From e12e70b85e8d82f0c13a9ca5e27c11e32b436abf Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 12 Jan 2012 00:48:06 +0000 Subject: [PATCH] 6.1 update --- QA/tests/etf_hcons/etf_hcons.out | 1358 ++++++++++++++---------------- 1 file changed, 648 insertions(+), 710 deletions(-) diff --git a/QA/tests/etf_hcons/etf_hcons.out b/QA/tests/etf_hcons/etf_hcons.out index 6e83f15c95..0df298b5eb 100644 --- a/QA/tests/etf_hcons/etf_hcons.out +++ b/QA/tests/etf_hcons/etf_hcons.out @@ -1,12 +1,5 @@ + argument 1 = etf_hcons.nw -Processor list - -cu03n193,cu10n182 - -ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. -All connections between all procs tested: SUCCESS - argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/etf_hcons/etf_hcons.nw - ============================== echo of input deck ============================== @@ -58,26 +51,26 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -93,50 +86,46 @@ task dft optimize Job information --------------- - hostname = cu3n193 - program = /scratch/nwchem - date = Fri Oct 29 11:37:01 2010 + hostname = moser + program = /home/edo/nwchem-6.1/bin/LINUX64/nwchem + date = Wed Jan 11 16:34:32 2012 - compiled = Thu_Oct_28_07:10:53_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/etf_hcons/etf_hcons.nw + compiled = Wed_Jan_11_16:14:47_2012 + source = /home/edo/nwchem-6.1 + nwchem branch = 6.1 + input = etf_hcons.nw prefix = etf_hcons. data base = ./etf_hcons.db status = startup - nproc = 8 - time left = 1764s + nproc = 3 + time left = -1s Memory information ------------------ - heap = 104857601 doubles = 800.0 Mbytes - stack = 104857601 doubles = 800.0 Mbytes - global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) - total = 419430402 doubles = 3200.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - - library name resolved from: environment - library file name is: < - /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> - + + Summary of "ao basis" -> "" (cartesian) @@ -150,13 +139,13 @@ task dft optimize Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.93300000 0.53200000 -1.40700000 @@ -170,14 +159,14 @@ task dft optimize 9 H 1.0000 -0.22400000 0.89500000 0.83300000 10 H 1.0000 -1.95400000 0.30300000 1.32900000 11 H 1.0000 -0.44300000 0.20900000 2.35000000 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 O 15.994910 - + Effective nuclear repulsion energy (a.u.) 166.8581715926 @@ -186,8 +175,8 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 10.0986956830 3.8059081410 -12.7896654907 - - + + XYZ format geometry ------------------- 11 @@ -203,7 +192,7 @@ task dft optimize H -0.22400000 0.89500000 0.83300000 H -1.95400000 0.30300000 1.32900000 H -0.44300000 0.20900000 2.35000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -249,9 +238,9 @@ task dft optimize spring bond (i,j,k,r0) 3 9 5.000 2.540 - + Deleted DRIVER restart files - + NWChem Constraints Module ------------------------- General Information @@ -262,12 +251,13 @@ task dft optimize spring bond (i,j,k,r0) 3 9 5.000 2.540 - - + no springs found + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -291,17 +281,17 @@ task dft optimize Energy Minimization ------------------- - + Using diagonal initial Hessian -------- Step 0 -------- - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -311,26 +301,26 @@ task dft optimize 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 - + 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 - + 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 - + 4 S 1.95857000E-01 1.000000 - + 5 P 1.95857000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -338,17 +328,17 @@ task dft optimize 1 S 3.22037000E+02 0.059239 1 S 4.84308000E+01 0.351500 1 S 1.04206000E+01 0.707658 - + 2 S 7.40294000E+00 -0.404453 2 S 1.57620000E+00 1.221560 - + 3 P 7.40294000E+00 0.244586 3 P 1.57620000E+00 0.853955 - + 4 S 3.73684000E-01 1.000000 - + 5 P 3.73684000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -361,19 +351,19 @@ task dft optimize Caching 1-el integrals - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 - Total DFT energy = -264.644925971385 - One electron energy = -693.811470606283 - Coulomb energy = 295.524467893863 - Exchange-Corr. energy = -33.216094851528 + Total DFT energy = -264.644925976748 + One electron energy = -693.811470622247 + Coulomb energy = 295.524467910439 + Exchange-Corr. energy = -33.216094857504 Nuclear repulsion energy = 