From 976609cb9a39c193f73bdd7cdae82eedc2ffbd02 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 1 Feb 2022 11:48:21 -0800 Subject: [PATCH] update --- QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out | 2159 +++++------ QA/tests/pspw_hse_h2o/pspw_hse_h2o.out | 2000 +++++----- QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out | 1768 ++++----- QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out | 4072 +++++++++++++++----- 4 files changed, 6093 insertions(+), 3906 deletions(-) diff --git a/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out b/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out index 4c589793bb..bb59a34b79 100644 --- a/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out +++ b/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out @@ -1,4 +1,5 @@ - argument 1 = ../pspw_b3lyp_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -53,7 +54,7 @@ task pspw optimize ignore - Northwest Computational Chemistry Package (NWChem) 7.0.0 + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- @@ -61,7 +62,7 @@ task pspw optimize ignore Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2019 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -86,21 +87,21 @@ task pspw optimize ignore Job information --------------- - hostname = WE38802 - program = nwchem - date = Fri Jan 10 17:13:35 2020 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 10:13:32 2022 - compiled = Fri_Jan_10_17:13:22_2020 - source = /Users/bylaska/nwchem-releases/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = N/A - ga revision = 5.7.0 - use scalapack = F - input = ../pspw_b3lyp_h2o.nw + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw prefix = pspw_b3lyp_H2O1. data base = ./pspw_b3lyp_H2O1.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -108,10 +109,10 @@ task pspw optimize ignore Memory information ------------------ - heap = 62259196 doubles = 475.0 Mbytes - stack = 62259201 doubles = 475.0 Mbytes - global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) - total = 249036797 doubles = 1900.0 Mbytes + heap = 96847640 doubles = 738.9 Mbytes + stack = 96847641 doubles = 738.9 Mbytes + global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) + total = 249036792 doubles = 1900.0 Mbytes verify = yes hardfail = no @@ -212,15 +213,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:13:35 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:13:32 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -233,9 +234,9 @@ task pspw optimize ignore - exact norm=0.800000E+01 norm=0.531127E+01 corrected norm=0.800000E+01 (error=0.268873E+01) - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -292,8 +293,8 @@ task pspw optimize ignore alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 5979 per task) - wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 2110 per task) + density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 11959 per task) + wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 4220 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -310,67 +311,67 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:13:36 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:13:33 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1515017185E+02 -0.69042E+00 0.22182E+01 + - 15 steepest descent iterations performed + 10 -0.1556731852E+02 -0.31157E+00 0.21508E+01 - 10 steepest descent iterations performed - 20 -0.1653031205E+02 -0.10117E-01 0.62344E-01 - - 10 steepest descent iterations performed - 30 -0.1654767963E+02 -0.63979E-04 0.32444E-03 - 40 -0.1654779392E+02 -0.50598E-06 0.46694E-05 - 50 -0.1654779452E+02 -0.59913E-07 0.63233E-08 + 20 -0.1653625477E+02 -0.74867E-02 0.31156E-01 + 30 -0.1654771729E+02 -0.49905E-04 0.26260E-03 + 40 -0.1654779402E+02 -0.42985E-06 0.17513E-05 + 50 -0.1654779449E+02 -0.83341E-07 0.22729E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:13:47 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:14:01 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1654779452E+02 ( -0.55159E+01/ion) - total orbital energy: -0.4754387652E+01 ( -0.59430E+00/electron) - hartree energy : 0.1586203395E+02 ( 0.19828E+01/electron) - exc-corr energy : -0.3253775623E+01 ( -0.40672E+00/electron) - HF exchange energy : -0.7543887322E+00 ( -0.94299E-01/electron) + total energy : -0.1654779449E+02 ( -0.55159E+01/ion) + total orbital energy: -0.4754282324E+01 ( -0.59429E+00/electron) + hartree energy : 0.1586215041E+02 ( 0.19828E+01/electron) + exc-corr energy : -0.3253787376E+01 ( -0.40672E+00/electron) + HF exchange energy : -0.7543920865E+00 ( -0.94299E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1031786126E+02 ( 0.12897E+01/electron) - V_local (planewave) : -0.4097371258E+02 ( -0.51217E+01/electron) - V_nl (planewave) : -0.1124612320E+00 ( -0.14058E-01/electron) - V_Coul (planewave) : 0.3172406790E+02 ( 0.39655E+01/electron) - V_xc. (planewave) : -0.4201365530E+01 ( -0.52517E+00/electron) - K.S. HFX energy : -0.1508777464E+01 ( -0.18860E+00/electron) - Virial Coefficient : -0.1314562302E+01 + kinetic (planewave) : 0.1031796060E+02 ( 0.12897E+01/electron) + V_local (planewave) : -0.4097384616E+02 ( -0.51217E+01/electron) + V_nl (planewave) : -0.1125283049E+00 ( -0.14066E-01/electron) + V_Coul (planewave) : 0.3172430081E+02 ( 0.39655E+01/electron) + V_xc. (planewave) : -0.4201385096E+01 ( -0.52517E+00/electron) + K.S. HFX energy : -0.1508784173E+01 ( -0.18860E+00/electron) + Virial Coefficient : -0.1314548415E+01 orbital energies: - -0.3013235E+00 ( -8.199eV) -0.3013262E+00 ( -8.200eV) - -0.3863957E+00 ( -10.514eV) -0.3864077E+00 ( -10.515eV) - -0.5563654E+00 ( -15.140eV) -0.5563630E+00 ( -15.140eV) - -0.1133099E+01 ( -30.833eV) -0.1133107E+01 ( -30.834eV) + -0.3013108E+00 ( -8.199eV) -0.3013117E+00 ( -8.199eV) + -0.3863870E+00 ( -10.514eV) -0.3863904E+00 ( -10.514eV) + -0.5563559E+00 ( -15.139eV) -0.5563547E+00 ( -15.139eV) + -0.1133086E+01 ( -30.833eV) -0.1133086E+01 ( -30.833eV) - Total PSPW energy : -0.1654779452E+02 + Total PSPW energy : -0.1654779449E+02 === Spin Contamination === = 0.0000000000000000 - = 3.9350353642220171E-007 + = 2.0278859080846701E-007 == Center of Charge == -spin up ( 0.0000, 0.0738, 0.0001 ) +spin up ( 0.0001, 0.0737, 0.0000 ) spin down ( -0.0000, 0.0737, -0.0001 ) - total ( 0.0000, 0.0738, -0.0000 ) + total ( 0.0000, 0.0737, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.5097, 0.0001 ) au -|mu| = 0.5097 au, 1.2955 Debye +mu = ( -0.0002, 0.5102, 0.0002 ) au +|mu| = 0.5102 au, 1.2968 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -381,46 +382,46 @@ mu = ( -0.0000, 0.5097, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.944928E+00 - main loop : 0.103682E+02 - epilogue : 0.247560E-01 - total : 0.113379E+02 - cputime/step: 0.871278E-01 ( 119 evalulations, 44 linesearches) + prologue : 0.115243E+01 + main loop : 0.283445E+02 + epilogue : 0.207210E-01 + total : 0.295177E+02 + cputime/step: 0.232332E+00 ( 122 evalulations, 43 linesearches) Time spent doing total step percent - total time : 0.113402E+02 0.952955E-01 100.0 % - i/o time : 0.786006E+00 0.660509E-02 6.9 % - FFTs : 0.148927E+01 0.125148E-01 13.1 % - dot products : 0.952780E-01 0.800655E-03 0.8 % - geodesic : 0.119915E+00 0.100769E-02 1.1 % - ffm_dgemm : 0.169241E-01 0.142219E-03 0.1 % - fmf_dgemm : 0.813074E-01 0.683255E-03 0.7 % - mmm_dgemm : 0.894904E-03 0.752020E-05 0.0 % - m_diagonalize : 0.134896E-02 0.113358E-04 0.0 % - exchange correlation : 0.345868E+01 0.290645E-01 30.5 % - local pseudopotentials : 0.205000E-03 0.172269E-05 0.0 % - non-local pseudopotentials : 0.631440E-01 0.530622E-03 0.6 % - hartree potentials : 0.131436E+00 0.110450E-02 1.2 % - ion-ion interaction : 0.983000E-03 0.826050E-05 0.0 % - structure factors : 0.678153E-02 0.569876E-04 0.1 % - phase factors : 0.599900E-05 0.504118E-07 0.0 % - masking and packing : 0.858623E+00 0.721532E-02 7.6 % - queue fft : 0.498180E+01 0.418639E-01 43.9 % - queue fft (serial) : 0.212765E+01 0.178794E-01 18.8 % - queue fft (message passing): 0.270632E+01 0.227422E-01 23.9 % - HFX potential : 0.486219E+01 0.408588E-01 42.9 % - non-local psp FFM : 0.307191E-01 0.258144E-03 0.3 % - non-local psp FMF : 0.258700E-01 0.217395E-03 0.2 % - non-local psp FFM A : 0.674566E-02 0.566862E-04 0.1 % - non-local psp FFM B : 0.110900E-01 0.931937E-04 0.1 % + total time : 0.295190E+02 0.241959E+00 100.0 % + i/o time : 0.101446E+01 0.831523E-02 3.4 % + FFTs : 0.558177E+01 0.457522E-01 18.9 % + dot products : 0.126533E+00 0.103716E-02 0.4 % + geodesic : 0.104304E+00 0.854950E-03 0.4 % + ffm_dgemm : 0.239321E-01 0.196165E-03 0.1 % + fmf_dgemm : 0.473234E-01 0.387896E-03 0.2 % + mmm_dgemm : 0.108987E-02 0.893339E-05 0.0 % + m_diagonalize : 0.115096E-02 0.943413E-05 0.0 % + exchange correlation : 0.856992E+01 0.702453E-01 29.0 % + local pseudopotentials : 0.286000E-03 0.234426E-05 0.0 % + non-local pseudopotentials : 0.605690E-01 0.496467E-03 0.2 % + hartree potentials : 0.167542E+00 0.137329E-02 0.6 % + ion-ion interaction : 0.126700E-02 0.103852E-04 0.0 % + structure factors : 0.987447E-02 0.809383E-04 0.0 % + phase factors : 0.799900E-05 0.655656E-07 0.0 % + masking and packing : 0.949488E+00 0.778269E-02 3.2 % + queue fft : 0.171396E+02 0.140488E+00 58.1 % + queue fft (serial) : 0.136351E+02 0.111763E+00 46.2 % + queue fft (message passing): 0.331160E+01 0.271443E-01 11.2 % + HFX potential : 0.142658E+02 0.116933E+00 48.3 % + non-local psp FFM : 0.389621E-01 0.319362E-03 0.1 % + non-local psp FMF : 0.116420E-01 0.954262E-04 0.0 % + non-local psp FFM A : 0.668666E-02 0.548087E-04 0.0 % + non-local psp FFM B : 0.225440E-01 0.184787E-03 0.1 % == HFX Counters == - HFX Evalulations = 119 + HFX Evalulations = 122 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:13:47 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:14:01 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -436,7 +437,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:13:47 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:14:01 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -473,9 +474,9 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -532,8 +533,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 16880 per task) - wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 5979 per task) + density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 33761 per task) + wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 11959 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -550,14 +551,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:13:49 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:14:05 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1710771868E+02 -0.21899E-03 0.67937E-01 - 20 -0.1710816370E+02 -0.37630E-05 0.27330E-04 - 30 -0.1710817039E+02 -0.79470E-07 0.47856E-07 + 10 -0.1710772060E+02 -0.21850E-03 0.67938E-01 + 20 -0.1710816373E+02 -0.37458E-05 0.27170E-04 + 30 -0.1710817039E+02 -0.79197E-07 0.47640E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:14:11 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:15:20 2022 <<< == Summary Of Results == @@ -565,24 +566,24 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1710817039E+02 ( -0.57027E+01/ion) - total orbital energy: -0.4517281165E+01 ( -0.56466E+00/electron) - hartree energy : 0.1673399259E+02 ( 0.20917E+01/electron) - exc-corr energy : -0.3404919485E+01 ( -0.42561E+00/electron) - HF exchange energy : -0.7819150360E+00 ( -0.97739E-01/electron) + total orbital energy: -0.4517281696E+01 ( -0.56466E+00/electron) + hartree energy : 0.1673399201E+02 ( 0.20917E+01/electron) + exc-corr energy : -0.3404919407E+01 ( -0.42561E+00/electron) + HF exchange energy : -0.7819150138E+00 ( -0.97739E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1205935582E+02 ( 0.15074E+01/electron) - V_local (planewave) : -0.4297943795E+02 ( -0.53724E+01/electron) - V_nl (planewave) : -0.1101894763E+01 ( -0.13774E+00/electron) - V_Coul (planewave) : 0.3346798518E+02 ( 0.41835E+01/electron) - V_xc. (planewave) : -0.4399459382E+01 ( -0.54993E+00/electron) - K.S. HFX energy : -0.1563830072E+01 ( -0.19548E+00/electron) - Virial Coefficient : -0.1244909524E+01 + kinetic (planewave) : 0.1205935530E+02 ( 0.15074E+01/electron) + V_local (planewave) : -0.4297943722E+02 ( -0.53724E+01/electron) + V_nl (planewave) : -0.1101894495E+01 ( -0.13774E+00/electron) + V_Coul (planewave) : 0.3346798403E+02 ( 0.41835E+01/electron) + V_xc. (planewave) : -0.4399459277E+01 ( -0.54993E+00/electron) + K.S. HFX energy : -0.1563830028E+01 ( -0.19548E+00/electron) + Virial Coefficient : -0.1244909582E+01 orbital energies: - -0.3126779E+00 ( -8.508eV) -0.3126779E+00 ( -8.508eV) - -0.3760961E+00 ( -10.234eV) -0.3760965E+00 ( -10.234eV) - -0.5498976E+00 ( -14.964eV) -0.5498976E+00 ( -14.964eV) + -0.3126780E+00 ( -8.508eV) -0.3126780E+00 ( -8.508eV) + -0.3760963E+00 ( -10.234eV) -0.3760965E+00 ( -10.234eV) + -0.5498977E+00 ( -14.964eV) -0.5498977E+00 ( -14.964eV) -0.1019969E+01 ( -27.755eV) -0.1019969E+01 ( -27.755eV) Total PSPW energy : -0.1710817039E+02 @@ -591,7 +592,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 1.4782384205602739E-009 + = 3.9903325088630481E-010 @@ -599,13 +600,13 @@ converting .... psi: 4 spin: 2 spin up ( -0.0000, 0.0550, 0.0000 ) spin down ( 0.0000, 0.0550, -0.0000 ) - total ( 0.0000, 0.0550, -0.0000 ) + total ( -0.0000, 0.0550, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.6601, 0.0000 ) au +mu = ( 0.0000, 0.6601, 0.0000 ) au |mu| = 0.6601 au, 1.6777 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -617,46 +618,46 @@ mu = ( -0.0000, 0.6601, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.245955E+01 - main loop : 0.222333E+02 - epilogue : 0.674520E-01 - total : 0.247603E+02 - cputime/step: 0.347395E+00 ( 64 evalulations, 29 linesearches) + prologue : 0.318653E+01 + main loop : 0.754930E+02 + epilogue : 0.713120E-01 + total : 0.787509E+02 + cputime/step: 0.117958E+01 ( 64 evalulations, 29 linesearches) Time spent doing total step percent - total time : 0.247621E+02 0.386907E+00 100.0 % - i/o time : 0.111035E+01 0.173493E-01 4.5 % - FFTs : 0.327388E+01 0.511544E-01 13.2 % - dot products : 0.148182E+00 0.231534E-02 0.6 % - geodesic : 0.205853E+00 0.321645E-02 0.8 % - ffm_dgemm : 0.216771E-01 0.338704E-03 0.1 % - fmf_dgemm : 0.156972E+00 0.245268E-02 0.6 % - mmm_dgemm : 0.478999E-03 0.748436E-05 0.0 % - m_diagonalize : 0.839974E-03 0.131246E-04 0.0 % - exchange correlation : 0.693052E+01 0.108289E+00 28.0 % - local pseudopotentials : 0.648000E-03 0.101250E-04 0.0 % - non-local pseudopotentials : 0.105883E+00 0.165442E-02 0.4 % - hartree potentials : 0.239058E+00 0.373528E-02 1.0 % - ion-ion interaction : 0.195900E-02 0.306094E-04 0.0 % - structure factors : 0.122547E-01 0.191480E-03 0.0 % - phase factors : 0.699900E-05 0.109359E-06 0.0 % - masking and packing : 0.154684E+01 0.241693E-01 6.2 % - queue fft : 0.115966E+02 0.181196E+00 46.8 % - queue fft (serial) : 0.581998E+01 0.909372E-01 23.5 % - queue fft (message passing): 0.540057E+01 0.843838E-01 21.8 % - HFX potential : 0.109735E+02 0.171462E+00 44.3 % - non-local psp FFM : 0.478921E-01 0.748313E-03 0.2 % - non-local psp FMF : 0.464920E-01 0.726437E-03 0.2 % - non-local psp FFM A : 0.101428E-01 0.158482E-03 0.0 % - non-local psp FFM B : 0.211030E-01 0.329735E-03 0.1 % + total time : 0.787517E+02 0.123050E+01 100.0 % + i/o time : 0.186738E+01 0.291778E-01 2.4 % + FFTs : 0.163746E+02 0.255854E+00 20.8 % + dot products : 0.195196E+00 0.304993E-02 0.2 % + geodesic : 0.173844E+00 0.271631E-02 0.2 % + ffm_dgemm : 0.308111E-01 0.481423E-03 0.0 % + fmf_dgemm : 0.107186E+00 0.167477E-02 0.1 % + mmm_dgemm : 0.593000E-03 0.926563E-05 0.0 % + m_diagonalize : 0.808979E-03 0.126403E-04 0.0 % + exchange correlation : 0.210417E+02 0.328777E+00 26.7 % + local pseudopotentials : 0.889000E-03 0.138906E-04 0.0 % + non-local pseudopotentials : 0.961790E-01 0.150280E-02 0.1 % + hartree potentials : 0.327518E+00 0.511747E-02 0.4 % + ion-ion interaction : 0.223800E-02 0.349687E-04 0.0 % + structure factors : 0.165977E-01 0.259339E-03 0.0 % + phase factors : 0.499900E-05 0.781094E-07 0.0 % + masking and packing : 0.171973E+01 0.268708E-01 2.2 % + queue fft : 0.490349E+02 0.766170E+00 62.3 % + queue fft (serial) : 0.418908E+02 0.654543E+00 53.2 % + queue fft (message passing): 0.670067E+01 0.104698E+00 8.5 % + HFX potential : 0.398711E+02 0.622986E+00 50.6 % + non-local psp FFM : 0.606321E-01 0.947376E-03 0.1 % + non-local psp FMF : 0.201000E-01 0.314062E-03 0.0 % + non-local psp FFM A : 0.105098E-01 0.164216E-03 0.0 % + non-local psp FFM B : 0.369370E-01 0.577141E-03 0.0 % == HFX Counters == HFX Evalulations = 64 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:14:11 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:15:20 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -672,7 +673,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:14:11 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:15:20 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -709,9 +710,9 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -768,8 +769,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 31006 per task) - wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 10957 per task) + density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 62013 per task) + wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 21914 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -786,14 +787,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:14:15 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:15:25 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1713026340E+02 -0.63283E-05 0.44757E-03 - 20 -0.1713027710E+02 -0.21370E-06 0.33799E-06 - 30 -0.1713027744E+02 -0.73976E-07 0.13895E-07 + 10 -0.1713026340E+02 -0.63281E-05 0.44757E-03 + 20 -0.1713027710E+02 -0.21368E-06 0.33798E-06 + 30 -0.1713027744E+02 -0.73971E-07 0.13894E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:14:43 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:16:37 2022 <<< == Summary Of Results == @@ -801,19 +802,19 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1713027744E+02 ( -0.57101E+01/ion) - total orbital energy: -0.4510640511E+01 ( -0.56383E+00/electron) - hartree energy : 0.1676966883E+02 ( 0.20962E+01/electron) - exc-corr energy : -0.3418168383E+01 ( -0.42727E+00/electron) - HF exchange energy : -0.7828118351E+00 ( -0.97851E-01/electron) + total orbital energy: -0.4510640496E+01 ( -0.56383E+00/electron) + hartree energy : 0.1676966885E+02 ( 0.20962E+01/electron) + exc-corr energy : -0.3418168386E+01 ( -0.42727E+00/electron) + HF exchange energy : -0.7828118361E+00 ( -0.97851E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1216411805E+02 ( 0.15205E+01/electron) - V_local (planewave) : -0.4306817612E+02 ( -0.53835E+01/electron) - V_nl (planewave) : -0.1161556420E+01 ( -0.14519E+00/electron) - V_Coul (planewave) : 0.3353933766E+02 ( 0.41924E+01/electron) - V_xc. (planewave) : -0.4418740013E+01 ( -0.55234E+00/electron) - K.S. HFX energy : -0.1565623670E+01 ( -0.19570E+00/electron) - Virial Coefficient : -0.1242106894E+01 + V_local (planewave) : -0.4306817614E+02 ( -0.53835E+01/electron) + V_nl (planewave) : -0.1161556410E+01 ( -0.14519E+00/electron) + V_Coul (planewave) : 0.3353933769E+02 ( 0.41924E+01/electron) + V_xc. (planewave) : -0.4418740017E+01 ( -0.55234E+00/electron) + K.S. HFX energy : -0.1565623672E+01 ( -0.19570E+00/electron) + Virial Coefficient : -0.1242106893E+01 orbital energies: -0.3139778E+00 ( -8.544eV) -0.3139778E+00 ( -8.544eV) @@ -827,7 +828,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 6.6227023864939838E-011 + = 1.8260948309034575E-011 @@ -835,13 +836,13 @@ converting .... psi: 4 spin: 2 spin up ( 0.0000, 0.0542, 0.0000 ) spin down ( -0.0000, 0.0542, -0.0000 ) - total ( -0.0000, 0.0542, -0.0000 ) + total ( 0.0000, 0.0542, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6663, 0.0000 ) au +mu = ( -0.0000, 0.6663, 0.0000 ) au |mu| = 0.6663 au, 1.6935 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -853,46 +854,46 @@ mu = ( 0.0000, 0.6663, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308077E+01 - main loop : 0.288880E+02 - epilogue : 0.995640E-01 - total : 0.320683E+02 - cputime/step: 0.545057E+00 ( 53 evalulations, 23 linesearches) + prologue : 0.439619E+01 + main loop : 0.723306E+02 + epilogue : 0.829130E-01 + total : 0.768097E+02 + cputime/step: 0.136473E+01 ( 53 evalulations, 23 linesearches) Time spent doing total step percent - total time : 0.320703E+02 0.605099E+00 100.0 % - i/o time : 0.169212E+01 0.319268E-01 5.3 % - FFTs : 0.408687E+01 0.771108E-01 12.7 % - dot products : 0.231065E+00 0.435972E-02 0.7 % - geodesic : 0.310722E+00 0.586268E-02 1.0 % - ffm_dgemm : 0.297361E-01 0.561058E-03 0.1 % - fmf_dgemm : 0.254356E+00 0.479916E-02 0.8 % - mmm_dgemm : 0.469999E-03 0.886791E-05 0.0 % - m_diagonalize : 0.707981E-03 0.133581E-04 0.0 % - exchange correlation : 0.887904E+01 0.167529E+00 27.7 % - local pseudopotentials : 0.132600E-02 0.250189E-04 0.0 % - non-local pseudopotentials : 0.165864E+00 0.312951E-02 0.5 % - hartree potentials : 0.442020E+00 0.834001E-02 1.4 % - ion-ion interaction : 0.482500E-02 0.910377E-04 0.0 % - structure factors : 0.198698E-01 0.374902E-03 0.1 % - phase factors : 0.699900E-05 0.132057E-06 0.0 % - masking and packing : 0.245089E+01 0.462433E-01 7.6 % - queue fft : 0.146855E+02 0.277084E+00 45.8 % - queue fft (serial) : 0.529695E+01 0.999425E-01 16.5 % - queue fft (message passing): 0.878601E+01 0.165774E+00 27.4 % - HFX potential : 0.144912E+02 0.273420E+00 45.2 % - non-local psp FFM : 0.706990E-01 0.133394E-02 0.2 % - non-local psp FMF : 0.752970E-01 0.142070E-02 0.2 % - non-local psp FFM A : 0.175599E-01 0.331318E-03 0.1 % - non-local psp FFM B : 0.333870E-01 0.629944E-03 0.1 % + total time : 0.768107E+02 0.144926E+01 100.0 % + i/o time : 0.286975E+01 0.541462E-01 3.7 % + FFTs : 0.146567E+02 0.276542E+00 19.1 % + dot products : 0.297601E+00 0.561511E-02 0.4 % + geodesic : 0.254619E+00 0.480413E-02 0.3 % + ffm_dgemm : 0.467231E-01 0.881567E-03 0.1 % + fmf_dgemm : 0.177581E+00 0.335058E-02 0.2 % + mmm_dgemm : 0.583000E-03 0.110000E-04 0.0 % + m_diagonalize : 0.727982E-03 0.137355E-04 0.0 % + exchange correlation : 0.211515E+02 0.399085E+00 27.5 % + local pseudopotentials : 0.188200E-02 0.355094E-04 0.0 % + non-local pseudopotentials : 0.171210E+00 0.323038E-02 0.2 % + hartree potentials : 0.518976E+00 0.979201E-02 0.7 % + ion-ion interaction : 0.541600E-02 0.102189E-03 0.0 % + structure factors : 0.297668E-01 0.561638E-03 0.0 % + phase factors : 0.170000E-04 0.320755E-06 0.0 % + masking and packing : 0.270461E+01 0.510303E-01 3.5 % + queue fft : 0.443314E+02 0.836441E+00 57.7 % + queue fft (serial) : 0.334393E+02 0.630931E+00 43.5 % + queue fft (message passing): 0.102098E+02 0.192639E+00 13.3 % + HFX potential : 0.370507E+02 0.699070E+00 48.2 % + non-local psp FFM : 0.105811E+00 0.199643E-02 0.1 % + non-local psp FMF : 0.361080E-01 0.681283E-03 0.0 % + non-local psp FFM A : 0.195139E-01 0.368186E-03 0.0 % + non-local psp FFM B : 0.650340E-01 0.122706E-02 0.1 % == HFX Counters == HFX Evalulations = 53 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:14:43 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:16:37 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -908,7 +909,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:14:43 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:16:37 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -945,9 +946,9 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1004,8 +1005,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1022,13 +1023,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:14:48 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:16:43 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714097761E+02 -0.24053E-06 0.22262E-03 - 20 -0.1714097795E+02 -0.74607E-07 0.67983E-08 + 10 -0.1714097761E+02 -0.24054E-06 0.22262E-03 + 20 -0.1714097795E+02 -0.74609E-07 0.67984E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:15:20 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:18:01 2022 <<< == Summary Of Results == @@ -1036,17 +1037,17 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714097795E+02 ( -0.57137E+01/ion) - total orbital energy: -0.4508461903E+01 ( -0.56356E+00/electron) - hartree energy : 0.1678380870E+02 ( 0.20980E+01/electron) - exc-corr energy : -0.3422012747E+01 ( -0.42775E+00/electron) - HF exchange energy : -0.7833462494E+00 ( -0.97918E-01/electron) + total orbital energy: -0.4508461898E+01 ( -0.56356E+00/electron) + hartree energy : 0.1678380871E+02 ( 0.20980E+01/electron) + exc-corr energy : -0.3422012748E+01 ( -0.42775E+00/electron) + HF exchange energy : -0.7833462496E+00 ( -0.97918E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1219818801E+02 ( 0.15248E+01/electron) - V_local (planewave) : -0.4310203370E+02 ( -0.53878E+01/electron) + V_local (planewave) : -0.4310203371E+02 ( -0.53878E+01/electron) V_nl (planewave) : -0.1182230403E+01 ( -0.14778E+00/electron) - V_Coul (planewave) : 0.3356761741E+02 ( 0.41960E+01/electron) - V_xc. (planewave) : -0.4423310711E+01 ( -0.55291E+00/electron) + V_Coul (planewave) : 0.3356761742E+02 ( 0.41960E+01/electron) + V_xc. (planewave) : -0.4423310712E+01 ( -0.55291E+00/electron) K.S. HFX energy : -0.1566692499E+01 ( -0.19584E+00/electron) Virial Coefficient : -0.1241164458E+01 @@ -1062,7 +1063,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 2.8755664516211255E-011 + = 7.8923534374553128E-012 @@ -1070,13 +1071,13 @@ converting .... psi: 4 spin: 2 spin up ( 0.0000, 0.0539, 0.0000 ) spin down ( -0.0000, 0.0539, -0.0000 ) - total ( -0.0000, 0.0539, -0.0000 ) + total ( 0.0000, 0.0539, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6689, 0.0000 ) au +mu = ( -0.0000, 0.6689, 0.0000 ) au |mu| = 0.6689 au, 1.7000 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1088,48 +1089,48 @@ mu = ( 0.0000, 0.6689, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.429364E+01 - main loop : 0.319527E+02 - epilogue : 0.193396E+00 - total : 0.364398E+02 - cputime/step: 0.968265E+00 ( 33 evalulations, 13 linesearches) + prologue : 0.614202E+01 + main loop : 0.776844E+02 + epilogue : 0.140680E+00 + total : 0.839671E+02 + cputime/step: 0.235407E+01 ( 33 evalulations, 13 linesearches) Time spent doing total step percent - total time : 0.364417E+02 0.110429E+01 100.0 % - i/o time : 0.278155E+01 0.842895E-01 7.6 % - FFTs : 0.514870E+01 0.156021E+00 14.1 % - dot products : 0.210731E+00 0.638580E-02 0.6 % - geodesic : 0.270946E+00 0.821048E-02 0.7 % - ffm_dgemm : 0.260720E-01 0.790062E-03 0.1 % - fmf_dgemm : 0.226477E+00 0.686293E-02 0.6 % - mmm_dgemm : 0.287998E-03 0.872721E-05 0.0 % - m_diagonalize : 0.422991E-03 0.128179E-04 0.0 % - exchange correlation : 0.100298E+02 0.303933E+00 27.5 % - local pseudopotentials : 0.252300E-02 0.764545E-04 0.0 % - non-local pseudopotentials : 0.179609E+00 0.544270E-02 0.5 % - hartree potentials : 0.460890E+00 0.139664E-01 1.3 % - ion-ion interaction : 0.607800E-02 0.184182E-03 0.0 % - structure factors : 0.221649E-01 0.671664E-03 0.1 % - phase factors : 0.900000E-05 0.272727E-06 0.0 % - masking and packing : 0.272868E+01 0.826872E-01 7.5 % - queue fft : 0.162564E+02 0.492620E+00 44.6 % - queue fft (serial) : 0.578488E+01 0.175299E+00 15.9 % - queue fft (message passing): 0.981582E+01 0.297449E+00 26.9 % - HFX potential : 0.157849E+02 0.478331E+00 43.3 % - non-local psp FFM : 0.713400E-01 0.216182E-02 0.2 % - non-local psp FMF : 0.842890E-01 0.255421E-02 0.2 % - non-local psp FFM A : 0.168179E-01 0.509634E-03 0.0 % - non-local psp FFM B : 0.346780E-01 0.105085E-02 0.1 % + total time : 0.839682E+02 0.254449E+01 100.0 % + i/o time : 0.461451E+01 0.139834E+00 5.5 % + FFTs : 0.164390E+02 0.498150E+00 19.6 % + dot products : 0.270621E+00 0.820065E-02 0.3 % + geodesic : 0.230491E+00 0.698458E-02 0.3 % + ffm_dgemm : 0.415120E-01 0.125794E-02 0.0 % + fmf_dgemm : 0.169078E+00 0.512357E-02 0.2 % + mmm_dgemm : 0.347000E-03 0.105152E-04 0.0 % + m_diagonalize : 0.431989E-03 0.130906E-04 0.0 % + exchange correlation : 0.229806E+02 0.696381E+00 27.4 % + local pseudopotentials : 0.308300E-02 0.934242E-04 0.0 % + non-local pseudopotentials : 0.167533E+00 0.507676E-02 0.2 % + hartree potentials : 0.568575E+00 0.172295E-01 0.7 % + ion-ion interaction : 0.551400E-02 0.167091E-03 0.0 % + structure factors : 0.286869E-01 0.869300E-03 0.0 % + phase factors : 0.700000E-05 0.212121E-06 0.0 % + masking and packing : 0.288409E+01 0.873967E-01 3.4 % + queue fft : 0.473417E+02 0.143460E+01 56.4 % + queue fft (serial) : 0.353812E+02 0.107216E+01 42.1 % + queue fft (message passing): 0.112203E+02 0.340009E+00 13.4 % + HFX potential : 0.393768E+02 0.119324E+01 46.9 % + non-local psp FFM : 0.963420E-01 0.291946E-02 0.1 % + non-local psp FMF : 0.427510E-01 0.129548E-02 0.1 % + non-local psp FFM A : 0.174259E-01 0.528058E-03 0.0 % + non-local psp FFM B : 0.613930E-01 0.186039E-02 0.1 % == HFX Counters == HFX Evalulations = 33 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:15:20 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:18:01 2022 <<< - Task times cpu: 104.6s wall: 104.6s + Task times cpu: 269.1s wall: 269.1s NWChem Input Module @@ -1151,16 +1152,16 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:15:20 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:18:01 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_b3lyp_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1216,8 +1217,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1234,40 +1235,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:15:22 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:18:03 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714097798E+02 -0.30040E-07 0.31218E-10 + - 15 steepest descent iterations performed + 10 -0.1714097807E+02 -0.57309E-07 0.71110E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:15:24 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:18:26 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714097798E+02 ( -0.57137E+01/ion) - total orbital energy: -0.4508465606E+01 ( -0.11271E+01/electron) - hartree energy : 0.1678380456E+02 ( 0.41960E+01/electron) - exc-corr energy : -0.3422011809E+01 ( -0.85550E+00/electron) - HF exchange energy : -0.7833460699E+00 ( -0.19584E+00/electron) + total energy : -0.1714097807E+02 ( -0.57137E+01/ion) + total orbital energy: -0.4508521929E+01 ( -0.11271E+01/electron) + hartree energy : 0.1678374167E+02 ( 0.41959E+01/electron) + exc-corr energy : -0.3422000289E+01 ( -0.85550E+00/electron) + HF exchange energy : -0.7833431395E+00 ( -0.19584E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1219818477E+02 ( 0.30495E+01/electron) - V_local (planewave) : -0.4310203072E+02 ( -0.10776E+02/electron) - V_nl (planewave) : -0.1182227157E+01 ( -0.29556E+00/electron) - V_Coul (planewave) : 0.3356760912E+02 ( 0.83919E+01/electron) - V_xc. (planewave) : -0.4423309482E+01 ( -0.11058E+01/electron) - K.S. HFX energy : -0.1566692140E+01 ( -0.39167E+00/electron) - Virial Coefficient : -0.1241164855E+01 + kinetic (planewave) : 0.1219813317E+02 ( 0.30495E+01/electron) + V_local (planewave) : -0.4310196410E+02 ( -0.10775E+02/electron) + V_nl (planewave) : -0.1182193824E+01 ( -0.29555E+00/electron) + V_Coul (planewave) : 0.3356748335E+02 ( 0.83919E+01/electron) + V_xc. (planewave) : -0.4423294240E+01 ( -0.11058E+01/electron) + K.S. HFX energy : -0.1566686279E+01 ( -0.39167E+00/electron) + Virial Coefficient : -0.1241170973E+01 orbital energies: - -0.3143808E+00 ( -8.555eV) - -0.3760345E+00 ( -10.232eV) - -0.5500902E+00 ( -14.969eV) - -0.1013727E+01 ( -27.585eV) + -0.3143882E+00 ( -8.555eV) + -0.3760426E+00 ( -10.233eV) + -0.5500964E+00 ( -14.969eV) + -0.1013734E+01 ( -27.585eV) - Total PSPW energy : -0.1714097798E+02 + Total PSPW energy : -0.1714097807E+02 === Spin Contamination === @@ -1287,8 +1289,8 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.6689, -0.0000 ) au -|mu| = 0.6689 au, 1.7000 Debye +mu = ( -0.0000, 0.6690, -0.0000 ) au +|mu| = 0.6690 au, 1.7004 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1299,48 +1301,48 @@ mu = ( -0.0000, 0.6689, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.183463E+01 - main loop : 0.266009E+01 - epilogue : 0.864080E-01 - total : 0.458113E+01 - cputime/step: 0.532019E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.179632E+01 + main loop : 0.227657E+02 + epilogue : 0.754210E-01 + total : 0.246375E+02 + cputime/step: 0.119820E+01 ( 19 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.458320E+01 0.916640E+00 100.0 % - i/o time : 0.204676E+00 0.409352E-01 4.5 % - FFTs : 0.517664E+00 0.103533E+00 11.3 % - dot products : 0.175840E-01 0.351679E-02 0.4 % - geodesic : 0.948600E-02 0.189720E-02 0.2 % - ffm_dgemm : 0.137200E-02 0.274400E-03 0.0 % - fmf_dgemm : 0.800598E-02 0.160120E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.818598E+00 0.163720E+00 17.9 % - local pseudopotentials : 0.239900E-02 0.479800E-03 0.1 % - non-local pseudopotentials : 0.169200E-01 0.338400E-02 0.4 % - hartree potentials : 0.111787E+00 0.223574E-01 2.4 % - ion-ion interaction : 0.232900E-02 0.465800E-03 0.1 % - structure factors : 0.443798E-02 0.887596E-03 0.1 % - phase factors : 0.100000E-04 0.200000E-05 0.0 % - masking and packing : 0.231056E+00 0.462111E-01 5.0 % - queue fft : 0.129136E+01 0.258272E+00 28.2 % - queue fft (serial) : 0.449951E+00 0.899902E-01 9.8 % - queue fft (message passing): 0.788262E+00 0.157652E+00 17.2 % - HFX potential : 0.121903E+01 0.243807E+00 26.6 % - non-local psp FFM : 0.773101E-02 0.154620E-02 0.2 % - non-local psp FMF : 0.642800E-02 0.128560E-02 0.1 % - non-local psp FFM A : 0.245099E-02 0.490198E-03 0.1 % - non-local psp FFM B : 0.273700E-02 0.547400E-03 0.1 % + total time : 0.246385E+02 0.129676E+01 100.0 % + i/o time : 0.173357E+00 0.912405E-02 0.7 % + FFTs : 0.525894E+01 0.276787E+00 21.3 % + dot products : 0.595070E-01 0.313195E-02 0.2 % + geodesic : 0.825500E-02 0.434474E-03 0.0 % + ffm_dgemm : 0.206970E-01 0.108932E-02 0.1 % + fmf_dgemm : 0.103150E-01 0.542894E-03 0.0 % + mmm_dgemm : 0.132966E-03 0.699821E-05 0.0 % + m_diagonalize : 0.509990E-04 0.268416E-05 0.0 % + exchange correlation : 0.629983E+01 0.331570E+00 25.6 % + local pseudopotentials : 0.270600E-02 0.142421E-03 0.0 % + non-local pseudopotentials : 0.683650E-01 0.359816E-02 0.3 % + hartree potentials : 0.258000E+00 0.135789E-01 1.0 % + ion-ion interaction : 0.253100E-02 0.133211E-03 0.0 % + structure factors : 0.163419E-01 0.860101E-03 0.1 % + phase factors : 0.899900E-05 0.473632E-06 0.0 % + masking and packing : 0.881501E+00 0.463948E-01 3.6 % + queue fft : 0.137731E+02 0.724902E+00 55.9 % + queue fft (serial) : 0.102355E+02 0.538710E+00 41.5 % + queue fft (message passing): 0.330703E+01 0.174054E+00 13.4 % + HFX potential : 0.115254E+02 0.606602E+00 46.8 % + non-local psp FFM : 0.408600E-01 0.215053E-02 0.2 % + non-local psp FMF : 0.123680E-01 0.650947E-03 0.1 % + non-local psp FFM A : 0.105170E-01 0.553524E-03 0.0 % + non-local psp FFM B : 0.191720E-01 0.100905E-02 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 19 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:15:25 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:18:26 2022 <<< - Task times cpu: 4.6s wall: 4.6s + Task times cpu: 24.6s wall: 24.6s NWChem Input Module @@ -1433,14 +1435,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:15:25 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:18:26 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1496,8 +1498,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1514,40 +1516,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:15:26 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:18:27 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714097800E+02 -0.15515E-07 0.90731E-11 + 10 -0.1714097810E+02 -0.21445E-07 0.13764E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:15:29 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:18:32 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714097800E+02 ( -0.57137E+01/ion) - total orbital energy: -0.4508469150E+01 ( -0.11271E+01/electron) - hartree energy : 0.1678380063E+02 ( 0.41960E+01/electron) - exc-corr energy : -0.3422011172E+01 ( -0.85550E+00/electron) - HF exchange energy : -0.7833459034E+00 ( -0.19584E+00/electron) + total energy : -0.1714097810E+02 ( -0.57137E+01/ion) + total orbital energy: -0.4508533276E+01 ( -0.11271E+01/electron) + hartree energy : 0.1678372888E+02 ( 0.41959E+01/electron) + exc-corr energy : -0.3421997470E+01 ( -0.85550E+00/electron) + HF exchange energy : -0.7833423910E+00 ( -0.19584E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1219818153E+02 ( 0.30495E+01/electron) - V_local (planewave) : -0.4310202733E+02 ( -0.10776E+02/electron) - V_nl (planewave) : -0.1182224197E+01 ( -0.29556E+00/electron) - V_Coul (planewave) : 0.3356760126E+02 ( 0.83919E+01/electron) - V_xc. (planewave) : -0.4423308613E+01 ( -0.11058E+01/electron) - K.S. HFX energy : -0.1566691807E+01 ( -0.39167E+00/electron) - Virial Coefficient : -0.1241165237E+01 + kinetic (planewave) : 0.1219813242E+02 ( 0.30495E+01/electron) + V_local (planewave) : -0.4310193833E+02 ( -0.10775E+02/electron) + V_nl (planewave) : -0.1182209646E+01 ( -0.29555E+00/electron) + V_Coul (planewave) : 0.3356745777E+02 ( 0.83919E+01/electron) + V_xc. (planewave) : -0.4423290706E+01 ( -0.11058E+01/electron) + K.S. HFX energy : -0.1566684782E+01 ( -0.39167E+00/electron) + Virial Coefficient : -0.1241172041E+01 orbital energies: - -0.3143813E+00 ( -8.555eV) - -0.3760350E+00 ( -10.233eV) - -0.5500906E+00 ( -14.969eV) - -0.1013728E+01 ( -27.585eV) + -0.3143897E+00 ( -8.555eV) + -0.3760441E+00 ( -10.233eV) + -0.5500977E+00 ( -14.969eV) + -0.1013735E+01 ( -27.585eV) - Total PSPW energy : -0.1714097800E+02 + Total PSPW energy : -0.1714097810E+02 === Spin Contamination === @@ -1559,31 +1561,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, 0.0539, 0.0000 ) -spin down ( 0.0000, 0.0539, 0.0000 ) - total ( 0.0000, 0.0539, 0.0000 ) +spin up ( 0.0000, 0.0538, 0.0000 ) +spin down ( 0.0000, 0.0538, 0.0000 ) + total ( 0.0000, 0.0538, 0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.6689, -0.0000 ) au -|mu| = 0.6689 au, 1.7000 Debye +mu = ( -0.0000, 0.6690, -0.0000 ) au +|mu| = 0.6690 au, 1.7004 Debye -Translation force removed: ( 0.00000 0.00542 -0.00000) +Translation force removed: ( 0.00000 0.00543 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.002375 -0.000000 ) - 2 H ( 0.031562 -0.009496 0.000001 ) - 3 H ( -0.031562 -0.009496 0.000001 ) - C.O.M. ( 0.000000 -0.000000 0.000000 ) + 1 O ( -0.000000 0.002378 0.000000 ) + 2 H ( 0.031549 -0.009508 -0.000000 ) + 3 H ( -0.031549 -0.009508 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.466723E-01 - |F|/nion = 0.155574E-01 - max|Fatom|= 0.329595E-01 ( 1.695eV/Angstrom) + |F| = 0.466601E-01 + |F|/nion = 0.155534E-01 + max|Fatom|= 0.329508E-01 ( 1.694eV/Angstrom) @@ -1596,50 +1598,50 @@ Translation force removed: ( 0.00000 0.00542 -0.00000) == Timing == cputime in seconds - prologue : 0.159539E+01 - main loop : 0.262940E+01 - epilogue : 0.851910E-01 - total : 0.430998E+01 - cputime/step: 0.525880E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.155630E+01 + main loop : 0.507751E+01 + epilogue : 0.126797E+00 + total : 0.676060E+01 + cputime/step: 0.126938E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.431200E+01 0.862399E+00 100.0 % - i/o time : 0.189135E+00 0.378270E-01 4.4 % - FFTs : 0.454201E+00 0.908402E-01 10.5 % - dot products : 0.210949E-01 0.421898E-02 0.5 % - geodesic : 0.100370E-01 0.200740E-02 0.2 % - ffm_dgemm : 0.118800E-02 0.237600E-03 0.0 % - fmf_dgemm : 0.850098E-02 0.170020E-02 0.2 % - mmm_dgemm : 0.200000E-04 0.400000E-05 0.0 % - m_diagonalize : 0.549980E-04 0.109996E-04 0.0 % - exchange correlation : 0.714574E+00 0.142915E+00 16.6 % - local pseudopotentials : 0.614700E-02 0.122940E-02 0.1 % - non-local pseudopotentials : 0.209840E-01 0.419680E-02 0.5 % - hartree potentials : 0.119331E+00 0.238662E-01 2.8 % - ion-ion interaction : 0.616000E-02 0.123200E-02 0.1 % - structure factors : 0.707798E-02 0.141560E-02 0.2 % - phase factors : 0.700000E-05 0.140000E-05 0.0 % - masking and packing : 0.243209E+00 0.486417E-01 5.6 % - queue fft : 0.133287E+01 0.266573E+00 30.9 % - queue fft (serial) : 0.460085E+00 0.920170E-01 10.7 % - queue fft (message passing): 0.815089E+00 0.163018E+00 18.9 % - HFX potential : 0.133505E+01 0.267011E+00 31.0 % - non-local psp FFM : 0.725901E-02 0.145180E-02 0.2 % - non-local psp FMF : 0.624100E-02 0.124820E-02 0.1 % - non-local psp FFM A : 0.241699E-02 0.483398E-03 0.1 % - non-local psp FFM B : 0.274700E-02 0.549400E-03 0.1 % + total time : 0.676159E+01 0.169040E+01 100.0 % + i/o time : 0.228064E+00 0.570160E-01 3.4 % + FFTs : 0.124415E+01 0.311038E+00 18.4 % + dot products : 0.253009E-01 0.632523E-02 0.4 % + geodesic : 0.576600E-02 0.144150E-02 0.1 % + ffm_dgemm : 0.153600E-02 0.384001E-03 0.0 % + fmf_dgemm : 0.429199E-02 0.107300E-02 0.1 % + mmm_dgemm : 0.160000E-04 0.400000E-05 0.0 % + m_diagonalize : 0.519990E-04 0.129997E-04 0.0 % + exchange correlation : 0.142947E+01 0.357367E+00 21.1 % + local pseudopotentials : 0.753500E-02 0.188375E-02 0.1 % + non-local pseudopotentials : 0.275250E-01 0.688125E-02 0.4 % + hartree potentials : 0.145320E+00 0.363300E-01 2.1 % + ion-ion interaction : 0.735500E-02 0.183875E-02 0.1 % + structure factors : 0.100260E-01 0.250650E-02 0.1 % + phase factors : 0.800000E-05 0.200000E-05 0.0 % + masking and packing : 0.218639E+00 0.546597E-01 3.2 % + queue fft : 0.297459E+01 0.743647E+00 44.0 % + queue fft (serial) : 0.219713E+01 0.549282E+00 32.5 % + queue fft (message passing): 0.729624E+00 0.182406E+00 10.8 % + HFX potential : 0.246046E+01 0.615115E+00 36.4 % + non-local psp FFM : 0.111590E-01 0.278975E-02 0.2 % + non-local psp FMF : 0.280200E-02 0.700500E-03 0.0 % + non-local psp FFM A : 0.285799E-02 0.714499E-03 0.0 % + non-local psp FFM B : 0.542700E-02 0.135675E-02 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 4 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:15:29 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:18:32 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.14097800 0.0D+00 0.03156 0.01556 0.00000 0.00000 113.5 +@ 0 -17.14097810 0.0D+00 0.03155 0.01555 0.00000 0.00000 300.5 Restricting large step in mode 1 eval= 7.6D-02 step=-3.2D-01 new=-3.0D-01 @@ -1658,14 +1660,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:15:29 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:18:32 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1721,8 +1723,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1739,43 +1741,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:15:30 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:18:34 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714072324E+02 -0.70162E-03 0.56423E-01 - 20 -0.1714220402E+02 -0.24799E-04 0.90238E-04 - 30 -0.1714227594E+02 -0.13272E-05 0.21273E-05 - 40 -0.1714227916E+02 -0.96083E-07 0.46478E-07 + 10 -0.1714072528E+02 -0.70116E-03 0.56431E-01 + 20 -0.1714220401E+02 -0.24728E-04 0.90099E-04 + 30 -0.1714227573E+02 -0.13241E-05 0.21208E-05 + 40 -0.1714227894E+02 -0.95897E-07 0.46489E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:16:13 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:20:21 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714227916E+02 ( -0.57141E+01/ion) - total orbital energy: -0.4561163004E+01 ( -0.11403E+01/electron) - hartree energy : 0.1684699661E+02 ( 0.42117E+01/electron) - exc-corr energy : -0.3430161125E+01 ( -0.85754E+00/electron) - HF exchange energy : -0.7856133688E+00 ( -0.19640E+00/electron) - ion-ion energy : 0.2476274437E+01 ( 0.82542E+00/ion) + total energy : -0.1714227894E+02 ( -0.57141E+01/ion) + total orbital energy: -0.4561156343E+01 ( -0.11403E+01/electron) + hartree energy : 0.1684697598E+02 ( 0.42117E+01/electron) + exc-corr energy : -0.3430158324E+01 ( -0.85754E+00/electron) + HF exchange energy : -0.7856125840E+00 ( -0.19640E+00/electron) + ion-ion energy : 0.2476249003E+01 ( 0.82542E+00/ion) - kinetic (planewave) : 0.1220559253E+02 ( 0.30514E+01/electron) - V_local (planewave) : -0.4328803036E+02 ( -0.10822E+02/electron) - V_nl (planewave) : -0.1167337880E+01 ( -0.29183E+00/electron) - V_Coul (planewave) : 0.3369399322E+02 ( 0.84235E+01/electron) - V_xc. (planewave) : -0.4434153774E+01 ( -0.11085E+01/electron) - K.S. HFX energy : -0.1571226738E+01 ( -0.39281E+00/electron) - Virial Coefficient : -0.1244964450E+01 + kinetic (planewave) : 0.1220557756E+02 ( 0.30514E+01/electron) + V_local (planewave) : -0.4328797849E+02 ( -0.10822E+02/electron) + V_nl (planewave) : -0.1167332078E+01 ( -0.29183E+00/electron) + V_Coul (planewave) : 0.3369395195E+02 ( 0.84235E+01/electron) + V_xc. (planewave) : -0.4434150117E+01 ( -0.11085E+01/electron) + K.S. HFX energy : -0.1571225168E+01 ( -0.39281E+00/electron) + Virial Coefficient : -0.1244964334E+01 orbital energies: - -0.3185019E+00 ( -8.667eV) + -0.3185017E+00 ( -8.667eV) -0.4092926E+00 ( -11.138eV) - -0.5226995E+00 ( -14.223eV) - -0.1030087E+01 ( -28.030eV) + -0.5226979E+00 ( -14.223eV) + -0.1030086E+01 ( -28.030eV) - Total PSPW energy : -0.1714227916E+02 + Total PSPW energy : -0.1714227894E+02 === Spin Contamination === @@ -1790,7 +1792,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0450, 0.0000 ) spin down ( -0.0000, -0.0450, 0.0000 ) total ( -0.0000, -0.0450, 0.0000 ) -ionic ( -0.0000, 0.0512, 0.0000 ) +ionic ( -0.0000, 0.0512, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -1807,49 +1809,49 @@ mu = ( 0.0000, 0.7696, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159471E+01 - main loop : 0.430706E+02 - epilogue : 0.873750E-01 - total : 0.447526E+02 - cputime/step: 0.506712E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.198421E+01 + main loop : 0.106679E+03 + epilogue : 0.866800E-01 + total : 0.108750E+03 + cputime/step: 0.124045E+01 ( 86 evalulations, 38 linesearches) Time spent doing total step percent - total time : 0.447546E+02 0.526524E+00 100.0 % - i/o time : 0.194693E+00 0.229051E-02 0.4 % - FFTs : 0.757990E+01 0.891754E-01 16.9 % - dot products : 0.326786E+00 0.384454E-02 0.7 % - geodesic : 0.402703E+00 0.473768E-02 0.9 % - ffm_dgemm : 0.363181E-01 0.427272E-03 0.1 % - fmf_dgemm : 0.311731E+00 0.366743E-02 0.7 % - mmm_dgemm : 0.697996E-03 0.821172E-05 0.0 % - m_diagonalize : 0.100897E-02 0.118702E-04 0.0 % - exchange correlation : 0.125228E+02 0.147327E+00 28.0 % - local pseudopotentials : 0.247800E-02 0.291529E-04 0.0 % - non-local pseudopotentials : 0.319225E+00 0.375559E-02 0.7 % - hartree potentials : 0.642665E+00 0.756076E-02 1.4 % - ion-ion interaction : 0.932700E-02 0.109729E-03 0.0 % - structure factors : 0.499597E-01 0.587761E-03 0.1 % - phase factors : 0.109990E-04 0.129400E-06 0.0 % - masking and packing : 0.368439E+01 0.433458E-01 8.2 % - queue fft : 0.216494E+02 0.254699E+00 48.4 % - queue fft (serial) : 0.759287E+01 0.893279E-01 17.0 % - queue fft (message passing): 0.131751E+02 0.155001E+00 29.4 % - HFX potential : 0.211006E+02 0.248243E+00 47.1 % - non-local psp FFM : 0.152260E+00 0.179129E-02 0.3 % - non-local psp FMF : 0.113495E+00 0.133524E-02 0.3 % - non-local psp FFM A : 0.453408E-01 0.533421E-03 0.1 % - non-local psp FFM B : 0.547130E-01 0.643683E-03 0.1 % + total time : 0.108751E+03 0.126455E+01 100.0 % + i/o time : 0.191461E+00 0.222629E-02 0.2 % + FFTs : 0.243621E+02 0.283280E+00 22.4 % + dot products : 0.425271E+00 0.494501E-02 0.4 % + geodesic : 0.368538E+00 0.428533E-02 0.3 % + ffm_dgemm : 0.592811E-01 0.689315E-03 0.1 % + fmf_dgemm : 0.227982E+00 0.265095E-02 0.2 % + mmm_dgemm : 0.880000E-03 0.102326E-04 0.0 % + m_diagonalize : 0.101197E-02 0.117671E-04 0.0 % + exchange correlation : 0.295775E+02 0.343924E+00 27.2 % + local pseudopotentials : 0.304700E-02 0.354302E-04 0.0 % + non-local pseudopotentials : 0.323449E+00 0.376103E-02 0.3 % + hartree potentials : 0.799111E+00 0.929199E-02 0.7 % + ion-ion interaction : 0.116850E-01 0.135872E-03 0.0 % + structure factors : 0.738357E-01 0.858554E-03 0.1 % + phase factors : 0.899900E-05 0.104640E-06 0.0 % + masking and packing : 0.408934E+01 0.475505E-01 3.8 % + queue fft : 0.639429E+02 0.743522E+00 58.8 % + queue fft (serial) : 0.472719E+02 0.549673E+00 43.5 % + queue fft (message passing): 0.156212E+02 0.181642E+00 14.4 % + HFX potential : 0.534307E+02 0.621288E+00 49.1 % + non-local psp FFM : 0.188225E+00 0.218866E-02 0.2 % + non-local psp FMF : 0.621130E-01 0.722244E-03 0.1 % + non-local psp FFM A : 0.510288E-01 0.593358E-03 0.0 % + non-local psp FFM B : 0.897050E-01 0.104308E-02 0.1 % == HFX Counters == - HFX Evalulations = 85 + HFX Evalulations = 86 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:16:14 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:20:21 2022 <<< Line search: step= 1.00 grad=-9.8D-03 hess= 8.5D-03 energy= -17.142279 mode=downhill - new step= 0.58 predicted energy= -17.143800 + new step= 0.58 predicted energy= -17.143798 -------- Step 1 @@ -1863,9 +1865,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.10104297 -0.00000000 - 2 H 1.0000 -0.75576332 0.48877149 0.00000000 - 3 H 1.0000 0.75576332 0.48877149 0.00000000 + 1 O 8.0000 -0.00000000 -0.10104724 0.00000000 + 2 H 1.0000 -0.75576042 0.48877362 -0.00000000 + 3 H 1.0000 0.75576043 0.48877362 -0.00000000 Atomic Mass ----------- @@ -1874,13 +1876,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1818977156 + Effective nuclear repulsion energy (a.u.) 9.1818837591 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000600 0.3197400986 -0.0000000000 + -0.0000000592 0.3196835956 0.0000000000 **************************************************** * * @@ -1897,14 +1899,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:16:14 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:20:21 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1960,8 +1962,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1978,43 +1980,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:16:15 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:20:23 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714357327E+02 -0.12419E-03 0.10295E-01 - 20 -0.1714382594E+02 -0.38848E-05 0.16498E-04 - 30 -0.1714383740E+02 -0.22624E-06 0.29362E-06 - 40 -0.1714383777E+02 -0.89539E-07 0.42953E-08 + 10 -0.1714357318E+02 -0.12417E-03 0.10293E-01 + 20 -0.1714382580E+02 -0.38839E-05 0.16495E-04 + 30 -0.1714383726E+02 -0.22619E-06 0.29354E-06 + 40 -0.1714383764E+02 -0.89521E-07 0.42946E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:16:52 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:21:58 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714383777E+02 ( -0.57146E+01/ion) - total orbital energy: -0.4544788509E+01 ( -0.11362E+01/electron) - hartree energy : 0.1683463808E+02 ( 0.42087E+01/electron) - exc-corr energy : -0.3428937107E+01 ( -0.85723E+00/electron) - HF exchange energy : -0.7853165219E+00 ( -0.19633E+00/electron) - ion-ion energy : 0.2446760241E+01 ( 0.81559E+00/ion) + total energy : -0.1714383764E+02 ( -0.57146E+01/ion) + total orbital energy: -0.4544786632E+01 ( -0.11362E+01/electron) + hartree energy : 0.1683462898E+02 ( 0.42087E+01/electron) + exc-corr energy : -0.3428935843E+01 ( -0.85723E+00/electron) + HF exchange energy : -0.7853161686E+00 ( -0.19633E+00/electron) + ion-ion energy : 0.2446750126E+01 ( 0.81558E+00/ion) - kinetic (planewave) : 0.1221192459E+02 ( 0.30530E+01/electron) - V_local (planewave) : -0.4324544221E+02 ( -0.10811E+02/electron) - V_nl (planewave) : -0.1177464844E+01 ( -0.29437E+00/electron) - V_Coul (planewave) : 0.3366927616E+02 ( 0.84173E+01/electron) - V_xc. (planewave) : -0.4432449160E+01 ( -0.11081E+01/electron) - K.S. HFX energy : -0.1570633044E+01 ( -0.39266E+00/electron) - Virial Coefficient : -0.1243545188E+01 + kinetic (planewave) : 0.1221191630E+02 ( 0.30530E+01/electron) + V_local (planewave) : -0.4324542019E+02 ( -0.10811E+02/electron) + V_nl (planewave) : -0.1177460846E+01 ( -0.29437E+00/electron) + V_Coul (planewave) : 0.3366925796E+02 ( 0.84173E+01/electron) + V_xc. (planewave) : -0.4432447521E+01 ( -0.11081E+01/electron) + K.S. HFX energy : -0.1570632337E+01 ( -0.39266E+00/electron) + Virial Coefficient : -0.1243545257E+01 orbital energies: -0.3169604E+00 ( -8.625eV) - -0.3950955E+00 ( -10.751eV) - -0.5364970E+00 ( -14.599eV) + -0.3950969E+00 ( -10.751eV) + -0.5364948E+00 ( -14.599eV) -0.1023841E+01 ( -27.860eV) - Total PSPW energy : -0.1714383777E+02 + Total PSPW energy : -0.1714383764E+02 === Spin Contamination === @@ -2029,7 +2031,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0035, 0.0000 ) spin down ( -0.0000, -0.0035, 0.0000 ) total ( -0.0000, -0.0035, 0.0000 ) -ionic ( -0.0000, 0.0877, 0.0000 ) +ionic ( -0.0000, 0.0877, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2043,14 +2045,14 @@ Translation force removed: ( 0.00000 0.01660 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.007013 0.000000 ) - 2 H ( 0.013398 -0.028044 -0.000000 ) - 3 H ( -0.013398 -0.028044 -0.000000 ) - C.O.M. ( 0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.007014 0.000000 ) + 2 H ( 0.013398 -0.028048 -0.000000 ) + 3 H ( -0.013398 -0.028048 -0.000000 ) + C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.445106E-01 - |F|/nion = 0.148369E-01 - max|Fatom|= 0.310806E-01 ( 1.598eV/Angstrom) + |F| = 0.445155E-01 + |F|/nion = 0.148385E-01 + max|Fatom|= 0.310840E-01 ( 1.598eV/Angstrom) @@ -2063,50 +2065,50 @@ Translation force removed: ( 0.00000 0.01660 0.00000) == Timing == cputime in seconds - prologue : 0.160506E+01 - main loop : 0.372054E+02 - epilogue : 0.883320E-01 - total : 0.388988E+02 - cputime/step: 0.496073E+00 ( 75 evalulations, 33 linesearches) + prologue : 0.162584E+01 + main loop : 0.953183E+02 + epilogue : 0.747320E-01 + total : 0.970188E+02 + cputime/step: 0.125419E+01 ( 76 evalulations, 33 linesearches) Time spent doing total step percent - total time : 0.389010E+02 0.518680E+00 100.0 % - i/o time : 0.207592E+00 0.276789E-02 0.5 % - FFTs : 0.656855E+01 0.875807E-01 16.9 % - dot products : 0.270895E+00 0.361194E-02 0.7 % - geodesic : 0.329558E+00 0.439411E-02 0.8 % - ffm_dgemm : 0.310591E-01 0.414121E-03 0.1 % - fmf_dgemm : 0.266481E+00 0.355307E-02 0.7 % - mmm_dgemm : 0.599995E-03 0.799993E-05 0.0 % - m_diagonalize : 0.859968E-03 0.114662E-04 0.0 % - exchange correlation : 0.108602E+02 0.144803E+00 27.9 % - local pseudopotentials : 0.539900E-02 0.719867E-04 0.0 % - non-local pseudopotentials : 0.267680E+00 0.356907E-02 0.7 % - hartree potentials : 0.562460E+00 0.749946E-02 1.4 % - ion-ion interaction : 0.132740E-01 0.176987E-03 0.0 % - structure factors : 0.447717E-01 0.596957E-03 0.1 % - phase factors : 0.700000E-05 0.933333E-07 0.0 % - masking and packing : 0.314187E+01 0.418915E-01 8.1 % - queue fft : 0.186960E+02 0.249281E+00 48.1 % - queue fft (serial) : 0.662740E+01 0.883653E-01 17.0 % - queue fft (message passing): 0.113087E+02 0.150783E+00 29.1 % - HFX potential : 0.182494E+02 0.243325E+00 46.9 % - non-local psp FFM : 0.125042E+00 0.166723E-02 0.3 % - non-local psp FMF : 0.951230E-01 0.126831E-02 0.2 % - non-local psp FFM A : 0.393698E-01 0.524931E-03 0.1 % - non-local psp FFM B : 0.432420E-01 0.576560E-03 0.1 % + total time : 0.970199E+02 0.127658E+01 100.0 % + i/o time : 0.188100E+00 0.247500E-02 0.2 % + FFTs : 0.216915E+02 0.285415E+00 22.4 % + dot products : 0.361505E+00 0.475665E-02 0.4 % + geodesic : 0.287003E+00 0.377635E-02 0.3 % + ffm_dgemm : 0.511711E-01 0.673304E-03 0.1 % + fmf_dgemm : 0.196975E+00 0.259177E-02 0.2 % + mmm_dgemm : 0.767999E-03 0.101052E-04 0.0 % + m_diagonalize : 0.861972E-03 0.113417E-04 0.0 % + exchange correlation : 0.264051E+02 0.347436E+00 27.2 % + local pseudopotentials : 0.704100E-02 0.926447E-04 0.0 % + non-local pseudopotentials : 0.305095E+00 0.401441E-02 0.3 % + hartree potentials : 0.747748E+00 0.983879E-02 0.8 % + ion-ion interaction : 0.159510E-01 0.209882E-03 0.0 % + structure factors : 0.712887E-01 0.938009E-03 0.1 % + phase factors : 0.799900E-05 0.105250E-06 0.0 % + masking and packing : 0.369174E+01 0.485756E-01 3.8 % + queue fft : 0.571963E+02 0.752583E+00 59.0 % + queue fft (serial) : 0.421584E+02 0.554716E+00 43.5 % + queue fft (message passing): 0.140966E+02 0.185482E+00 14.5 % + HFX potential : 0.480372E+02 0.632068E+00 49.5 % + non-local psp FFM : 0.170435E+00 0.224257E-02 0.2 % + non-local psp FMF : 0.581320E-01 0.764895E-03 0.1 % + non-local psp FFM A : 0.460428E-01 0.605826E-03 0.0 % + non-local psp FFM B : 0.818040E-01 0.107637E-02 0.1 % == HFX Counters == - HFX Evalulations = 75 + HFX Evalulations = 76 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:16:53 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:21:58 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.14383777 -2.9D-03 0.02804 0.01484 0.05898 0.10438 197.2 +@ 1 -17.14383764 -2.9D-03 0.02805 0.01484 0.05898 0.10439 506.3 **************************************************** @@ -2124,14 +2126,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:16:53 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:21:58 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2187,8 +2189,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2205,43 +2207,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:16:54 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:22:00 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714400597E+02 -0.90724E-04 0.10277E-01 - 20 -0.1714419442E+02 -0.24912E-05 0.83950E-05 - 30 -0.1714420077E+02 -0.11127E-06 0.27304E-06 - 40 -0.1714420086E+02 -0.83946E-07 0.34652E-09 + 10 -0.1714400598E+02 -0.90738E-04 0.10279E-01 + 20 -0.1714419445E+02 -0.24915E-05 0.83958E-05 + 30 -0.1714420080E+02 -0.11128E-06 0.27306E-06 + 40 -0.1714420088E+02 -0.83950E-07 0.34652E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:17:29 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:23:29 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714420086E+02 ( -0.57147E+01/ion) - total orbital energy: -0.4618468550E+01 ( -0.11546E+01/electron) - hartree energy : 0.1704923455E+02 ( 0.42623E+01/electron) - exc-corr energy : -0.3458366546E+01 ( -0.86459E+00/electron) - HF exchange energy : -0.7934680344E+00 ( -0.19837E+00/electron) - ion-ion energy : 0.2717562557E+01 ( 0.90585E+00/ion) + total energy : -0.1714420088E+02 ( -0.57147E+01/ion) + total orbital energy: -0.4618468108E+01 ( -0.11546E+01/electron) + hartree energy : 0.1704923227E+02 ( 0.42623E+01/electron) + exc-corr energy : -0.3458366223E+01 ( -0.86459E+00/electron) + HF exchange energy : -0.7934679462E+00 ( -0.19837E+00/electron) + ion-ion energy : 0.2717559983E+01 ( 0.90585E+00/ion) - kinetic (planewave) : 0.1237545169E+02 ( 0.30939E+01/electron) - V_local (planewave) : -0.4379203409E+02 ( -0.10948E+02/electron) - V_nl (planewave) : -0.1242580978E+01 ( -0.31065E+00/electron) - V_Coul (planewave) : 0.3409846910E+02 ( 0.85246E+01/electron) - V_xc. (planewave) : -0.4470838202E+01 ( -0.11177E+01/electron) - K.S. HFX energy : -0.1586936069E+01 ( -0.39673E+00/electron) - Virial Coefficient : -0.1244963381E+01 + kinetic (planewave) : 0.1237544930E+02 ( 0.30939E+01/electron) + V_local (planewave) : -0.4379202850E+02 ( -0.10948E+02/electron) + V_nl (planewave) : -0.1242579760E+01 ( -0.31064E+00/electron) + V_Coul (planewave) : 0.3409846453E+02 ( 0.85246E+01/electron) + V_xc. (planewave) : -0.4470837783E+01 ( -0.11177E+01/electron) + K.S. HFX energy : -0.1586935892E+01 ( -0.39673E+00/electron) + Virial Coefficient : -0.1244963406E+01 orbital energies: -0.3193952E+00 ( -8.691eV) - -0.3937304E+00 ( -10.714eV) - -0.5570458E+00 ( -15.158eV) + -0.3937309E+00 ( -10.714eV) + -0.5570450E+00 ( -15.158eV) -0.1039063E+01 ( -28.275eV) - Total PSPW energy : -0.1714420086E+02 + Total PSPW energy : -0.1714420088E+02 === Spin Contamination === @@ -2256,7 +2258,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0297, 0.0000 ) spin down ( -0.0000, 0.0297, 0.0000 ) total ( -0.0000, 0.0297, 0.0000 ) -ionic ( -0.0000, 0.1183, 0.0000 ) +ionic ( -0.0000, 0.1183, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2273,46 +2275,46 @@ mu = ( 0.0000, 0.7083, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.158976E+01 - main loop : 0.352060E+02 - epilogue : 0.872840E-01 - total : 0.368831E+02 - cputime/step: 0.495859E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.163095E+01 + main loop : 0.891701E+02 + epilogue : 0.727750E-01 + total : 0.908738E+02 + cputime/step: 0.125592E+01 ( 71 evalulations, 31 linesearches) Time spent doing total step percent - total time : 0.368850E+02 0.519507E+00 100.0 % - i/o time : 0.187053E+00 0.263455E-02 0.5 % - FFTs : 0.621305E+01 0.875078E-01 16.8 % - dot products : 0.243060E+00 0.342338E-02 0.7 % - geodesic : 0.311306E+00 0.438459E-02 0.8 % - ffm_dgemm : 0.292791E-01 0.412381E-03 0.1 % - fmf_dgemm : 0.251180E+00 0.353774E-02 0.7 % - mmm_dgemm : 0.556997E-03 0.784503E-05 0.0 % - m_diagonalize : 0.800975E-03 0.112813E-04 0.0 % - exchange correlation : 0.103311E+02 0.145509E+00 28.0 % - local pseudopotentials : 0.226600E-02 0.319155E-04 0.0 % - non-local pseudopotentials : 0.243604E+00 0.343104E-02 0.7 % - hartree potentials : 0.529011E+00 0.745086E-02 1.4 % - ion-ion interaction : 0.936600E-02 0.131915E-03 0.0 % - structure factors : 0.393787E-01 0.554630E-03 0.1 % - phase factors : 0.900000E-05 0.126761E-06 0.0 % - masking and packing : 0.299747E+01 0.422178E-01 8.1 % - queue fft : 0.176744E+02 0.248935E+00 47.9 % - queue fft (serial) : 0.623951E+01 0.878805E-01 16.9 % - queue fft (message passing): 0.107075E+02 0.150810E+00 29.0 % - HFX potential : 0.172653E+02 0.243173E+00 46.8 % - non-local psp FFM : 0.113339E+00 0.159632E-02 0.3 % - non-local psp FMF : 0.903760E-01 0.127290E-02 0.2 % - non-local psp FFM A : 0.356018E-01 0.501434E-03 0.1 % - non-local psp FFM B : 0.389430E-01 0.548493E-03 0.1 % + total time : 0.908749E+02 0.127993E+01 100.0 % + i/o time : 0.193713E+00 0.272835E-02 0.2 % + FFTs : 0.203678E+02 0.286870E+00 22.4 % + dot products : 0.331936E+00 0.467516E-02 0.4 % + geodesic : 0.268079E+00 0.377576E-02 0.3 % + ffm_dgemm : 0.483011E-01 0.680297E-03 0.1 % + fmf_dgemm : 0.184408E+00 0.259729E-02 0.2 % + mmm_dgemm : 0.730000E-03 0.102817E-04 0.0 % + m_diagonalize : 0.808972E-03 0.113940E-04 0.0 % + exchange correlation : 0.247349E+02 0.348379E+00 27.2 % + local pseudopotentials : 0.267400E-02 0.376620E-04 0.0 % + non-local pseudopotentials : 0.269068E+00 0.378969E-02 0.3 % + hartree potentials : 0.691276E+00 0.973628E-02 0.8 % + ion-ion interaction : 0.104030E-01 0.146521E-03 0.0 % + structure factors : 0.617107E-01 0.869165E-03 0.1 % + phase factors : 0.699900E-05 0.985775E-07 0.0 % + masking and packing : 0.345229E+01 0.486238E-01 3.8 % + queue fft : 0.533439E+02 0.751323E+00 58.7 % + queue fft (serial) : 0.391862E+02 0.551919E+00 43.1 % + queue fft (message passing): 0.132535E+02 0.186669E+00 14.6 % + HFX potential : 0.448071E+02 0.631085E+00 49.3 % + non-local psp FFM : 0.155329E+00 0.218773E-02 0.2 % + non-local psp FMF : 0.524510E-01 0.738746E-03 0.1 % + non-local psp FFM A : 0.417028E-01 0.587364E-03 0.0 % + non-local psp FFM B : 0.743390E-01 0.104703E-02 0.1 % == HFX Counters == HFX Evalulations = 71 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:17:29 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:23:29 2022 <<< Line search: step= 1.00 grad=-2.6D-03 hess= 2.2D-03 energy= -17.144201 mode=downhill new step= 0.58 predicted energy= -17.144582 @@ -2329,9 +2331,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08596645 -0.00000000 - 2 H 1.0000 -0.74609616 0.48123322 0.00000000 - 3 H 1.0000 0.74609616 0.48123322 0.00000000 + 1 O 8.0000 -0.00000000 -0.08596823 0.00000000 + 2 H 1.0000 -0.74609381 0.48123411 -0.00000000 + 3 H 1.0000 0.74609381 0.48123411 -0.00000000 Atomic Mass ----------- @@ -2340,13 +2342,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3886534063 + Effective nuclear repulsion energy (a.u.) 9.3886569812 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000401 0.5191736139 0.0000000000 + -0.0000000397 0.5191500717 -0.0000000000 **************************************************** * * @@ -2363,14 +2365,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:17:29 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:23:29 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2426,8 +2428,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2444,14 +2446,14 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:17:31 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:23:31 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714456967E+02 -0.15789E-04 0.18101E-02 - 20 -0.1714460237E+02 -0.41512E-06 0.14314E-05 - 30 -0.1714460322E+02 -0.77289E-07 0.21894E-07 + 10 -0.1714456967E+02 -0.15789E-04 0.18102E-02 + 20 -0.1714460237E+02 -0.41510E-06 0.14313E-05 + 30 -0.1714460322E+02 -0.77283E-07 0.21892E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:17:59 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:24:43 2022 <<< == Summary Of Results == @@ -2459,25 +2461,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460322E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587369396E+01 ( -0.11468E+01/electron) - hartree energy : 0.1695835285E+02 ( 0.42396E+01/electron) - exc-corr energy : -0.3445833832E+01 ( -0.86146E+00/electron) - HF exchange energy : -0.7900096278E+00 ( -0.19750E+00/electron) - ion-ion energy : 0.2602450810E+01 ( 0.86748E+00/ion) + total orbital energy: -0.4587370720E+01 ( -0.11468E+01/electron) + hartree energy : 0.1695835461E+02 ( 0.42396E+01/electron) + exc-corr energy : -0.3445834059E+01 ( -0.86146E+00/electron) + HF exchange energy : -0.7900096908E+00 ( -0.19750E+00/electron) + ion-ion energy : 0.2602453751E+01 ( 0.86748E+00/ion) - kinetic (planewave) : 0.1230520965E+02 ( 0.30763E+01/electron) - V_local (planewave) : -0.4356012378E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214649288E+01 ( -0.30366E+00/electron) - V_Coul (planewave) : 0.3391670571E+02 ( 0.84792E+01/electron) - V_xc. (planewave) : -0.4454492427E+01 ( -0.11136E+01/electron) - K.S. HFX energy : -0.1580019256E+01 ( -0.39500E+00/electron) - Virial Coefficient : -0.1244396498E+01 + kinetic (planewave) : 0.1230520996E+02 ( 0.30763E+01/electron) + V_local (planewave) : -0.4356012884E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214648947E+01 ( -0.30366E+00/electron) + V_Coul (planewave) : 0.3391670922E+02 ( 0.84792E+01/electron) + V_xc. (planewave) : -0.4454492727E+01 ( -0.11136E+01/electron) + K.S. HFX energy : -0.1580019382E+01 ( -0.39500E+00/electron) + Virial Coefficient : -0.1244396589E+01 orbital energies: - -0.3183888E+00 ( -8.664eV) - -0.3943666E+00 ( -10.731eV) - -0.5482859E+00 ( -14.920eV) - -0.1032643E+01 ( -28.100eV) + -0.3183889E+00 ( -8.664eV) + -0.3943675E+00 ( -10.731eV) + -0.5482852E+00 ( -14.920eV) + -0.1032644E+01 ( -28.100eV) Total PSPW energy : -0.1714460322E+02 @@ -2494,7 +2496,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( -0.0000, 0.1055, 0.0000 ) +ionic ( -0.0000, 0.1055, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2509,13 +2511,13 @@ Translation force removed: ( 0.00000 0.00022 0.00000) ============= Ion Gradients ================= Ion Forces: 1 O ( 0.000000 0.000052 0.000000 ) - 2 H ( 0.000191 -0.000207 -0.000000 ) - 3 H ( -0.000191 -0.000207 -0.000000 ) + 2 H ( 0.000190 -0.000208 -0.000000 ) + 3 H ( -0.000190 -0.000208 -0.000000 ) C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.402109E-03 - |F|/nion = 0.134036E-03 - max|Fatom|= 0.281969E-03 ( 0.014eV/Angstrom) + |F| = 0.402119E-03 + |F|/nion = 0.134040E-03 + max|Fatom|= 0.281959E-03 ( 0.014eV/Angstrom) @@ -2528,50 +2530,50 @@ Translation force removed: ( 0.00000 0.00022 0.00000) == Timing == cputime in seconds - prologue : 0.156376E+01 - main loop : 0.279929E+02 - epilogue : 0.925060E-01 - total : 0.296492E+02 - cputime/step: 0.491104E+00 ( 57 evalulations, 25 linesearches) + prologue : 0.155154E+01 + main loop : 0.727969E+02 + epilogue : 0.790460E-01 + total : 0.744275E+02 + cputime/step: 0.127714E+01 ( 57 evalulations, 25 linesearches) Time spent doing total step percent - total time : 0.296511E+02 0.520195E+00 100.0 % - i/o time : 0.194698E+00 0.341575E-02 0.7 % - FFTs : 0.489301E+01 0.858424E-01 16.5 % - dot products : 0.194872E+00 0.341881E-02 0.7 % - geodesic : 0.242885E+00 0.426114E-02 0.8 % - ffm_dgemm : 0.220941E-01 0.387615E-03 0.1 % - fmf_dgemm : 0.197743E+00 0.346917E-02 0.7 % - mmm_dgemm : 0.408000E-03 0.715789E-05 0.0 % - m_diagonalize : 0.654977E-03 0.114908E-04 0.0 % - exchange correlation : 0.816513E+01 0.143248E+00 27.5 % - local pseudopotentials : 0.547500E-02 0.960526E-04 0.0 % - non-local pseudopotentials : 0.200245E+00 0.351307E-02 0.7 % - hartree potentials : 0.438899E+00 0.769998E-02 1.5 % - ion-ion interaction : 0.112990E-01 0.198228E-03 0.0 % - structure factors : 0.359468E-01 0.630645E-03 0.1 % - phase factors : 0.109990E-04 0.192965E-06 0.0 % - masking and packing : 0.238919E+01 0.419156E-01 8.1 % - queue fft : 0.140994E+02 0.247358E+00 47.6 % - queue fft (serial) : 0.498640E+01 0.874807E-01 16.8 % - queue fft (message passing): 0.854417E+01 0.149898E+00 28.8 % - HFX potential : 0.138137E+02 0.242345E+00 46.6 % - non-local psp FFM : 0.903711E-01 0.158546E-02 0.3 % - non-local psp FMF : 0.726030E-01 0.127374E-02 0.2 % - non-local psp FFM A : 0.288739E-01 0.506559E-03 0.1 % - non-local psp FFM B : 0.316130E-01 0.554614E-03 0.1 % + total time : 0.744284E+02 0.130576E+01 100.0 % + i/o time : 0.180424E+00 0.316533E-02 0.2 % + FFTs : 0.165955E+02 0.291149E+00 22.3 % + dot products : 0.284603E+00 0.499304E-02 0.4 % + geodesic : 0.239008E+00 0.419312E-02 0.3 % + ffm_dgemm : 0.436461E-01 0.765720E-03 0.1 % + fmf_dgemm : 0.163000E+00 0.285964E-02 0.2 % + mmm_dgemm : 0.612000E-03 0.107368E-04 0.0 % + m_diagonalize : 0.724978E-03 0.127189E-04 0.0 % + exchange correlation : 0.201442E+02 0.353407E+00 27.1 % + local pseudopotentials : 0.710800E-02 0.124702E-03 0.0 % + non-local pseudopotentials : 0.227461E+00 0.399054E-02 0.3 % + hartree potentials : 0.582184E+00 0.102138E-01 0.8 % + ion-ion interaction : 0.143900E-01 0.252456E-03 0.0 % + structure factors : 0.554258E-01 0.972382E-03 0.1 % + phase factors : 0.899900E-05 0.157877E-06 0.0 % + masking and packing : 0.285264E+01 0.500462E-01 3.8 % + queue fft : 0.434728E+02 0.762681E+00 58.4 % + queue fft (serial) : 0.318029E+02 0.557946E+00 42.7 % + queue fft (message passing): 0.109271E+02 0.191703E+00 14.7 % + HFX potential : 0.364106E+02 0.638782E+00 48.9 % + non-local psp FFM : 0.126764E+00 0.222393E-02 0.2 % + non-local psp FMF : 0.427740E-01 0.750421E-03 0.1 % + non-local psp FFM A : 0.338459E-01 0.593787E-03 0.0 % + non-local psp FFM B : 0.608090E-01 0.106682E-02 0.1 % == HFX Counters == HFX Evalulations = 57 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:17:59 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:24:43 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.14460322 -7.7D-04 0.00021 0.00013 0.01447 0.02849 263.8 +@ 2 -17.14460322 -7.7D-04 0.00021 0.00013 0.01447 0.02850 671.6 ok ok **************************************************** @@ -2589,14 +2591,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:17:59 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:24:43 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2652,8 +2654,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2670,12 +2672,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:01 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:24:45 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460334E+02 -0.75712E-07 0.38394E-07 + 10 -0.1714460334E+02 -0.75426E-07 0.39092E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:05 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:24:56 2022 <<< == Summary Of Results == @@ -2683,24 +2685,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460334E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4588390418E+01 ( -0.11471E+01/electron) - hartree energy : 0.1695918402E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445954007E+01 ( -0.86149E+00/electron) - HF exchange energy : -0.7900430913E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2604234062E+01 ( 0.86808E+00/ion) + total orbital energy: -0.4588389318E+01 ( -0.11471E+01/electron) + hartree energy : 0.1695918489E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445953908E+01 ( -0.86149E+00/electron) + HF exchange energy : -0.7900430779E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2604233864E+01 ( 0.86808E+00/ion) - kinetic (planewave) : 0.1230577963E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356291985E+02 ( -0.10891E+02/electron) - V_nl (planewave) : -0.1214884111E+01 ( -0.30372E+00/electron) - V_Coul (planewave) : 0.3391836805E+02 ( 0.84796E+01/electron) - V_xc. (planewave) : -0.4454647951E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580086183E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244462710E+01 + kinetic (planewave) : 0.1230578014E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356292100E+02 ( -0.10891E+02/electron) + V_nl (planewave) : -0.1214884249E+01 ( -0.30372E+00/electron) + V_Coul (planewave) : 0.3391836977E+02 ( 0.84796E+01/electron) + V_xc. (planewave) : -0.4454647827E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580086156E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244462612E+01 orbital energies: - -0.3184774E+00 ( -8.666eV) - -0.3944843E+00 ( -10.735eV) - -0.5483969E+00 ( -14.923eV) + -0.3184771E+00 ( -8.666eV) + -0.3944842E+00 ( -10.735eV) + -0.5483968E+00 ( -14.923eV) -0.1032837E+01 ( -28.105eV) Total PSPW energy : -0.1714460334E+02 @@ -2718,13 +2720,13 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( 0.0000, 0.1055, 0.0000 ) +ionic ( 0.0000, 0.1055, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7177, -0.0000 ) au -|mu| = 0.7177 au, 1.8241 Debye +|mu| = 0.7177 au, 1.8242 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -2735,49 +2737,49 @@ mu = ( 0.0000, 0.7177, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159176E+01 - main loop : 0.389512E+01 - epilogue : 0.937720E-01 - total : 0.558065E+01 - cputime/step: 0.486890E+00 ( 8 evalulations, 3 linesearches) + prologue : 0.161170E+01 + main loop : 0.109695E+02 + epilogue : 0.983550E-01 + total : 0.126795E+02 + cputime/step: 0.137119E+01 ( 8 evalulations, 3 linesearches) Time spent doing total step percent - total time : 0.558263E+01 0.697829E+00 100.0 % - i/o time : 0.195012E+00 0.243765E-01 3.5 % - FFTs : 0.696169E+00 0.870211E-01 12.5 % - dot products : 0.251159E-01 0.313949E-02 0.4 % - geodesic : 0.262620E-01 0.328275E-02 0.5 % - ffm_dgemm : 0.264501E-02 0.330626E-03 0.0 % - fmf_dgemm : 0.220380E-01 0.275475E-02 0.4 % - mmm_dgemm : 0.460000E-04 0.575000E-05 0.0 % - m_diagonalize : 0.969980E-04 0.121248E-04 0.0 % - exchange correlation : 0.113258E+01 0.141572E+00 20.3 % - local pseudopotentials : 0.239600E-02 0.299500E-03 0.0 % - non-local pseudopotentials : 0.272840E-01 0.341050E-02 0.5 % - hartree potentials : 0.132392E+00 0.165490E-01 2.4 % - ion-ion interaction : 0.226100E-02 0.282625E-03 0.0 % - structure factors : 0.617397E-02 0.771747E-03 0.1 % - phase factors : 0.109990E-04 0.137488E-05 0.0 % - masking and packing : 0.346975E+00 0.433718E-01 6.2 % - queue fft : 0.194209E+01 0.242762E+00 34.8 % - queue fft (serial) : 0.685675E+00 0.857093E-01 12.3 % - queue fft (message passing): 0.117769E+01 0.147211E+00 21.1 % - HFX potential : 0.190032E+01 0.237540E+00 34.0 % - non-local psp FFM : 0.129230E-01 0.161538E-02 0.2 % - non-local psp FMF : 0.991500E-02 0.123937E-02 0.2 % - non-local psp FFM A : 0.419799E-02 0.524748E-03 0.1 % - non-local psp FFM B : 0.457600E-02 0.572000E-03 0.1 % + total time : 0.126807E+02 0.158508E+01 100.0 % + i/o time : 0.220135E+00 0.275169E-01 1.7 % + FFTs : 0.251778E+01 0.314722E+00 19.9 % + dot products : 0.399989E-01 0.499987E-02 0.3 % + geodesic : 0.289330E-01 0.361662E-02 0.2 % + ffm_dgemm : 0.602501E-02 0.753126E-03 0.0 % + fmf_dgemm : 0.215360E-01 0.269200E-02 0.2 % + mmm_dgemm : 0.930000E-04 0.116250E-04 0.0 % + m_diagonalize : 0.979990E-04 0.122499E-04 0.0 % + exchange correlation : 0.296012E+01 0.370015E+00 23.3 % + local pseudopotentials : 0.278000E-02 0.347500E-03 0.0 % + non-local pseudopotentials : 0.338080E-01 0.422600E-02 0.3 % + hartree potentials : 0.203519E+00 0.254399E-01 1.6 % + ion-ion interaction : 0.281500E-02 0.351875E-03 0.0 % + structure factors : 0.924896E-02 0.115612E-02 0.1 % + phase factors : 0.899900E-05 0.112487E-05 0.0 % + masking and packing : 0.476109E+00 0.595136E-01 3.8 % + queue fft : 0.654481E+01 0.818102E+00 51.6 % + queue fft (serial) : 0.469243E+01 0.586554E+00 37.0 % + queue fft (message passing): 0.173765E+01 0.217207E+00 13.7 % + HFX potential : 0.547855E+01 0.684819E+00 43.2 % + non-local psp FFM : 0.183340E-01 0.229175E-02 0.1 % + non-local psp FMF : 0.723500E-02 0.904375E-03 0.1 % + non-local psp FFM A : 0.495798E-02 0.619748E-03 0.0 % + non-local psp FFM B : 0.902600E-02 0.112825E-02 0.1 % == HFX Counters == HFX Evalulations = 8 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:05 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:24:56 2022 <<< Line search: - step= 1.00 grad=-2.1D-07 hess= 8.0D-08 energy= -17.144603 mode=downhill - new step= 1.29 predicted energy= -17.144603 + step= 1.00 grad=-2.1D-07 hess= 7.9D-08 energy= -17.144603 mode=downhill + new step= 1.30 predicted energy= -17.144603 -------- Step 3 @@ -2791,9 +2793,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.08596347 -0.00000000 - 2 H 1.0000 -0.74572766 0.48123174 0.00000000 - 3 H 1.0000 0.74572765 0.48123173 0.00000000 + 1 O 8.0000 0.00000000 -0.08596308 0.00000000 + 2 H 1.0000 -0.74572614 0.48123154 -0.00000000 + 3 H 1.0000 0.74572614 0.48123154 -0.00000000 Atomic Mass ----------- @@ -2802,13 +2804,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3916830964 + Effective nuclear repulsion energy (a.u.) 9.3916988988 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000282 0.5192129923 0.0000000000 + 0.0000000282 0.5192181749 -0.0000000000 **************************************************** * * @@ -2825,14 +2827,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:05 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:24:56 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2888,8 +2890,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2906,12 +2908,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:06 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:24:58 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460330E+02 -0.29466E-07 0.25376E-09 + 10 -0.1714460330E+02 -0.29770E-07 0.26044E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:09 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:04 2022 <<< == Summary Of Results == @@ -2919,25 +2921,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460330E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4588839197E+01 ( -0.11472E+01/electron) - hartree energy : 0.1695926627E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445965446E+01 ( -0.86149E+00/electron) - HF exchange energy : -0.7900461867E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2604758475E+01 ( 0.86825E+00/ion) + total orbital energy: -0.4588849138E+01 ( -0.11472E+01/electron) + hartree energy : 0.1695926840E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445965563E+01 ( -0.86149E+00/electron) + HF exchange energy : -0.7900462308E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2604770466E+01 ( 0.86826E+00/ion) - kinetic (planewave) : 0.1230584326E+02 ( 0.30765E+01/electron) - V_local (planewave) : -0.4356350557E+02 ( -0.10891E+02/electron) - V_nl (planewave) : -0.1214954108E+01 ( -0.30374E+00/electron) - V_Coul (planewave) : 0.3391853254E+02 ( 0.84796E+01/electron) - V_xc. (planewave) : -0.4454662948E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580092373E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244497411E+01 + kinetic (planewave) : 0.1230584460E+02 ( 0.30765E+01/electron) + V_local (planewave) : -0.4356351853E+02 ( -0.10891E+02/electron) + V_nl (planewave) : -0.1214956439E+01 ( -0.30374E+00/electron) + V_Coul (planewave) : 0.3391853680E+02 ( 0.84796E+01/electron) + V_xc. (planewave) : -0.4454663102E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580092462E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244498186E+01 orbital energies: - -0.3185202E+00 ( -8.667eV) - -0.3945327E+00 ( -10.736eV) - -0.5484483E+00 ( -14.924eV) - -0.1032918E+01 ( -28.107eV) + -0.3185210E+00 ( -8.667eV) + -0.3945332E+00 ( -10.736eV) + -0.5484499E+00 ( -14.924eV) + -0.1032920E+01 ( -28.107eV) Total PSPW energy : -0.1714460330E+02 @@ -2954,28 +2956,28 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( 