2536bc..2f72e21b48 100644 --- a/src/driver/opt_drv.F +++ b/src/driver/opt_drv.F @@ -1135,8 +1135,15 @@ c if (.not.rtdb_get(rtdb,'driver:diagonal_hessian', $ mt_log,1,diagonal_hessian)) $ diagonal_hessian = .false. - if (.not. rtdb_get(rtdb,'driver:ofast_diag',mt_log,1,ofast_diag)) - $ ofast_diag = .false. + if (modsad.eq.0) then + if (.not. rtdb_get(rtdb,'driver:ofast_diag', + M mt_log,1,ofast_diag)) + $ ofast_diag = .true. + else + if (.not. rtdb_get(rtdb,'driver:ofast_diag', + M mt_log,1,ofast_diag)) + $ ofast_diag = .false. + endif c c Force sensible options From 9dc56a57b843b9920a3791fd835f9ad9a5a185c7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 18 Sep 2025 16:27:46 -0700 Subject: [PATCH 2/2] update after 646b18149b33c65aba04edd860374f0e6dfcbc2a [ci skip] --- QA/tests/etf_hcons/etf_hcons.out | 885 +++++++++++++++++++++---------- 1 file changed, 592 insertions(+), 293 deletions(-) diff --git a/QA/tests/etf_hcons/etf_hcons.out b/QA/tests/etf_hcons/etf_hcons.out index 5be59c4726..6fda9712a9 100644 --- a/QA/tests/etf_hcons/etf_hcons.out +++ b/QA/tests/etf_hcons/etf_hcons.out @@ -1,4 +1,4 @@ - argument 1 = /home/edo/nwchem/nwchem-master/QA/tests/etf_hcons/etf_hcons.nw + argument 1 = /data/edo/nwchem/nwchem-ses-pull//QA/tests/etf_hcons/etf_hcons.nw NWChem w/ OpenMP: maximum threads = 1 @@ -54,15 +54,15 @@ task dft optimize - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2018 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -87,21 +87,21 @@ task dft optimize Job information --------------- - hostname = durian - program = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem - date = Wed Oct 2 12:52:45 2019 + hostname = mica + program = /data/edo/nwchem/nwchem-ses-pull//bin/LINUX64/nwchem + date = Thu Sep 18 16:25:46 2025 - compiled = Tue_Oct_01_23:13:22_2019 - source = /home/edo/nwchem/nwchem-master - nwchem branch = Development - nwchem revision = nwchem_on_git-1221-g767bba738 - ga revision = 5.7.0 + compiled = Thu_Sep_18_14:46:31_2025 + source = /data/edo/nwchem/nwchem-ses-pull/ + nwchem branch = 7.2.3 + nwchem revision = v7.2.0-beta1-1543-gc535b39b12 + ga revision = 5.9.2 use scalapack = T - input = /home/edo/nwchem/nwchem-master/QA/tests/etf_hcons/etf_hcons.nw + input = /data/edo/nwchem/nwchem-ses-pull//QA/tests/etf_hcons/etf_hcons.nw prefix = etf_hcons. data base = ./etf_hcons.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -109,10 +109,10 @@ task dft optimize Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -361,20 +361,42 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.4041574647 -4.31D+02 5.97D-02 2.16D+00 0.7 + d= 0,ls=0.0,diis 2 -262.5798513188 1.82D+00 5.42D-02 1.44D+01 0.8 + d= 0,ls=0.0,diis 3 -264.5566823996 -1.98D+00 1.85D-02 6.40D-01 0.9 + d= 0,ls=0.0,diis 4 -264.5701058636 -1.34D-02 1.71D-02 6.79D-01 1.1 + d= 0,ls=0.0,diis 5 -264.5522922714 1.78D-02 1.13D-02 7.52D-01 1.2 + d= 0,ls=0.0,diis 6 -264.6423073308 -9.00D-02 2.03D-03 1.45D-02 1.3 Resetting Diis + d= 0,ls=0.0,diis 7 -264.6447410532 -2.43D-03 6.92D-04 1.44D-03 1.5 + d= 0,ls=0.0,diis 8 -264.6448763317 -1.35D-04 1.34D-03 3.28D-04 1.6 + d= 0,ls=0.0,diis 9 -264.6439075470 9.69D-04 1.01D-03 8.23D-03 1.8 + d= 0,ls=0.0,diis 10 -264.6449098401 -1.00D-03 1.66D-04 1.27D-04 1.9 + d= 0,ls=0.0,diis 11 -264.6449242659 -1.44D-05 4.21D-05 1.39D-05 2.0 + d= 0,ls=0.0,diis 12 -264.6449258273 -1.56D-06 1.65D-05 1.07D-06 2.2 + d= 0,ls=0.0,diis 13 -264.6449259875 -1.60D-07 1.87D-06 1.26D-08 2.3 - Total DFT energy = -264.644926095864 - One electron energy = -693.811940353420 - Coulomb energy = 295.524979094709 - Exchange-Corr. energy = -33.216136429716 + Total DFT energy = -264.644925987474 + One electron energy = -693.811940615882 + Coulomb energy = 295.524979487593 + Exchange-Corr. energy = -33.216136451749 Nuclear repulsion energy = 166.858171592564 - Numeric. integr. density = 39.999978626845 + Numeric. integr. density = 39.999978553381 - Total iterative time = 4.4s + Total iterative time = 2.1s @@ -398,12 +420,12 @@ task dft optimize @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -254.93466565 0.0D+00 11.36754 2.42176 0.00000 0.00000 5.7 +@ 0 -254.93466554 0.0D+00 11.36754 2.42176 0.00000 0.00000 2.8 Restricting large step in mode 1 eval= 9.0D-02 step= 5.7D+00 new= 3.0D-01 Restricting large step in mode 2 eval= 1.1D-01 step=-4.6D+01 new=-3.0D-01 - Restricting large step in mode 3 eval= 