166.858171592564 - Numeric. integr. density = 39.999978584410 + Numeric. integr. density = 39.999978592370 - Total iterative time = 1.3s + Total iterative time = 1.2s @@ -393,135 +383,139 @@ task dft optimize 9 H -0.423299 1.691305 1.574142 0.029769 0.028064 -0.000336 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 @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -254.93466553 0.0D+00 11.36754 2.42176 0.00000 0.00000 4.0 - ok ok - - Restricting large step in mode 1 eval= 5.0D-01 step= 1.3D+01 new= 3.0D-01 - Restricting large step in mode 2 eval= 5.0D-01 step= 9.9D+00 new= 3.0D-01 - Restricting large step in mode 3 eval= 5.0D-01 step=-2.3D+01 new=-3.0D-01 +@ 0 -254.93466553 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 overall step due to large component. alpha= 0.76 + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 3.0 - Time prior to 1st pass: 3.0 + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Total DFT energy = -264.625831096216 - One electron energy = -693.352891292313 - Coulomb energy = 295.257654265993 - Exchange-Corr. energy = -33.174202658467 - Nuclear repulsion energy = 166.643608588571 + Total DFT energy = -264.638065609131 + One electron energy = -694.215189294150 + Coulomb energy = 295.692711345072 + Exchange-Corr. energy = -33.203509075997 + Nuclear repulsion energy = 167.087921415944 - Numeric. integr. density = 39.999993372375 + Numeric. integr. density = 39.999996621109 - Total iterative time = 1.1s + Total iterative time = 1.0s Line search: - step= 1.00 grad=-6.8D+00 hess= 1.2D+00 energy= -260.486545 mode=downhill - new step= 2.75 predicted energy= -264.257318 + step= 0.76 grad=-5.6D+00 hess= 9.7D-01 energy= -258.608063 mode=downhill + new step= 2.87 predicted energy= -262.905482 -------- Step 1 -------- - + NWChem DFT Module ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 + Total DFT energy = -264.609308807065 + One electron energy = -695.704548196103 + Coulomb energy = 296.328300357808 + Exchange-Corr. energy = -33.200846659931 + Nuclear repulsion energy = 167.967785691161 + + Numeric. integr. density = 40.000002278630 + + Total iterative time = 1.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 + 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 + 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 + 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 + 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 + 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 0.430734 1.226609 0.445200 0.021586 -0.022822 -0.001577 + 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 + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -263.78017102 -8.8D+00 2.87212 0.71002 0.25936 1.12894 5.5 + + + 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 + + NWChem DFT Module + ----------------- + + Caching 1-el integrals Time after variat. SCF: 4.1 Time prior to 1st pass: 4.1 - Total DFT energy = -264.623793231049 - One electron energy = -693.477635893178 - Coulomb energy = 295.259693766623 - Exchange-Corr. energy = -33.171816410051 - Nuclear repulsion energy = 166.765965305557 + Total DFT energy = -264.617587579752 + One electron energy = -695.613149623193 + Coulomb energy = 296.230306244522 + Exchange-Corr. energy = -33.202177243026 + Nuclear repulsion energy = 167.967433041945 - Numeric. integr. density = 40.000010036066 - - Total iterative time = 1.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 - 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 - 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 - 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 - 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 - 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 0.400838 2.515442 0.750005 -0.002049 0.006377 0.051702 - 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 - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -264.57601823 -9.6D+00 0.93539 0.17824 0.24849 0.82414 7.2 - - - Restricting large step in mode 1 eval= 4.4D-01 step=-4.7D-01 new=-3.0D-01 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 - - - Total DFT energy = -264.634735708201 - One electron energy = -694.223908411254 - Coulomb energy = 295.580421842581 - Exchange-Corr. energy = -33.188581062372 - Nuclear repulsion energy = 167.197331922843 - - Numeric. integr. density = 39.999997974842 + Numeric. integr. density = 39.999994079545 Total iterative time = 0.9s