0.0000, 0.1055, 0.0000 ) +ionic ( 0.0000, 0.1055, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7177, -0.0000 ) au -|mu| = 0.7177 au, 1.8241 Debye +|mu| = 0.7177 au, 1.8242 Debye -Translation force removed: ( -0.00000 -0.00028 0.00000) +Translation force removed: ( -0.00000 -0.00030 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000116 0.000000 ) - 2 H ( -0.000304 0.000464 -0.000000 ) - 3 H ( 0.000304 0.000464 -0.000000 ) + 1 O ( -0.000000 -0.000120 0.000000 ) + 2 H ( -0.000308 0.000481 -0.000000 ) + 3 H ( 0.000308 0.000481 -0.000000 ) C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.792274E-03 - |F|/nion = 0.264091E-03 - max|Fatom|= 0.554213E-03 ( 0.028eV/Angstrom) + |F| = 0.816694E-03 + |F|/nion = 0.272231E-03 + max|Fatom|= 0.571216E-03 ( 0.029eV/Angstrom) @@ -2988,50 +2990,50 @@ Translation force removed: ( -0.00000 -0.00028 0.00000) == Timing == cputime in seconds - prologue : 0.168270E+01 - main loop : 0.271598E+01 - epilogue : 0.842270E-01 - total : 0.448291E+01 - cputime/step: 0.543196E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.160483E+01 + main loop : 0.613593E+01 + epilogue : 0.703230E-01 + total : 0.781108E+01 + cputime/step: 0.122719E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.448496E+01 0.896993E+00 100.0 % - i/o time : 0.200256E+00 0.400512E-01 4.5 % - FFTs : 0.459085E+00 0.918170E-01 10.2 % - dot products : 0.227379E-01 0.454758E-02 0.5 % - geodesic : 0.982100E-02 0.196420E-02 0.2 % - ffm_dgemm : 0.114100E-02 0.228200E-03 0.0 % - fmf_dgemm : 0.845098E-02 0.169020E-02 0.2 % - mmm_dgemm : 0.180000E-04 0.360000E-05 0.0 % - m_diagonalize : 0.539990E-04 0.107998E-04 0.0 % - exchange correlation : 0.722868E+00 0.144574E+00 16.1 % - local pseudopotentials : 0.565000E-02 0.113000E-02 0.1 % - non-local pseudopotentials : 0.227610E-01 0.455220E-02 0.5 % - hartree potentials : 0.115177E+00 0.230354E-01 2.6 % - ion-ion interaction : 0.548100E-02 0.109620E-02 0.1 % - structure factors : 0.705198E-02 0.141040E-02 0.2 % - phase factors : 0.899900E-05 0.179980E-05 0.0 % - masking and packing : 0.261267E+00 0.522533E-01 5.8 % - queue fft : 0.140227E+01 0.280454E+00 31.3 % - queue fft (serial) : 0.476774E+00 0.953548E-01 10.6 % - queue fft (message passing): 0.866920E+00 0.173384E+00 19.3 % - HFX potential : 0.139857E+01 0.279714E+00 31.2 % - non-local psp FFM : 0.925000E-02 0.185000E-02 0.2 % - non-local psp FMF : 0.611400E-02 0.122280E-02 0.1 % - non-local psp FFM A : 0.263599E-02 0.527198E-03 0.1 % - non-local psp FFM B : 0.287800E-02 0.575601E-03 0.1 % + total time : 0.781245E+01 0.156249E+01 100.0 % + i/o time : 0.157332E+00 0.314664E-01 2.0 % + FFTs : 0.146044E+01 0.292089E+00 18.7 % + dot products : 0.256839E-01 0.513678E-02 0.3 % + geodesic : 0.722800E-02 0.144560E-02 0.1 % + ffm_dgemm : 0.147500E-02 0.295000E-03 0.0 % + fmf_dgemm : 0.558599E-02 0.111720E-02 0.1 % + mmm_dgemm : 0.250000E-04 0.500000E-05 0.0 % + m_diagonalize : 0.509980E-04 0.101996E-04 0.0 % + exchange correlation : 0.167448E+01 0.334896E+00 21.4 % + local pseudopotentials : 0.694900E-02 0.138980E-02 0.1 % + non-local pseudopotentials : 0.243340E-01 0.486680E-02 0.3 % + hartree potentials : 0.169551E+00 0.339102E-01 2.2 % + ion-ion interaction : 0.725200E-02 0.145040E-02 0.1 % + structure factors : 0.969897E-02 0.193979E-02 0.1 % + phase factors : 0.699900E-05 0.139980E-05 0.0 % + masking and packing : 0.247068E+00 0.494135E-01 3.2 % + queue fft : 0.368496E+01 0.736991E+00 47.2 % + queue fft (serial) : 0.275462E+01 0.550924E+00 35.3 % + queue fft (message passing): 0.871472E+00 0.174294E+00 11.2 % + HFX potential : 0.305653E+01 0.611306E+00 39.1 % + non-local psp FFM : 0.967700E-02 0.193540E-02 0.1 % + non-local psp FMF : 0.312700E-02 0.625400E-03 0.0 % + non-local psp FFM A : 0.267199E-02 0.534398E-03 0.0 % + non-local psp FFM B : 0.475900E-02 0.951800E-03 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:09 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:04 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.14460330 -8.5D-08 0.00046 0.00026 0.00033 0.00070 273.8 +@ 3 -17.14460330 -8.2D-08 0.00048 0.00027 0.00033 0.00069 692.1 ok ok ok **************************************************** @@ -3049,14 +3051,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:09 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:04 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3112,8 +3114,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3130,12 +3132,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:11 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:06 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460337E+02 -0.44859E-07 0.56864E-07 + 10 -0.1714460337E+02 -0.48828E-07 0.63408E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:15 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:15 2022 <<< == Summary Of Results == @@ -3143,24 +3145,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460337E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587537634E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695906238E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445939200E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900382965E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603267520E+01 ( 0.86776E+00/ion) + total orbital energy: -0.4587537667E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695905897E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445938949E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900382124E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603264305E+01 ( 0.86775E+00/ion) - kinetic (planewave) : 0.1230569797E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356190192E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214751832E+01 ( -0.30369E+00/electron) - V_Coul (planewave) : 0.3391812477E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454630026E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580076593E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244395811E+01 + kinetic (planewave) : 0.1230569381E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356189522E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214748079E+01 ( -0.30369E+00/electron) + V_Coul (planewave) : 0.3391811795E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454629703E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580076425E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244395910E+01 orbital energies: - -0.3183943E+00 ( -8.664eV) - -0.3944190E+00 ( -10.733eV) - -0.5482685E+00 ( -14.919eV) + -0.3183947E+00 ( -8.664eV) + -0.3944217E+00 ( -10.733eV) + -0.5482659E+00 ( -14.919eV) -0.1032687E+01 ( -28.101eV) Total PSPW energy : -0.1714460337E+02 @@ -3178,7 +3180,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3195,48 +3197,48 @@ mu = ( -0.0000, 0.7175, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.173232E+01 - main loop : 0.413436E+01 - epilogue : 0.919940E-01 - total : 0.595868E+01 - cputime/step: 0.516795E+00 ( 8 evalulations, 3 linesearches) + prologue : 0.158308E+01 + main loop : 0.965099E+01 + epilogue : 0.765120E-01 + total : 0.113106E+02 + cputime/step: 0.120637E+01 ( 8 evalulations, 3 linesearches) Time spent doing total step percent - total time : 0.596062E+01 0.745078E+00 100.0 % - i/o time : 0.235571E+00 0.294464E-01 4.0 % - FFTs : 0.754884E+00 0.943605E-01 12.7 % - dot products : 0.294069E-01 0.367587E-02 0.5 % - geodesic : 0.262060E-01 0.327575E-02 0.4 % - ffm_dgemm : 0.257801E-02 0.322251E-03 0.0 % - fmf_dgemm : 0.218750E-01 0.273437E-02 0.4 % - mmm_dgemm : 0.470000E-04 0.587500E-05 0.0 % - m_diagonalize : 0.969980E-04 0.121248E-04 0.0 % - exchange correlation : 0.120834E+01 0.151042E+00 20.3 % - local pseudopotentials : 0.426200E-02 0.532750E-03 0.1 % - non-local pseudopotentials : 0.304730E-01 0.380913E-02 0.5 % - hartree potentials : 0.150446E+00 0.188057E-01 2.5 % - ion-ion interaction : 0.232000E-02 0.290000E-03 0.0 % - structure factors : 0.661897E-02 0.827372E-03 0.1 % - phase factors : 0.800000E-05 0.100000E-05 0.0 % - masking and packing : 0.385873E+00 0.482341E-01 6.5 % - queue fft : 0.207618E+01 0.259523E+00 34.8 % - queue fft (serial) : 0.730149E+00 0.912686E-01 12.2 % - queue fft (message passing): 0.126136E+01 0.157670E+00 21.2 % - HFX potential : 0.202354E+01 0.252942E+00 33.9 % - non-local psp FFM : 0.145020E-01 0.181275E-02 0.2 % - non-local psp FMF : 0.108520E-01 0.135650E-02 0.2 % - non-local psp FFM A : 0.414198E-02 0.517748E-03 0.1 % - non-local psp FFM B : 0.478800E-02 0.598500E-03 0.1 % + total time : 0.113116E+02 0.141395E+01 100.0 % + i/o time : 0.181430E+00 0.226788E-01 1.6 % + FFTs : 0.224585E+01 0.280731E+00 19.9 % + dot products : 0.353299E-01 0.441624E-02 0.3 % + geodesic : 0.229650E-01 0.287062E-02 0.2 % + ffm_dgemm : 0.437801E-02 0.547251E-03 0.0 % + fmf_dgemm : 0.163510E-01 0.204387E-02 0.1 % + mmm_dgemm : 0.590000E-04 0.737500E-05 0.0 % + m_diagonalize : 0.979970E-04 0.122496E-04 0.0 % + exchange correlation : 0.266120E+01 0.332650E+00 23.5 % + local pseudopotentials : 0.272400E-02 0.340500E-03 0.0 % + non-local pseudopotentials : 0.279330E-01 0.349162E-02 0.2 % + hartree potentials : 0.176259E+00 0.220324E-01 1.6 % + ion-ion interaction : 0.278700E-02 0.348375E-03 0.0 % + structure factors : 0.814097E-02 0.101762E-02 0.1 % + phase factors : 0.899900E-05 0.112487E-05 0.0 % + masking and packing : 0.383173E+00 0.478966E-01 3.4 % + queue fft : 0.580099E+01 0.725124E+00 51.3 % + queue fft (serial) : 0.434480E+01 0.543100E+00 38.4 % + queue fft (message passing): 0.136566E+01 0.170708E+00 12.1 % + HFX potential : 0.483945E+01 0.604931E+00 42.8 % + non-local psp FFM : 0.171160E-01 0.213950E-02 0.2 % + non-local psp FMF : 0.487300E-02 0.609125E-03 0.0 % + non-local psp FFM A : 0.434498E-02 0.543122E-03 0.0 % + non-local psp FFM B : 0.781300E-02 0.976625E-03 0.1 % == HFX Counters == HFX Evalulations = 8 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:15 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:15 2022 <<< Line search: - step= 1.00 grad=-2.7D-07 hess= 2.0D-07 energy= -17.144603 mode=accept + step= 1.00 grad=-2.8D-07 hess= 2.1D-07 energy= -17.144603 mode=accept new step= 1.00 predicted energy= -17.144603 -------- @@ -3251,9 +3253,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08602243 -0.00000000 - 2 H 1.0000 -0.74590558 0.48126121 0.00000000 - 3 H 1.0000 0.74590558 0.48126121 0.00000000 + 1 O 8.0000 -0.00000000 -0.08602672 0.00000000 + 2 H 1.0000 -0.74590157 0.48126336 -0.00000000 + 3 H 1.0000 0.74590158 0.48126336 -0.00000000 Atomic Mass ----------- @@ -3262,13 +3264,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3897165088 + Effective nuclear repulsion energy (a.u.) 9.3897115992 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000529 0.5184331149 0.0000000000 + -0.0000000564 0.5183763184 -0.0000000000 **************************************************** * * @@ -3285,14 +3287,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:15 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:15 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3348,8 +3350,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3366,12 +3368,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:17 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:17 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460339E+02 -0.17378E-07 0.26583E-09 + 10 -0.1714460339E+02 -0.18824E-07 0.28110E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:19 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:23 2022 <<< == Summary Of Results == @@ -3379,24 +3381,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460339E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587542351E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695905702E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445937814E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900380017E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603267520E+01 ( 0.86776E+00/ion) + total orbital energy: -0.4587542428E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695905355E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445937540E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900379114E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603264305E+01 ( 0.86775E+00/ion) - kinetic (planewave) : 0.1230569087E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356189128E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214751703E+01 ( -0.30369E+00/electron) - V_Coul (planewave) : 0.3391811403E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454628269E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580076003E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244396384E+01 + kinetic (planewave) : 0.1230568679E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356188453E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214748064E+01 ( -0.30369E+00/electron) + V_Coul (planewave) : 0.3391810711E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454627918E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580075823E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244396486E+01 orbital energies: - -0.3183947E+00 ( -8.664eV) - -0.3944191E+00 ( -10.733eV) - -0.5482695E+00 ( -14.919eV) + -0.3183950E+00 ( -8.664eV) + -0.3944216E+00 ( -10.733eV) + -0.5482669E+00 ( -14.919eV) -0.1032688E+01 ( -28.101eV) Total PSPW energy : -0.1714460339E+02 @@ -3414,28 +3416,28 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0000, 