4.0D-01 step= 3.2D+01 new= 3.0D-01 + Restricting large step in mode 3 eval= 4.0D-01 step=-3.2D+01 new=-3.0D-01 Restricting overall step due to large component. alpha= 0.76 NWChem DFT Module @@ -412,19 +434,36 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6339181124 -4.32D+02 5.78D-03 1.64D-02 3.3 + d= 0,ls=0.0,diis 2 -264.6356251759 -1.71D-03 4.12D-03 1.56D-02 3.4 + d= 0,ls=0.0,diis 3 -264.6351350584 4.90D-04 2.38D-03 2.26D-02 3.5 + d= 0,ls=0.0,diis 4 -264.6373975793 -2.26D-03 1.13D-03 6.24D-03 3.7 + d= 0,ls=0.0,diis 5 -264.6378821664 -4.85D-04 4.24D-04 1.54D-03 3.8 + d= 0,ls=0.0,diis 6 -264.6380594223 -1.77D-04 1.20D-04 3.72D-05 4.0 + d= 0,ls=0.0,diis 7 -264.6380654633 -6.04D-06 2.17D-05 1.07D-06 4.1 + d= 0,ls=0.0,diis 8 -264.6380656013 -1.38D-07 6.58D-06 2.27D-07 4.3 - Total DFT energy = -264.638065700234 - One electron energy = -694.215188464339 - Coulomb energy = 295.692710361650 - Exchange-Corr. energy = -33.203509013488 + Total DFT energy = -264.638065601271 + One electron energy = -694.215189203800 + Coulomb energy = 295.692711272633 + Exchange-Corr. energy = -33.203509086048 Nuclear repulsion energy = 167.087921415944 - Numeric. integr. density = 39.999996622059 + Numeric. integr. density = 39.999996609503 - Total iterative time = 2.9s + Total iterative time = 1.5s Line search: @@ -441,19 +480,37 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 8.6 - Time prior to 1st pass: 8.6 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.5635421813 -4.33D+02 2.07D-02 1.34D-01 4.7 + d= 0,ls=0.0,diis 2 -264.5845662313 -2.10D-02 9.32D-03 1.63D-01 4.9 + d= 0,ls=0.0,diis 3 -264.5990956589 -1.45D-02 3.27D-03 8.16D-02 5.0 + d= 0,ls=0.0,diis 4 -264.6079750141 -8.88D-03 1.49D-03 1.12D-02 5.2 + d= 0,ls=0.0,diis 5 -264.6090252083 -1.05D-03 6.75D-04 2.84D-03 5.3 + d= 0,ls=0.0,diis 6 -264.6092387696 -2.14D-04 2.97D-04 6.47D-04 5.4 + d= 0,ls=0.0,diis 7 -264.6093068818 -6.81D-05 6.39D-05 1.49D-05 5.6 + d= 0,ls=0.0,diis 8 -264.6093084257 -1.54D-06 2.42D-05 2.31D-06 5.7 + d= 0,ls=0.0,diis 9 -264.6093087818 -3.56D-07 4.11D-06 3.72D-08 5.9 - Total DFT energy = -264.609308877063 - One electron energy = -695.704548882017 - Coulomb energy = 296.328300346626 - Exchange-Corr. energy = -33.200846629378 - Nuclear repulsion energy = 167.967786287705 + Total DFT energy = -264.609308781759 + One electron energy = -695.704549250908 + Coulomb energy = 296.328300756777 + Exchange-Corr. energy = -33.200846663161 + Nuclear repulsion energy = 167.967786375534 - Numeric. integr. density = 40.000002279505 + Numeric. integr. density = 40.000002238675 - Total iterative time = 3.2s + Total iterative time = 1.6s @@ -477,10 +534,10 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -263.78017232 -8.8D+00 2.87211 0.71002 0.25936 1.12894 13.0 +@ 1 -263.78017241 -8.8D+00 2.87211 0.71002 0.25936 1.12894 6.3 - Restricting large step in mode 1 eval= 8.8D-02 step= 1.4D+01 new= 3.0D-01 + Restricting large step in mode 1 eval= 8.8D-02 step=-1.4D+01 new=-3.0D-01 Restricting large step in mode 2 eval= 1.6D-01 step= 8.3D+00 new= 3.0D-01 Restricting large step in mode 33 eval= 8.1D+00 step=-4.5D-01 new=-3.0D-01 Restricting overall step due to large component. alpha= 0.64 @@ -491,19 +548,35 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 13.0 - Time prior to 1st pass: 13.0 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6137710553 -4.33D+02 4.79D-03 2.00D-02 6.8 + d= 0,ls=0.0,diis 2 -264.6125227895 1.25D-03 3.49D-03 5.08D-02 7.0 + d= 0,ls=0.0,diis 3 -264.6142625799 -1.74D-03 2.21D-03 3.27D-02 7.1 + d= 0,ls=0.0,diis 4 -264.6169698373 -2.71D-03 9.01D-04 4.95D-03 7.2 + d= 0,ls=0.0,diis 5 -264.6175825539 -6.13D-04 8.89D-05 3.47D-05 7.4 + d= 0,ls=0.0,diis 6 -264.6175871678 -4.61D-06 3.07D-05 2.85D-06 7.5 + d= 0,ls=0.0,diis 7 -264.6175875578 -3.90D-07 9.57D-06 5.10D-07 7.7 - Total DFT energy = -264.617587647711 - One electron energy = -695.613149867823 - Coulomb energy = 296.230305685016 - Exchange-Corr. energy = -33.202177180373 - Nuclear repulsion energy = 167.967433715470 + Total DFT energy = -264.617587557762 + One electron energy = -695.613150824791 + Coulomb energy = 296.230306708101 + Exchange-Corr. energy = -33.202177258288 + Nuclear repulsion energy = 167.967433817216 - Numeric. integr. density = 39.999994082339 + Numeric. integr. density = 39.999994041405 - Total iterative time = 2.5s + Total iterative