Line search: - step= 1.00 grad=-1.7D-01 hess= 1.2D-01 energy= -264.625119 mode=downhill - new step= 0.71 predicted energy= -264.635218 + step= 0.64 grad=-1.9D+00 hess= 1.0D+00 energy= -264.542735 mode=downhill + new step= 0.89 predicted energy= -264.610710 -------- Step 2 -------- - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 6.6 - Time prior to 1st pass: 6.6 + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Total DFT energy = -264.632194610645 - One electron energy = -694.009490136381 - Coulomb energy = 295.488037438104 - Exchange-Corr. energy = -33.183704984817 - Nuclear repulsion energy = 167.072963072450 + Total DFT energy = -264.621875866993 + One electron energy = -695.604941847700 + Coulomb energy = 296.207008057282 + Exchange-Corr. energy = -33.205387702212 + Nuclear repulsion energy = 167.981445625637 - Numeric. integr. density = 40.000012195124 + Numeric. integr. density = 39.999997406613 Total iterative time = 0.8s @@ -540,61 +534,134 @@ 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 0.338253 2.393104 0.572168 -0.005964 -0.004238 0.043521 + 9 H 0.440329 1.646827 0.251476 0.011022 -0.036546 0.002822 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 ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -264.63202874 -5.6D-02 0.01749 0.00383 0.03912 0.17784 9.9 +@ 2 -264.62123900 -8.4D-01 0.10046 0.02364 0.08057 0.42022 7.7 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Total DFT energy = -264.632529691043 - One electron energy = -694.037110261199 - Coulomb energy = 295.500308888993 - Exchange-Corr. energy = -33.184101029709 - Nuclear repulsion energy = 167.088372710872 + Total DFT energy = -264.625088040116 + One electron energy = -695.484775042564 + Coulomb energy = 296.152108741123 + Exchange-Corr. energy = -33.203818886632 + Nuclear repulsion energy = 167.911397147957 - Numeric. integr. density = 40.000009163955 + Numeric. integr. density = 40.000004079315 - Total iterative time = 0.7s + Total iterative time = 0.8s Line search: - step= 1.00 grad=-3.9D-04 hess= 1.1D-05 energy= -264.632406 mode=restrict - new step= 4.00 predicted energy= -264.633410 + step= 1.00 grad=-4.1D-03 hess= 5.7D-04 energy= -264.624809 mode=downhill + new step= 3.62 predicted energy= -264.628729 -------- Step 3 -------- - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 8.6 - Time prior to 1st pass: 8.6 + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 - Total DFT energy = -264.633357099979 - One electron energy = -694.114848442882 - Coulomb energy = 295.534561425510 - Exchange-Corr. energy = -33.185050896277 - Nuclear repulsion energy = 167.131980813669 + Total DFT energy = -264.630902283705 + One electron energy = -695.105853927676 + Coulomb energy = 295.981796297905 + Exchange-Corr. energy = -33.198100114618 + Nuclear repulsion energy = 167.691255460684 - Numeric. integr. density = 39.999998220101 + Numeric. integr. density = 40.000014427287 + + Total iterative time = 0.9s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 + 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 + 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 + 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 + 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 + 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 0.129997 1.894651 0.258132 -0.004820 -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 -264.62893011 -7.7D-03 0.15452 0.03831 0.06914 0.31033 9.9 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + + + Total DFT energy = -264.633245048733 + One electron energy = -694.946260676766 + Coulomb energy = 295.906096843672 + Exchange-Corr. energy = -33.197327709624 + Nuclear repulsion energy = 167.604246493985 + + Numeric. integr. density = 39.999998502038 + + Total iterative time = 0.8s + + + Line search: + step= 1.00 grad=-1.0D-02 hess= 7.3D-03 energy= -264.631970 mode=downhill + new step= 0.71 predicted energy= -264.632594 + + -------- + Step 4 + -------- + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 + + + Total DFT energy = -264.632625244407 + One electron energy = -694.993179696327 + Coulomb energy = 295.927647513860 + Exchange-Corr. energy = -33.197472908245 + Nuclear repulsion energy = 167.630379846305 + + Numeric. integr. density = 40.000003685610 Total iterative time = 0.8s @@ -613,199 +680,126 @@ 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 0.259755 2.351059 0.525164 -0.008301 -0.005630 0.038586 + 9 H 0.172024 1.967008 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 ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -264.63335054 -1.3D-03 0.02884 0.00507 0.01753 0.07850 12.2 +@ 4 -264.63243771 -3.5D-03 0.03372 0.00721 0.01587 0.07236 12.0 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 9.8 - Time prior to 1st pass: 9.8 + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 - Total DFT energy = -264.634471598624 - One electron energy = -694.352518072089 - Coulomb energy = 295.641266196418 - Exchange-Corr. energy = -33.187627780593 - Nuclear repulsion energy = 167.264408057641 + Total DFT energy = -264.634550036560 + One electron energy = -694.593609112657 + Coulomb energy = 295.748435518791 + Exchange-Corr. energy = -33.191415167488 + Nuclear repulsion energy = 167.402038724794 - Numeric. integr. density = 39.999973009791 + Numeric. integr. density = 39.999982182442 Total iterative time = 0.9s Line search: - step= 1.00 grad=-2.9D-03 hess= 3.6D-03 energy= -264.632572 mode=bracket - new step= 0.39 predicted energy= -264.633911 - - -------- - Step 4 - -------- - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 10.7 - Time prior to 1st pass: 10.7 - - - Total DFT energy = -264.634188803473 - One electron energy = -694.218686302441 - Coulomb energy = 295.581098036437 - Exchange-Corr. energy = -33.186404783039 - Nuclear repulsion energy = 167.189804245571 - - Numeric. integr. density = 39.999983307469 - - Total iterative time = 0.8s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 - 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 - 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 - 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 - 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 - 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 0.182067 2.308579 0.474069 -0.010684 -0.007163 0.033473 - 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 -264.63411631 -7.7D-04 0.06504 0.01279 0.01780 0.07769 14.7 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 11.9 - Time prior to 1st pass: 11.9 - - - Total DFT energy = -264.634693476067 - One electron energy = -694.302115617703 - Coulomb energy = 295.617403037078 - Exchange-Corr. energy = -33.187533840954 - Nuclear repulsion energy = 167.237552945512 - - Numeric. integr. density = 39.999975658367 - - Total iterative time = 0.8s - - - Line search: - step= 1.00 grad=-7.1D-04 hess= 2.0D-04 energy= -264.634623 mode=downhill - new step= 1.74 predicted energy= -264.634734 + step= 1.00 grad=-3.6D-03 hess= 1.7D-03 energy= -264.634283 mode=accept + new step= 1.00 predicted energy= -264.634283 -------- Step 5 -------- - + NWChem DFT Module ----------------- + + + + The DFT is already converged + + Total DFT energy = -264.634550036560 + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 + 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 + 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 + 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 + 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 + 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 0.092502 2.141118 0.353659 -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 -264.63428331 -1.8D-03 0.07765 0.01755 0.03489 0.17411 13.4 + + + + NWChem DFT Module + ----------------- + + Caching 1-el integrals - Time after variat. SCF: 12.8 - Time prior to 1st pass: 12.8 + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 - Total DFT energy = -264.634861535641 - One electron energy = -694.359543489581 - Coulomb energy = 295.642901693306 - Exchange-Corr. energy = -33.188280596763 - Nuclear repulsion energy = 167.270060857398 + Total DFT energy = -264.634746604129 + One electron energy = -694.603517734035 + Coulomb energy = 295.752354151214 + Exchange-Corr. energy = -33.191866652659 + Nuclear repulsion energy = 167.408283631350 - Numeric. integr. density = 39.999973159462 + Numeric. integr. density = 39.999981651602 Total iterative time = 0.8s - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 - 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 - 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 - 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 - 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 - 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 0.087030 2.252845 0.397285 -0.013853 -0.009717 0.026679 - 