time = 1.3s Line search: @@ -520,19 +593,34 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 15.6 - Time prior to 1st pass: 15.6 + Time after variat. SCF: 7.7 + Time prior to 1st pass: 7.7 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6211916678 -4.33D+02 1.93D-03 3.81D-03 8.1 + d= 0,ls=0.0,diis 2 -264.6209544067 2.37D-04 1.46D-03 9.32D-03 8.3 + d= 0,ls=0.0,diis 3 -264.6212991021 -3.45D-04 9.64D-04 5.70D-03 8.4 + d= 0,ls=0.0,diis 4 -264.6217359578 -4.37D-04 4.12D-04 1.16D-03 8.6 + d= 0,ls=0.0,diis 5 -264.6218748498 -1.39D-04 3.88D-05 6.64D-06 8.7 + d= 0,ls=0.0,diis 6 -264.6218758055 -9.56D-07 9.58D-06 3.05D-07 8.8 - Total DFT energy = -264.621875907482 - One electron energy = -695.604942231901 - Coulomb energy = 296.207007641519 - Exchange-Corr. energy = -33.205387605460 - Nuclear repulsion energy = 167.981446288359 + Total DFT energy = -264.621875805489 + One electron energy = -695.604943108334 + Coulomb energy = 296.207008596352 + Exchange-Corr. energy = -33.205387683198 + Nuclear repulsion energy = 167.981446389691 - Numeric. integr. density = 39.999997361478 + Numeric. integr. density = 39.999997324166 - Total iterative time = 2.2s + Total iterative time = 1.2s @@ -556,7 +644,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -264.62123905 -8.4D-01 0.10046 0.02364 0.08057 0.42022 18.9 +@ 2 -264.62123895 -8.4D-01 0.10046 0.02364 0.08057 0.42022 9.3 @@ -566,19 +654,34 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 19.0 - Time prior to 1st pass: 19.0 + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6248628469 -4.33D+02 1.19D-03 7.28D-04 9.8 + d= 0,ls=0.0,diis 2 -264.6249704681 -1.08D-04 7.38D-04 9.94D-04 9.9 + d= 0,ls=0.0,diis 3 -264.6248980696 7.24D-05 4.14D-04 1.80D-03 10.1 + d= 0,ls=0.0,diis 4 -264.6250758702 -1.78D-04 1.08D-04 1.06D-04 10.2 + d= 0,ls=0.0,diis 5 -264.6250878354 -1.20D-05 1.84D-05 1.61D-06 10.4 + d= 0,ls=0.0,diis 6 -264.6250879926 -1.57D-07 7.57D-06 2.89D-07 10.5 - Total DFT energy = -264.625088103017 - One electron energy = -695.484775345591 - Coulomb energy = 296.152108361189 - Exchange-Corr. energy = -33.203818828469 - Nuclear repulsion energy = 167.911397709855 + Total DFT energy = -264.625087992587 + One electron energy = -695.484775824881 + Coulomb energy = 296.152109095806 + Exchange-Corr. energy = -33.203818862940 + Nuclear repulsion energy = 167.911397599427 - Numeric. integr. density = 40.000004079837 + Numeric. integr. density = 40.000004004764 - Total iterative time = 2.2s + Total iterative time = 1.2s Line search: @@ -595,19 +698,35 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 21.2 - Time prior to 1st pass: 21.2 + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6295565691 -4.32D+02 2.93D-03 4.37D-03 11.0 + d= 0,ls=0.0,diis 2 -264.6303851725 -8.29D-04 1.87D-03 4.14D-03 11.1 + d= 0,ls=0.0,diis 3 -264.6295240912 8.61D-04 1.07D-03 1.29D-02 11.3 + d= 0,ls=0.0,diis 4 -264.6308462624 -1.32D-03 2.48D-04 4.27D-04 11.4 + d= 0,ls=0.0,diis 5 -264.6309005456 -5.43D-05 5.15D-05 1.44D-05 11.5 + d= 0,ls=0.0,diis 6 -264.6309020034 -1.46D-06 1.98D-05 1.99D-06 11.7 + d= 0,ls=0.0,diis 7 -264.6309022669 -2.63D-07 5.54D-06 1.28D-07 11.8 - Total DFT energy = -264.630902500839 - One electron energy = -695.105832449826 - Coulomb energy = 295.981786287164 - Exchange-Corr. energy = -33.198099656426 - Nuclear repulsion energy = 167.691243318249 + Total DFT energy = -264.630902266914 + One electron energy = -695.105848716663 + Coulomb energy = 295.981793992746 + Exchange-Corr. energy = -33.198099963573 + Nuclear repulsion energy = 167.691252420575 - Numeric. integr. density = 40.000014366967 + Numeric. integr. density = 40.000014327442 - Total iterative time = 2.6s + Total iterative time = 1.3s @@ -624,14 +743,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.129986 1.894660 0.258132 -0.004821 -0.026901 0.007669 + 9 H 0.129994 1.894653 0.258132 -0.004821 -0.026902 0.007669 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -264.62893000 -7.7D-03 0.15453 0.03831 0.06915 0.31034 25.0 +@ 3 -264.62892997 -7.7D-03 0.15452 0.03831 0.06914 0.31034 12.3 @@ -641,24 +760,39 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 25.0 - Time prior to 1st pass: 25.0 + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6329649789 -4.32D+02 1.15D-03 1.45D-03 12.8 + d= 0,ls=0.0,diis 2 -264.6330025773 -3.76D-05 8.62D-04 2.43D-03 12.9 + d= 