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 -264.63472421 -6.1D-04 0.06852 0.01461 0.02338 0.09504 17.1 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 14.0 - Time prior to 1st pass: 14.0 - - - Total DFT energy = -264.635151522509 - One electron energy = -694.382186743567 - Coulomb energy = 295.652423479005 - Exchange-Corr. energy = -33.189008575365 - Nuclear repulsion energy = 167.283620317417 - - Numeric. integr. density = 39.999972986653 - - Total iterative time = 0.7s - - Line search: - step= 1.00 grad=-7.6D-04 hess= 4.0D-04 energy= -264.635081 mode=accept - new step= 1.00 predicted energy= -264.635081 + step= 1.00 grad=-7.1D-04 hess= 2.5D-04 energy= -264.634746 mode=downhill + new step= 1.43 predicted energy= -264.634793 -------- Step 6 -------- - + NWChem DFT Module ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 + Total DFT energy = -264.634832547528 + One electron energy = -694.607389282302 + Coulomb energy = 295.753567166236 + Exchange-Corr. energy = -33.192023260414 + Nuclear repulsion energy = 167.411012828952 - The DFT is already converged + Numeric. integr. density = 39.999981417062 + + Total iterative time = 0.7s - Total DFT energy = -264.635151522509 @@ -821,138 +815,200 @@ 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 0.090604 2.252372 0.388088 -0.014005 -0.010282 0.026586 + 9 H 0.098856 2.145558 0.346902 -0.011493 -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 -264.63508144 -3.6D-04 0.00488 0.00109 0.00172 0.00920 18.6 +@ 6 -264.63479300 -5.1D-04 0.00542 0.00106 0.00179 0.00676 15.4 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 15.2 - Time prior to 1st pass: 15.2 + Time after variat. SCF: 13.4 + Time prior to 1st pass: 13.4 - Total DFT energy = -264.635175706302 - One electron energy = -694.410041715003 - Coulomb energy = 295.664503090222 - Exchange-Corr. energy = -33.189329649725 - Nuclear repulsion energy = 167.299692568204 + Total DFT energy = -264.635114974685 + One electron energy = -694.462201971969 + Coulomb energy = 295.688072348124 + Exchange-Corr. energy = -33.190006207128 + Nuclear repulsion energy = 167.329020856287 - Numeric. integr. density = 39.999972787915 + Numeric. integr. density = 39.999974290763 + + Total iterative time = 0.8s + + + Line search: + step= 1.00 grad=-4.6D-04 hess= 1.6D-04 energy= -264.635098 mode=downhill + new step= 1.46 predicted energy= -264.635131 + + -------- + Step 7 + -------- + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 14.2 + Time prior to 1st pass: 14.2 + + + Total DFT energy = -264.635117974954 + One electron energy = -694.396394536274 + Coulomb energy = 295.659454239631 + Exchange-Corr. energy = -33.189153683055 + Nuclear repulsion energy = 167.290976004744 + + Numeric. integr. density = 39.999972614421 + + Total iterative time = 0.7s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 + 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 + 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 + 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 + 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 + 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 0.057859 2.246274 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 -264.63511574 -3.2D-04 0.01970 0.00425 0.01929 0.10072 17.4 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 15.3 + Time prior to 1st pass: 15.3 + + + Total DFT energy = -264.635191958417 + One electron energy = -694.409742190836 + Coulomb energy = 295.664146534138 + Exchange-Corr. energy = -33.189325145162 + Nuclear repulsion energy = 167.299728843444 + + Numeric. integr. density = 39.999972714134 + + Total iterative time = 0.6s + + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.9D-05 energy= -264.635147 mode=accept + new step= 1.00 predicted energy= -264.635147 + + -------- + Step 8 + -------- + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -264.635191958417 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 + 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 + 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 + 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 + 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 + 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 2.242006 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 -264.63514699 -3.1D-05 0.00103 0.00022 0.00120 0.00535 18.5 + ok + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 + + + Total DFT energy = -264.635202975144 + One electron energy = -694.396301531190 + Coulomb energy = 295.658601009190 + Exchange-Corr. energy = -33.189208341303 + Nuclear repulsion energy = 167.291705888160 + + Numeric. integr. density = 39.999972392597 Total iterative time = 0.7s Line search: - step= 1.00 grad=-7.7D-05 hess= 2.4D-05 energy= -264.635135 mode=downhill - new step= 1.62 predicted energy= -264.635144 + step= 1.00 grad=-8.2D-06 hess= 2.6D-06 energy= -264.635153 mode=downhill + new step= 1.57 predicted energy= -264.635153 -------- - Step 7 + Step 9 -------- - + NWChem DFT Module ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 15.9 - Time prior to 1st pass: 15.9 - - - Total DFT energy = -264.635163216164 - One electron energy = -694.427016193840 - Coulomb energy = 295.672219437740 - Exchange-Corr. energy = -33.189548718239 - Nuclear repulsion energy = 167.309182258174 - - Numeric. integr. density = 39.999973026124 - - Total iterative time = 0.7s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 - 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 - 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 - 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 - 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 - 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 0.053009 2.233511 0.357846 -0.015334 -0.011146 0.024022 - 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 -264.63514057 -5.9D-05 0.00731 0.00163 0.00902 0.03759 20.8 - - - - NWChem DFT Module - ----------------- - - + + Caching 1-el integrals Time after variat. SCF: 17.0 Time prior to 1st pass: 17.0 - Total DFT energy = -264.635189661942 - One electron energy = -694.424227027206 - Coulomb energy = 295.670541135179 - Exchange-Corr. energy = -33.189488467948 - Nuclear repulsion energy = 167.307984698033 + Total DFT energy = -264.635206422869 + One electron energy = -694.387442331778 + Coulomb energy = 295.654114245557 + Exchange-Corr. energy = -33.189013472025 + Nuclear repulsion energy = 167.287135135377 - Numeric. integr. density = 39.999972915624 + Numeric. integr. density = 39.999972269103 Total iterative time = 0.6s - Line search: - step= 1.00 grad=-9.1D-06 hess= 3.4D-06 energy= -264.635146 mode=downhill - new step= 1.33 predicted energy= -264.635147 - - -------- - Step 8 - -------- - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 17.6 - Time prior to 1st pass: 17.6 - - - Total DFT energy = -264.635198465864 - One electron energy = -694.424425186805 - Coulomb energy = 295.671250490703 - Exchange-Corr. energy = -33.189609727611 - Nuclear repulsion energy = 167.307585957849 - - Numeric. integr. density = 39.999972879664 - - Total iterative time = 0.4s - - DFT ENERGY GRADIENTS @@ -967,177 +1023,115 @@ 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 0.053352 2.236158 0.357821 -0.015416 -0.011074 0.024167 + 9 H 0.046085 2.254005 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 ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -264.63514666 -6.1D-06 0.00129 0.00030 0.00046 0.00265 22.5 - ok ok - +@ 9 -264.63515345 -6.5D-06 0.00088 0.00023 0.00285 0.01200 20.4 + ok + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 18.5 - Time prior to 1st pass: 18.5 + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 - Total DFT energy = -264.635200628754 - One electron energy = -694.424111604026 - Coulomb energy = 295.671283967476 - Exchange-Corr. energy = -33.189608275850 - Nuclear repulsion energy = 167.307235283646 + Total DFT energy = -264.635205514840 + One electron energy = -694.390645578374 + Coulomb energy = 295.655589124712 + Exchange-Corr. energy = -33.189062429008 + Nuclear repulsion energy = 167.288913367829 - Numeric. integr. density = 39.999972825111 + Numeric. integr. density = 39.999972253821 + + Total iterative time = 0.4s + + + Line search: + step= 1.00 grad=-1.3D-06 hess= 2.5D-07 energy= -264.635155 mode=accept + new step= 1.00 predicted energy= -264.635155 + + -------- + Step 10 + -------- + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -264.635205514840 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 + 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 + 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 + 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 + 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 + 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 