0,ls=0.0,diis 3 -264.6329880405 1.45D-05 6.09D-04 2.55D-03 13.0 + d= 0,ls=0.0,diis 4 -264.6331984370 -2.10D-04 2.33D-04 4.15D-04 13.2 + d= 0,ls=0.0,diis 5 -264.6332446080 -4.62D-05 2.69D-05 2.41D-06 13.3 + d= 0,ls=0.0,diis 6 -264.6332449689 -3.61D-07 6.37D-06 2.61D-07 13.5 - Total DFT energy = -264.633245062500 - One electron energy = -694.946267141024 - Coulomb energy = 295.906099084358 - Exchange-Corr. energy = -33.197327743254 - Nuclear repulsion energy = 167.604250737420 + Total DFT energy = -264.633244968913 + One electron energy = -694.946264076505 + Coulomb energy = 295.906098363873 + Exchange-Corr. energy = -33.197327712713 + Nuclear repulsion energy = 167.604248456432 - Numeric. integr. density = 39.999998441568 + Numeric. integr. density = 39.999998402633 - Total iterative time = 2.2s + Total iterative time = 1.2s Line search: step= 1.00 grad=-1.0D-02 hess= 7.3D-03 energy= -264.631970 mode=downhill - new step= 0.71 predicted energy= -264.632595 + new step= 0.71 predicted energy= -264.632594 -------- Step 4 @@ -670,19 +804,34 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 27.2 - Time prior to 1st pass: 27.2 + Time after variat. SCF: 13.5 + Time prior to 1st pass: 13.5 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6326019284 -4.32D+02 3.31D-04 1.20D-04 14.0 + d= 0,ls=0.0,diis 2 -264.6326061666 -4.24D-06 2.42D-04 1.90D-04 14.1 + d= 0,ls=0.0,diis 3 -264.6326043988 1.77D-06 1.76D-04 2.07D-04 14.2 + d= 0,ls=0.0,diis 4 -264.6326209536 -1.66D-05 7.08D-05 3.70D-05 14.4 + d= 0,ls=0.0,diis 5 -264.6326251523 -4.20D-06 7.92D-06 2.21D-07 14.5 + d= 0,ls=0.0,diis 6 -264.6326251864 -3.42D-08 1.70D-06 1.92D-08 14.7 - Total DFT energy = -264.632625247224 - One electron energy = -694.993184302850 - Coulomb energy = 295.927649101837 - Exchange-Corr. energy = -33.197472851262 - Nuclear repulsion energy = 167.630382805050 + Total DFT energy = -264.632625186439 + One electron energy = -694.993181816786 + Coulomb energy = 295.927648499959 + Exchange-Corr. energy = -33.197472895597 + Nuclear repulsion energy = 167.630381025985 - Numeric. integr. density = 40.000003657724 + Numeric. integr. density = 40.000003617958 - Total iterative time = 2.2s + Total iterative time = 1.2s @@ -699,14 +848,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.172021 1.967005 0.294262 -0.004961 -0.025233 0.012898 + 9 H 0.172024 1.967007 0.294264 -0.004961 -0.025233 0.012898 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -264.63243776 -3.5D-03 0.03372 0.00721 0.01587 0.07235 30.6 +@ 4 -264.63243767 -3.5D-03 0.03372 0.00721 0.01587 0.07235 15.1 @@ -716,19 +865,35 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 30.6 - Time prior to 1st pass: 30.6 + Time after variat. SCF: 15.2 + Time prior to 1st pass: 15.2 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6340263867 -4.32D+02 1.78D-03 2.35D-03 15.6 + d= 0,ls=0.0,diis 2 -264.6343440755 -3.18D-04 1.27D-03 1.77D-03 15.8 + d= 0,ls=0.0,diis 3 -264.6337937123 5.50D-04 8.13D-04 7.18D-03 15.9 + d= 0,ls=0.0,diis 4 -264.6345321039 -7.38D-04 1.25D-04 1.76D-04 16.0 + d= 0,ls=0.0,diis 5 -264.6345489528 -1.68D-05 4.57D-05 8.12D-06 16.2 + d= 0,ls=0.0,diis 6 -264.6345498621 -9.09D-07 1.38D-05 6.94D-07 16.3 + d= 0,ls=0.0,diis 7 -264.6345499582 -9.60D-08 3.17D-06 3.92D-08 16.5 - Total DFT energy = -264.634550030377 - One electron energy = -694.593656643277 - Coulomb energy = 295.748456218657 - Exchange-Corr. energy = -33.191415819076 - Nuclear repulsion energy = 167.402066213319 + Total DFT energy = -264.634549958151 + One electron energy = -694.593623921439 + Coulomb energy = 295.748442134130 + Exchange-Corr. energy = -33.191415344858 + Nuclear repulsion energy = 167.402047174016 - Numeric. integr. density = 39.999982122435 + Numeric. integr. density = 39.999982081294 - Total iterative time = 2.5s + Total iterative time = 1.3s Line search: @@ -747,7 +912,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -264.634550030377 + Total DFT energy = -264.634549958151 @@ -763,14 +928,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.092511 2.141098 0.353652 -0.011351 -0.015511 0.020638 + 9 H 0.092506 2.141111 0.353657 -0.011351 -0.015510 0.020638 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -264.63428349 -1.8D-03 0.07763 0.01754 0.03488 0.17409 34.3 +@ 5 -264.63428328 -1.8D-03 0.07764 0.01755 0.03489 0.17410 16.9 @@ -780,24 +945,39 