0.043926 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 -264.63515450 -1.1D-06 0.00052 0.00013 0.00055 0.00216 21.2 + ok ok + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 18.8 + Time prior to 1st pass: 18.8 + + + Total DFT energy = -264.635203177529 + One electron energy = -694.398879883307 + Coulomb energy = 295.660383064989 + Exchange-Corr. energy = -33.189363810754 + Nuclear repulsion energy = 167.292657451542 + + Numeric. integr. density = 39.999972315380 Total iterative time = 0.5s Line search: - step= 1.00 grad=-2.5D-06 hess= 4.2D-07 energy= -264.635149 mode=accept - new step= 1.00 predicted energy= -264.635149 - - -------- - Step 9 - -------- - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -264.635200628754 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 - 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 - 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 - 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 - 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 - 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 0.049730 2.236850 0.355716 -0.015598 -0.011034 0.024049 - 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 -264.63514872 -2.1D-06 0.00123 0.00030 0.00074 0.00362 23.6 - ok ok - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 19.4 - Time prior to 1st pass: 19.4 - - - Total DFT energy = -264.635203162408 - One electron energy = -694.411350035673 - Coulomb energy = 295.664599379521 - Exchange-Corr. energy = -33.189295901933 - Nuclear repulsion energy = 167.300843395678 - - Numeric. integr. density = 39.999972508676 - - Total iterative time = 0.6s - - - Line search: - step= 1.00 grad=-7.8D-06 hess= 2.9D-06 energy= -264.635154 mode=accept - new step= 1.00 predicted energy= -264.635154 - - -------- - Step 10 - -------- - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -264.635203162408 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 - 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 - 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 - 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 - 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 - 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 0.040390 2.243068 0.352251 -0.016160 -0.010689 0.024008 - 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 -264.63515363 -4.9D-06 0.00064 0.00013 0.00204 0.00934 24.9 - ok - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 20.4 - Time prior to 1st pass: 20.4 - - - Total DFT energy = -264.635203888186 - One electron energy = -694.402260619147 - Coulomb energy = 295.660891944080 - Exchange-Corr. energy = -33.189229339762 - Nuclear repulsion energy = 167.295394126643 - - Numeric. integr. density = 39.999972311616 - - Total iterative time = 0.6s - - - Line search: - step= 1.00 grad=-1.9D-06 hess= 6.0D-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 -------- Step 11 -------- - + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -264.635203888186 + Total DFT energy = -264.635203177529 @@ -1153,115 +1147,53 @@ 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 0.038880 2.247737 0.353252 -0.016322 -0.010437 0.024205 + 9 H 0.040195 2.249838 0.355062 -0.016304 -0.010327 0.024382 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 ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -264.63515493 -1.3D-06 0.00031 0.00006 0.00087 0.00467 26.1 +@ 11 -264.63515519 -6.9D-07 0.00009 0.00002 0.00103 0.00373 22.2 ok ok ok - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 21.5 - Time prior to 1st pass: 21.5 + Time after variat. SCF: 19.6 + Time prior to 1st pass: 19.6 - Total DFT energy = -264.635203772512 - One electron energy = -694.397412620857 - Coulomb energy = 295.658827643904 - Exchange-Corr. energy = -33.189187846155 - Nuclear repulsion energy = 167.292569050596 + Total DFT energy = -264.635203622781 + One electron energy = -694.397324549641 + Coulomb energy = 295.658884496062 + Exchange-Corr. energy = -33.189206016718 + Nuclear repulsion energy = 167.292442447515 - Numeric. integr. density = 39.999972236236 - - Total iterative time = 0.6s - - - Line search: - step= 1.00 grad=-4.7D-07 hess= 2.0D-07 energy= -264.635155 mode=accept - new step= 1.00 predicted energy= -264.635155 - - -------- - Step 12 - -------- - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -264.635203772512 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 