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 34.3 - Time prior to 1st pass: 34.3 + Time after variat. SCF: 16.9 + Time prior to 1st pass: 16.9 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6347436531 -4.32D+02 1.39D-04 1.38D-05 17.4 + d= 0,ls=0.0,diis 2 -264.6347439169 -2.64D-07 7.57D-05 2.48D-05 17.5 + d= 0,ls=0.0,diis 3 -264.6347451898 -1.27D-06 6.02D-05 1.37D-05 17.7 + d= 0,ls=0.0,diis 4 -264.6347455524 -3.63D-07 3.29D-05 8.28D-06 17.8 + d= 0,ls=0.0,diis 5 -264.6347465646 -1.01D-06 4.09D-06 3.90D-08 18.0 + d= 0,ls=0.0,diis 6 -264.6347465721 -7.42D-09 6.90D-07 2.36D-09 18.1 - Total DFT energy = -264.634746748328 - One electron energy = -694.603474202917 - Coulomb energy = 295.752334260740 - Exchange-Corr. energy = -33.191865901989 - Nuclear repulsion energy = 167.408259095837 + Total DFT energy = -264.634746572056 + One electron energy = -694.603505384875 + Coulomb energy = 295.752348664368 + Exchange-Corr. energy = -33.191866414098 + Nuclear repulsion energy = 167.408276562549 - Numeric. integr. density = 39.999981588873 + Numeric. integr. density = 39.999981550673 - Total iterative time = 2.2s + Total iterative time = 1.2s Line search: step= 1.00 grad=-7.1D-04 hess= 2.5D-04 energy= -264.634746 mode=downhill - new step= 1.44 predicted energy= -264.634793 + new step= 1.43 predicted energy= -264.634793 -------- Step 6 @@ -809,19 +989,33 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 36.6 - Time prior to 1st pass: 36.6 + Time after variat. SCF: 18.1 + Time prior to 1st pass: 18.1 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6348320535 -4.32D+02 6.01D-05 2.60D-06 18.6 + d= 0,ls=0.0,diis 2 -264.6348321054 -5.18D-08 3.32D-05 4.68D-06 18.7 + d= 0,ls=0.0,diis 3 -264.6348323198 -2.14D-07 2.67D-05 2.81D-06 18.9 + d= 0,ls=0.0,diis 4 -264.6348324168 -9.70D-08 1.42D-05 1.49D-06 19.0 + d= 0,ls=0.0,diis 5 -264.6348326018 -1.85D-07 1.76D-06 7.71D-09 19.1 - Total DFT energy = -264.634832974233 - One electron energy = -694.607316192510 - Coulomb energy = 295.753533133059 - Exchange-Corr. energy = -33.192022300608 - Nuclear repulsion energy = 167.410972385826 + Total DFT energy = -264.634832601813 + One electron energy = -694.607368174387 + Coulomb energy = 295.753557479860 + Exchange-Corr. energy = -33.192022962354 + Nuclear repulsion energy = 167.411001055068 - Numeric. integr. density = 39.999981351684 + Numeric. integr. density = 39.999981315994 - Total iterative time = 1.9s + Total iterative time = 1.0s @@ -838,14 +1032,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.098843 2.145597 0.346907 -0.011495 -0.015901 0.020871 + 9 H 0.098852 2.145569 0.346904 -0.011494 -0.015903 0.020870 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -264.63479331 -5.1D-04 0.00540 0.00106 0.00179 0.00674 39.6 +@ 6 -264.63479302 -5.1D-04 0.00541 0.00106 0.00179 0.00675 19.6 @@ -855,19 +1049,34 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 39.6 - Time prior to 1st pass: 39.6 + Time after variat. SCF: 19.6 + Time prior to 1st pass: 19.6 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6350520927 -4.32D+02 5.81D-04 3.12D-04 20.1 + d= 0,ls=0.0,diis 2 -264.6350904662 -3.84D-05 4.13D-04 2.29D-04 20.2 + d= 0,ls=0.0,diis 3 -264.6350288152 6.17D-05 2.93D-04 8.40D-04 20.4 + d= 0,ls=0.0,diis 4 -264.6351113516 -8.25D-05 6.41D-05 3.66D-05 20.5 + d= 0,ls=0.0,diis 5 -264.6351148313 -3.48D-06 1.64D-05 1.02D-06 20.6 + d= 0,ls=0.0,diis 6 -264.6351149575 -1.26D-07 4.08D-06 6.93D-08 20.8 - Total DFT energy = -264.635115149641 - One electron energy = -694.462046250845 - Coulomb energy = 295.688001457746 - Exchange-Corr. energy = -33.190003876778 - Nuclear repulsion energy = 167.328933520235 + Total DFT energy = -264.635114957507 + One electron energy = -694.462155880519 + Coulomb energy = 295.688051527902 + Exchange-Corr. energy = -33.190005495997 + Nuclear repulsion energy = 167.328994891107 - Numeric. integr. density = 39.999974220140 + Numeric. integr. density = 39.999974189653 - Total iterative time = 2.2s + Total iterative time = 1.2s Line search: @@ -884,19 +1093,33 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 41.9 - Time prior to 1st pass: 41.9 + Time after variat. SCF: 20.8 + Time prior to 1st pass: 20.8 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6351057527 -4.32D+02 2.55D-04 6.13D-05 21.3 + d= 0,ls=0.0,diis 2 -264.6351139219 -8.17D-06 1.78D-04 3.72D-05 21.4 + d= 0,ls=0.0,diis 3 -264.6351009910 1.29D-05 1.29D-04 1.65D-04 21.5 + d= 0,ls=0.0,diis 4 -264.6351172887 -1.63D-05 2.75D-05 6.61D-06 21.7 + d= 0,ls=0.0,diis 5 -264.6351179150 -6.26D-07 7.13D-06 2.05D-07 21.8 - Total DFT energy = -264.635118016512 - One electron energy = -694.396410108347 - Coulomb energy = 295.659458904049 - Exchange-Corr. energy = -33.189153571743 - Nuclear repulsion energy = 167.290986759530 + Total DFT energy = -264.635117914963 + One electron energy = -694.396396449004 + Coulomb energy = 295.659454631149 + Exchange-Corr. energy = -33.189153593752 + Nuclear repulsion energy = 167.290977496643 - Numeric. integr. density = 39.999972550912 + Numeric. integr. density = 39.999972512442 - Total iterative time = 1.9s + Total iterative time = 1.0s @@ -913,14 +1136,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.057862 2.246264 0.368332 -0.015307 -0.010382 0.024975 + 9 H 0.057859 2.246273 0.368333 -0.015307 -0.010382 0.024975 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -264.63511578 -3.2D-04 0.01971 0.00425 0.01928 0.10067 44.9 +@ 7 -264.63511568 -3.2D-04 0.01970 0.00425 0.01929 0.10070 22.3 @@ -930,19 +1153,32 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 44.9 - Time prior to 1st pass: 44.9 + Time after variat. SCF: 22.3 + Time prior to 1st pass: 22.3 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6351912847 -4.32D+02 6.10D-05 2.79D-06 22.8 + d= 0,ls=0.0,diis 2 -264.6351917884 -5.04D-07 2.95D-05 8.83D-07 22.9 + d= 0,ls=0.0,diis 3 -264.6351916412 1.47D-07 1.64D-05 2.20D-06 23.0 + d= 0,ls=0.0,diis 4 -264.6351918974 -2.56D-07 5.35D-06 1.39D-07 23.2 - Total DFT energy = -264.635191985578 - One electron energy = -694.409744759909 - Coulomb energy = 295.664146483103 - Exchange-Corr. energy = -33.189324932555 - Nuclear repulsion energy = 167.299731223782 + Total DFT energy = -264.635191897357 + One electron energy = -694.409744189726 + Coulomb energy = 295.664147498572 + Exchange-Corr. energy = -33.189325110465 + Nuclear repulsion energy = 167.299729904262 - Numeric. integr. density = 39.999972647393 + Numeric. integr. density = 39.999972612673 - Total iterative time = 1.6s + Total iterative time = 0.9s Line search: @@ -961,7 +1197,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -264.635191985578 + Total DFT energy = -264.635191897357 @@ -977,15 +1213,15 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.056974 2.242003 0.362987 -0.015349 -0.010749 0.024643 + 9 H 0.056974 2.242005 0.362987 -0.015349 -0.010749 0.024643 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -264.63514704 -3.1D-05 0.00104 0.00022 0.00120 0.00534 47.7 - ok ok +@ 8 -264.63514693 -3.1D-05 0.00103 0.00022 0.00120 0.00535 23.7 + ok NWChem DFT Module @@ -994,19 +1230,33 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 47.7 - Time prior to 1st pass: 47.7 + Time after variat. SCF: 23.7 + Time prior to 1st pass: 23.7 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6352017902 -4.32D+02 7.45D-05 4.50D-06 24.1 + d= 0,ls=0.0,diis 2 -264.6352024914 -7.01D-07 5.20D-05 4.07D-06 24.3 + d= 0,ls=0.0,diis 3 -264.6352016336 8.58D-07 3.57D-05 1.25D-05 24.4 + d= 0,ls=0.0,diis 4 -264.6352028833 -1.25D-06 7.13D-06 4.04D-07 24.5 + d= 0,ls=0.0,diis 5 -264.6352029226 -3.94D-08 1.60D-06 1.18D-08 24.7 - Total DFT energy = -264.635203033244 - One electron energy = -694.396298534190 - Coulomb energy = 295.658598788023 - Exchange-Corr. energy = -33.189208152519 - Nuclear repulsion energy = 167.291704865442 + Total DFT energy = -264.635202922639 + One electron energy = -694.396301590150 + Coulomb energy = 295.658601038543 + Exchange-Corr. energy = -33.189208289099 + Nuclear repulsion energy = 167.291705918067 - Numeric. integr. density = 39.999972327427 + Numeric. integr. density = 39.999972292335 - Total iterative time = 1.9s + Total iterative time = 1.0s Line search: @@ -1023,19 +1273,32 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 49.6 - Time prior to 1st pass: 49.6 + Time after variat. SCF: 24.7 + Time prior to 1st pass: 24.7 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6352060114 -4.32D+02 4.17D-05 1.43D-06 25.2 + d= 0,ls=0.0,diis 2 -264.6352062746 -2.63D-07 2.65D-05 9.29D-07 25.3 + d= 0,ls=0.0,diis 3 -264.6352059984 2.76D-07 1.96D-05 3.69D-06 25.4 + d= 0,ls=0.0,diis 4 -264.6352063543 -3.56D-07 4.91D-06 1.72D-07 25.6 - Total DFT energy = -264.635206473358 - One