1.763114 1.005334 -2.658844 0.000000 0.000000 0.000000 - 2 H 2.738213 0.848487 -4.525894 0.000000 0.000000 0.000000 - 3 O 1.370051 3.091592 -1.634613 0.000000 0.000000 0.000000 - 4 O 1.181079 -1.292573 -1.842483 0.000000 0.000000 0.000000 - 5 C -1.056357 -2.231766 1.443751 0.000000 0.000000 0.000000 - 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 0.039797 2.249977 0.354831 -0.016323 -0.010318 0.024369 - 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 -264.63515520 -2.7D-07 0.00007 0.00001 0.00050 0.00224 27.4 - ok ok ok - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 22.6 - Time prior to 1st pass: 22.6 - - - Total DFT energy = -264.635203609248 - One electron energy = -694.397129810422 - Coulomb energy = 295.658685375879 - Exchange-Corr. energy = -33.189192164037 - Nuclear repulsion energy = 167.292432989331 - - Numeric. integr. density = 39.999972236714 + Numeric. integr. density = 39.999972309645 Total iterative time = 0.4s Line search: - step= 1.00 grad=-1.3D-08 hess= 5.8D-09 energy= -264.635155 mode=accept + step= 1.00 grad=-4.4D-09 hess=-6.1D-08 energy= -264.635155 mode=accept new step= 1.00 predicted energy= -264.635155 -------- - Step 13 + Step 12 -------- - + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -264.635203609248 + Total DFT energy = -264.635203622781 @@ -1277,14 +1209,14 @@ 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 0.040224 2.250039 0.355149 -0.016307 -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 ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -264.63515521 -7.5D-09 0.00001 0.00000 0.00009 0.00043 28.4 +@ 12 -264.63515526 -6.6D-08 0.00000 0.00000 0.00004 0.00018 23.1 ok ok ok ok @@ -1295,16 +1227,16 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -264.63515521 -7.5D-09 0.00001 0.00000 0.00009 0.00043 28.4 +@ 12 -264.63515526 -6.6D-08 0.00000 0.00000 0.00004 0.00018 23.1 ok ok ok ok - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.93300000 0.53200000 -1.40700000 @@ -1315,34 +1247,34 @@ 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 0.02128542 1.19066932 0.18793661 + 9 H 1.0000 0.02132626 1.19066008 0.18796075 10 H 1.0000 -1.95400000 0.30300000 1.32900000 11 H 1.0000 -0.44300000 0.20900000 2.35000000 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 O 15.994910 + - - Effective nuclear repulsion energy (a.u.) 167.2924329893 + Effective nuclear repulsion energy (a.u.) 167.2924424475 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 10.5622179200 4.3646421372 -14.0086585504 - - - Task times cpu: 22.2s wall: 26.6s - + 10.5622950882 4.3646246835 -14.0086129274 + + Task times cpu: 20.4s wall: 22.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1353,32 +1285,38 @@ task dft optimize ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2356 2356 1.78e+05 5026 9.58e+04 0 0 0 -number of processes/call 1.13e+00 1.94e+00 1.05e+00 0.00e+00 0.00e+00 -bytes total: 1.16e+08 2.10e+07 5.10e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 8.03e+07 9.22e+06 3.83e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 242208 bytes - +calls: 2036 2036 4.70e+05 5021 2.92e+05 0 0 0 +number of processes/call 1.00e+00 1.05e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 2.04e+08 4.28e+07 9.40e+07 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 4.09e+06 2.03e+06 3.99e+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 +heap block './etf_hcons.grinfo.0', handle 65, address 0x27059ef8: + type of elements: char + number of elements: 1024 + address of client space: 0x27059f4c + index for client space: 324442557 + total number of bytes: 1112 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 27 46 - current total bytes 0 0 - maximum total bytes 4920144 22513408 - maximum total K-bytes 4921 22514 - maximum total M-bytes 5 23 - - + current number of blocks 1 0 + maximum number of blocks 28 46 + current total bytes 1112 0 + maximum total bytes 11212840 22513408 + maximum total K-bytes 11213 22514 + maximum total M-bytes 12 23 + + CITATION -------- 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 @@ -1386,16 +1324,16 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, 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, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, @@ -1403,4 +1341,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 22.9s wall: 28.4s + Total times cpu: 20.4s wall: 23.1s