electron energy = -694.387439822847 - Coulomb energy = 295.654112115195 - Exchange-Corr. energy = -33.189013281340 - Nuclear repulsion energy = 167.287134515634 + Total DFT energy = -264.635206354321 + One electron energy = -694.387439111997 + Coulomb energy = 295.654112574628 + Exchange-Corr. energy = -33.189013328677 + Nuclear repulsion energy = 167.287133511725 - Numeric. integr. density = 39.999972177346 + Numeric. integr. density = 39.999972138478 - Total iterative time = 1.6s + Total iterative time = 0.9s @@ -1052,14 +1315,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.046083 2.254006 0.360539 -0.016110 -0.010112 0.024851 + 9 H 0.046083 2.254007 0.360540 -0.016110 -0.010112 0.024851 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -264.63515348 -6.4D-06 0.00088 0.00023 0.00285 0.01200 52.3 +@ 9 -264.63515337 -6.4D-06 0.00088 0.00023 0.00285 0.01200 26.1 ok @@ -1069,24 +1332,35 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 52.3 - Time prior to 1st pass: 52.3 + Time after variat. SCF: 26.1 + Time prior to 1st pass: 26.1 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6352053744 -4.32D+02 2.04D-05 3.62D-07 26.5 + d= 0,ls=0.0,diis 2 -264.6352054642 -8.99D-08 8.72D-06 1.03D-07 26.7 - Total DFT energy = -264.635205579312 - One electron energy = -694.390645872032 - Coulomb energy = 295.655588405274 - Exchange-Corr. energy = -33.189062276105 - Nuclear repulsion energy = 167.288914163550 + Total DFT energy = -264.635205464240 + One electron energy = -694.390645722668 + Coulomb energy = 295.655589112451 + Exchange-Corr. energy = -33.189062350979 + Nuclear repulsion energy = 167.288913496956 - Numeric. integr. density = 39.999972192953 + Numeric. integr. density = 39.999972154420 - Total iterative time = 0.9s + Total iterative time = 0.6s Line search: - step= 1.00 grad=-1.3D-06 hess= 2.2D-07 energy= -264.635155 mode=accept - new step= 1.00 predicted energy= -264.635155 + step= 1.00 grad=-1.3D-06 hess= 2.2D-07 energy= -264.635154 mode=accept + new step= 1.00 predicted energy= -264.635154 -------- Step 10 @@ -1100,7 +1374,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -264.635205579312 + Total DFT energy = -264.635205464240 @@ -1116,14 +1390,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.043928 2.252679 0.358627 -0.016180 -0.010175 0.024686 + 9 H 0.043926 2.252680 0.358626 -0.016181 -0.010175 0.024686 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -264.63515456 -1.1D-06 0.00052 0.00013 0.00055 0.00216 54.4 +@ 10 -264.63515445 -1.1D-06 0.00052 0.00013 0.00055 0.00216 27.1 ok ok @@ -1133,23 +1407,35 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 54.4 - Time prior to 1st pass: 54.4 + Time after variat. SCF: 27.1 + Time prior to 1st pass: 27.1 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6352028008 -4.32D+02 4.51D-05 1.72D-06 27.6 + d= 0,ls=0.0,diis 2 -264.6352028699 -6.91D-08 2.51D-05 2.99D-06 27.7 + d= 0,ls=0.0,diis 3 -264.6352031248 -2.55D-07 8.42D-06 6.08D-07 27.9 - Total DFT energy = -264.635203235020 - One electron energy = -694.398873504647 - Coulomb energy = 295.660375755004 - Exchange-Corr. energy = -33.189363203031 - Nuclear repulsion energy = 167.292657717655 + Total DFT energy = -264.635203124801 + One electron energy = -694.398876150174 + Coulomb energy = 295.660379085920 + Exchange-Corr. energy = -33.189363456108 + Nuclear repulsion energy = 167.292657395561 - Numeric. integr. density = 39.999972252016 + Numeric. integr. density = 39.999972215483 - Total iterative time = 1.2s + Total iterative time = 0.7s Line search: - step= 1.00 grad=-1.6D-06 hess= 8.8D-07 energy= -264.635155 mode=accept + step= 1.00 grad=-1.6D-06 hess= 8.7D-07 energy= -264.635155 mode=accept new step= 1.00 predicted energy= -264.635155 -------- @@ -1164,7 +1450,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -264.635203235020 + Total DFT energy = -264.635203124801 @@ -1187,7 +1473,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -264.63515525 -6.9D-07 0.00009 0.00002 0.00103 0.00373 56.8 +@ 11 -264.63515514 -6.9D-07 0.00009 0.00002 0.00103 0.00373 28.4 ok ok ok @@ -1197,19 +1483,30 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 56.8 - Time prior to 1st pass: 56.8 + Time after variat. SCF: 28.4 + Time prior to 1st pass: 28.4 + Local filesystem for scratch_dir + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 22.18 22183196 + Stack Space remaining (MW): 26.21 26213796 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -264.6352035728 -4.32D+02 2.66D-06 5.74D-09 28.8 + d= 0,ls=0.0,diis 2 -264.6352035717 1.06D-09 1.85D-06 1.75D-08 29.0 - Total DFT energy = -264.635203683732 - One electron energy = -694.397276510870 - Coulomb energy = 295.658831078429 - Exchange-Corr. energy = -33.189201991367 - Nuclear repulsion energy = 167.292443740076 + Total DFT energy = -264.635203571743 + One electron energy = -694.397296315147 + Coulomb energy = 295.658853330266 + Exchange-Corr. energy = -33.189203652889 + Nuclear repulsion energy = 167.292443066028 - Numeric. integr. density = 39.999972249077 + Numeric. integr. density = 39.999972210509 - Total iterative time = 0.9s + Total iterative time = 0.6s Line search: @@ -1228,7 +1525,7 @@ task dft optimize The DFT is already converged - Total DFT energy = -264.635203683732 + Total DFT energy = -264.635203571743 @@ -1244,14 +1541,14 @@ task dft optimize 6 H 0.523454 -3.325918 2.067360 0.000000 0.000000 0.000000 7 H -2.314914 -3.182299 0.183303 0.000000 0.000000 0.000000 8 C -1.757445 -0.037795 2.677742 0.000000 0.000000 0.000000 - 9 H 0.040301 2.250020 0.355194 -0.016301 -0.010316 0.024394 + 9 H 0.040301 2.250021 0.355194 -0.016301 -0.010316 0.024394 10 H -3.692525 0.572587 2.511446 0.000000 0.000000 0.000000 11 H -0.837149 0.394953 4.440856 0.000000 0.000000 0.000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -264.63515532 -6.7D-08 0.00000 0.00000 0.00004 0.00018 58.9 +@ 12 -264.63515521 -6.6D-08 0.00000 0.00000 0.00004 0.00018 29.4 ok ok ok ok @@ -1262,7 +1559,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -264.63515532 -6.7D-08 0.00000 0.00000 0.00004 0.00018 58.9 +@ 12 -264.63515521 -6.6D-08 0.00000 0.00000 0.00004 0.00018 29.4 ok ok ok ok @@ -1282,7 +1579,7 @@ task dft optimize 6 H 1.0000 0.27700000 -1.76000000 1.09400000 7 H 1.0000 -1.22500000 -1.68400000 0.09700000 8 C 6.0000 -0.93000000 -0.02000000 1.41700000 - 9 H 1.0000 0.02132658 1.19065950 0.18796070 + 9 H 1.0000 0.02132646 1.19065980 0.18796075 10 H 1.0000 -1.95400000 0.30300000 1.32900000 11 H 1.0000 -0.44300000 0.20900000 2.35000000 @@ -1294,13 +1591,13 @@ task dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 167.2924437401 + Effective nuclear repulsion energy (a.u.) 167.2924430660 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 10.5622957054 4.3646235841 -14.0086130234 + 10.5622954705 4.3646241563 -14.0086129240 NWChem Constraints Module ------------------------- @@ -1317,34 +1614,17 @@ task dft optimize spring energy : 0.000 spring forces : -0.016 -0.010 0.024 - Total energy with constraints : -264.635155 - Energy contribution from constraints : 0.000048 - Total energy without constraints : -264.635204 + Total energy with constraints : -264.635155207448 + Energy contribution from constraints : 0.000048364295 + Total energy without constraints : -264.635203571743 -------------------------------------- - Task times cpu: 58.7s wall: 58.9s - - - NWChem Input Module - ------------------- - - + Task times cpu: 29.3s wall: 29.3s Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2330 2330 1.02e+06 6734 6.40e+05 0 0 3.20e+04 -number of processes/call -1.89e+12 3.86e+13 -1.73e+12 0.00e+00 0.00e+00 -bytes total: 3.52e+08 4.24e+07 1.73e+08 0.00e+00 0.00e+00 2.56e+05 -bytes remote: 2.43e+06 8.84e+05 3.00e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 935712 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1353,11 +1633,17 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 28 51 + maximum number of blocks 27 51 current total bytes 0 0 - maximum total bytes 54531440 22513704 - maximum total K-bytes 54532 22514 - maximum total M-bytes 55 23 + maximum total bytes 32249520 22513704 + maximum total K-bytes 32250 22514 + maximum total M-bytes 33 23 + + + NWChem Input Module + ------------------- + + CITATION @@ -1365,40 +1651,53 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Aggregate GFloating-point ops: 61.94 - Aggregate GFLOPS (Real_time): 1.051 - Aggregate GFLOPS (Proc_time): 1.055 - Average GFLOPS: 0.5257 - Max GFLOPS: 0.7464 - Min GFLOPS: 0.3049 + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma, + M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, + M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 58.7s wall: 58.9s + Total times cpu: 29.4s wall: 29.4s