0.7175, -0.0000 ) au -|mu| = 0.7175 au, 1.8236 Debye +|mu| = 0.7175 au, 1.8235 Debye -Translation force removed: ( 0.00000 0.00057 0.00000) +Translation force removed: ( 0.00000 0.00061 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000128 0.000000 ) - 2 H ( 0.000103 -0.000512 -0.000000 ) - 3 H ( -0.000103 -0.000512 -0.000000 ) - C.O.M. ( 0.000000 -0.000000 -0.000000 ) + 1 O ( 0.000000 0.000138 0.000000 ) + 2 H ( 0.000104 -0.000551 -0.000000 ) + 3 H ( -0.000104 -0.000551 -0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.750197E-03 - |F|/nion = 0.250066E-03 - max|Fatom|= 0.522683E-03 ( 0.027eV/Angstrom) + |F| = 0.804800E-03 + |F|/nion = 0.268267E-03 + max|Fatom|= 0.560690E-03 ( 0.029eV/Angstrom) @@ -3448,50 +3450,50 @@ Translation force removed: ( 0.00000 0.00057 0.00000) == Timing == cputime in seconds - prologue : 0.158138E+01 - main loop : 0.246636E+01 - epilogue : 0.873960E-01 - total : 0.413514E+01 - cputime/step: 0.493272E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.153742E+01 + main loop : 0.612223E+01 + epilogue : 0.759610E-01 + total : 0.773561E+01 + cputime/step: 0.122445E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.413705E+01 0.827409E+00 100.0 % - i/o time : 0.186136E+00 0.372272E-01 4.5 % - FFTs : 0.448201E+00 0.896402E-01 10.8 % - dot products : 0.216299E-01 0.432598E-02 0.5 % - geodesic : 0.954300E-02 0.190860E-02 0.2 % - ffm_dgemm : 0.102000E-02 0.204001E-03 0.0 % - fmf_dgemm : 0.849898E-02 0.169980E-02 0.2 % - mmm_dgemm : 0.230000E-04 0.460000E-05 0.0 % - m_diagonalize : 0.519990E-04 0.103998E-04 0.0 % - exchange correlation : 0.713332E+00 0.142666E+00 17.2 % - local pseudopotentials : 0.627800E-02 0.125560E-02 0.2 % - non-local pseudopotentials : 0.245150E-01 0.490300E-02 0.6 % - hartree potentials : 0.114782E+00 0.229564E-01 2.8 % - ion-ion interaction : 0.573700E-02 0.114740E-02 0.1 % - structure factors : 0.731698E-02 0.146340E-02 0.2 % - phase factors : 0.800000E-05 0.160000E-05 0.0 % - masking and packing : 0.222483E+00 0.444965E-01 5.4 % - queue fft : 0.121698E+01 0.243396E+00 29.4 % - queue fft (serial) : 0.431894E+00 0.863788E-01 10.4 % - queue fft (message passing): 0.733874E+00 0.146775E+00 17.7 % - HFX potential : 0.119243E+01 0.238486E+00 28.8 % - non-local psp FFM : 0.985700E-02 0.197140E-02 0.2 % - non-local psp FMF : 0.609400E-02 0.121880E-02 0.1 % - non-local psp FFM A : 0.245799E-02 0.491597E-03 0.1 % - non-local psp FFM B : 0.283900E-02 0.567800E-03 0.1 % + total time : 0.773659E+01 0.154732E+01 100.0 % + i/o time : 0.167092E+00 0.334184E-01 2.2 % + FFTs : 0.145722E+01 0.291443E+00 18.8 % + dot products : 0.265869E-01 0.531738E-02 0.3 % + geodesic : 0.763700E-02 0.152740E-02 0.1 % + ffm_dgemm : 0.147400E-02 0.294800E-03 0.0 % + fmf_dgemm : 0.588599E-02 0.117720E-02 0.1 % + mmm_dgemm : 0.300000E-04 0.600000E-05 0.0 % + m_diagonalize : 0.499980E-04 0.999960E-05 0.0 % + exchange correlation : 0.169989E+01 0.339979E+00 22.0 % + local pseudopotentials : 0.701100E-02 0.140220E-02 0.1 % + non-local pseudopotentials : 0.252470E-01 0.504940E-02 0.3 % + hartree potentials : 0.157262E+00 0.314524E-01 2.0 % + ion-ion interaction : 0.732600E-02 0.146520E-02 0.1 % + structure factors : 0.981898E-02 0.196380E-02 0.1 % + phase factors : 0.700000E-05 0.140000E-05 0.0 % + masking and packing : 0.249435E+00 0.498869E-01 3.2 % + queue fft : 0.364925E+01 0.729850E+00 47.2 % + queue fft (serial) : 0.272180E+01 0.544360E+00 35.2 % + queue fft (message passing): 0.869885E+00 0.173977E+00 11.2 % + HFX potential : 0.304914E+01 0.609828E+00 39.4 % + non-local psp FFM : 0.106550E-01 0.213100E-02 0.1 % + non-local psp FMF : 0.311100E-02 0.622200E-03 0.0 % + non-local psp FFM A : 0.283099E-02 0.566197E-03 0.0 % + non-local psp FFM B : 0.542100E-02 0.108420E-02 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:19 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:23 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.14460339 -8.9D-08 0.00051 0.00025 0.00016 0.00034 283.9 +@ 4 -17.14460339 -8.7D-08 0.00055 0.00027 0.00016 0.00033 711.1 ok ok ok **************************************************** @@ -3509,14 +3511,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:19 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:23 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3572,8 +3574,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3590,41 +3592,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:21 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:25 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460339E+02 -0.10760E-07 0.60626E-06 - 20 -0.1714460340E+02 -0.85550E-08 0.15614E-09 + 10 -0.1714460338E+02 -0.11645E-07 0.66972E-06 + 20 -0.1714460339E+02 -0.91635E-08 0.17089E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:34 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:57 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714460340E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587441089E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695905839E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445933632E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900378064E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603169050E+01 ( 0.86772E+00/ion) + total energy : -0.1714460339E+02 ( -0.57149E+01/ion) + total orbital energy: -0.4587408265E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695898152E+02 ( 0.42397E+01/electron) + exc-corr energy : -0.3445922802E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900348373E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603065664E+01 ( 0.86769E+00/ion) - kinetic (planewave) : 0.1230577597E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356174485E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214890525E+01 ( -0.30372E+00/electron) - V_Coul (planewave) : 0.3391811678E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454622853E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580075613E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244386496E+01 + kinetic (planewave) : 0.1230572652E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356154103E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214878420E+01 ( -0.30372E+00/electron) + V_Coul (planewave) : 0.3391796303E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454608697E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580069675E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244385294E+01 orbital energies: - -0.3183817E+00 ( -8.664eV) - -0.3943041E+00 ( -10.730eV) - -0.5483800E+00 ( -14.922eV) - -0.1032655E+01 ( -28.100eV) + -0.3183800E+00 ( -8.664eV) + -0.3942968E+00 ( -10.729eV) + -0.5483808E+00 ( -14.922eV) + -0.1032646E+01 ( -28.100eV) - Total PSPW energy : -0.1714460340E+02 + Total PSPW energy : -0.1714460339E+02 === Spin Contamination === @@ -3639,7 +3641,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0160, 0.0000 ) spin down ( -0.0000, 0.0160, 0.0000 ) total ( -0.0000, 0.0160, 0.0000 ) -ionic ( -0.0000, 0.1057, 0.0000 ) +ionic ( -0.0000, 0.1057, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3656,48 +3658,48 @@ mu = ( 0.0000, 0.7175, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.163080E+01 - main loop : 0.130758E+02 - epilogue : 0.931850E-01 - total : 0.147998E+02 - cputime/step: 0.484290E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.163181E+01 + main loop : 0.328220E+02 + epilogue : 0.712440E-01 + total : 0.345251E+02 + cputime/step: 0.121563E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.148017E+02 0.548211E+00 100.0 % - i/o time : 0.196647E+00 0.728322E-02 1.3 % - FFTs : 0.230922E+01 0.855267E-01 15.6 % - dot products : 0.964897E-01 0.357369E-02 0.7 % - geodesic : 0.107112E+00 0.396711E-02 0.7 % - ffm_dgemm : 0.103610E-01 0.383742E-03 0.1 % - fmf_dgemm : 0.874188E-01 0.323774E-02 0.6 % - mmm_dgemm : 0.201999E-03 0.748144E-05 0.0 % - m_diagonalize : 0.305989E-03 0.113329E-04 0.0 % - exchange correlation : 0.383677E+01 0.142103E+00 25.9 % - local pseudopotentials : 0.222600E-02 0.824444E-04 0.0 % - non-local pseudopotentials : 0.939920E-01 0.348119E-02 0.6 % - hartree potentials : 0.250641E+00 0.928298E-02 1.7 % - ion-ion interaction : 0.458800E-02 0.169926E-03 0.0 % - structure factors : 0.167049E-01 0.618700E-03 0.1 % - phase factors : 0.799900E-05 0.296259E-06 0.0 % - masking and packing : 0.112232E+01 0.415674E-01 7.6 % - queue fft : 0.654898E+01 0.242555E+00 44.2 % - queue fft (serial) : 0.232314E+01 0.860422E-01 15.7 % - queue fft (message passing): 0.396029E+01 0.146677E+00 26.8 % - HFX potential : 0.641055E+01 0.237428E+00 43.3 % - non-local psp FFM : 0.454330E-01 0.168270E-02 0.3 % - non-local psp FMF : 0.336140E-01 0.124496E-02 0.2 % - non-local psp FFM A : 0.140199E-01 0.519257E-03 0.1 % - non-local psp FFM B : 0.159650E-01 0.591297E-03 0.1 % + total time : 0.345260E+02 0.127874E+01 100.0 % + i/o time : 0.166578E+00 0.616956E-02 0.5 % + FFTs : 0.754982E+01 0.279623E+00 21.9 % + dot products : 0.123550E+00 0.457592E-02 0.4 % + geodesic : 0.101045E+00 0.374241E-02 0.3 % + ffm_dgemm : 0.177670E-01 0.658038E-03 0.1 % + fmf_dgemm : 0.701429E-01 0.259788E-02 0.2 % + mmm_dgemm : 0.267000E-03 0.988889E-05 0.0 % + m_diagonalize : 0.318991E-03 0.118145E-04 0.0 % + exchange correlation : 0.904505E+01 0.335002E+00 26.2 % + local pseudopotentials : 0.321000E-02 0.118889E-03 0.0 % + non-local pseudopotentials : 0.100090E+00 0.370704E-02 0.3 % + hartree potentials : 0.324502E+00 0.120186E-01 0.9 % + ion-ion interaction : 0.531500E-02 0.196852E-03 0.0 % + structure factors : 0.248689E-01 0.921070E-03 0.1 % + phase factors : 0.900000E-05 0.333333E-06 0.0 % + masking and packing : 0.125925E+01 0.466388E-01 3.6 % + queue fft : 0.197686E+02 0.732171E+00 57.3 % + queue fft (serial) : 0.146945E+02 0.544241E+00 42.6 % + queue fft (message passing): 0.475715E+01 0.176191E+00 13.8 % + HFX potential : 0.164149E+02 0.607959E+00 47.5 % + non-local psp FFM : 0.586290E-01 0.217145E-02 0.2 % + non-local psp FMF : 0.186590E-01 0.691074E-03 0.1 % + non-local psp FFM A : 0.161579E-01 0.598442E-03 0.0 % + non-local psp FFM B : 0.277020E-01 0.102600E-02 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:34 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:58 2022 <<< Line search: - step= 1.00 grad=-1.9D-07 hess= 1.8D-07 energy= -17.144603 mode=accept + step= 1.00 grad=-2.1D-07 hess= 2.1D-07 energy= -17.144603 mode=accept new step= 1.00 predicted energy= -17.144603 -------- @@ -3712,9 +3714,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08578251 -0.00000000 - 2 H 1.0000 -0.74617433 0.48114126 0.00000000 - 3 H 1.0000 0.74617433 0.48114126 0.00000000 + 1 O 8.0000 -0.00000000 -0.08577349 0.00000000 + 2 H 1.0000 -0.74620048 0.48113674 -0.00000000 + 3 H 1.0000 0.74620049 0.48113674 -0.00000000 Atomic Mass ----------- @@ -3723,13 +3725,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3896256950 + Effective nuclear repulsion energy (a.u.) 9.3894914258 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000081 0.5216067071 0.0000000000 + -0.0000000037 0.5217261312 -0.0000000000 **************************************************** * * @@ -3746,14 +3748,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:34 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:58 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3809,8 +3811,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3827,40 +3829,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:36 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:59 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460341E+02 -0.37112E-08 0.52090E-11 + 10 -0.1714460339E+02 -0.39704E-08 0.56489E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:38 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:26:05 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714460341E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587436520E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695906339E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445934396E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900380122E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603169050E+01 ( 0.86772E+00/ion) + total energy : -0.1714460339E+02 ( -0.57149E+01/ion) + total orbital energy: -0.4587403460E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695898678E+02 ( 0.42397E+01/electron) + exc-corr energy : -0.3445923616E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900350551E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603065664E+01 ( 0.86769E+00/ion) - kinetic (planewave) : 0.1230577926E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356175297E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214889735E+01 ( -0.30372E+00/electron) - V_Coul (planewave) : 0.3391812678E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454623841E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580076024E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244386026E+01 + kinetic (planewave) : 0.1230573007E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356154965E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214877580E+01 ( -0.30372E+00/electron) + V_Coul (planewave) : 0.3391797356E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454609749E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580070110E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244384797E+01 orbital energies: - -0.3183811E+00 ( -8.664eV) - -0.3943033E+00 ( -10.730eV) - -0.5483796E+00 ( -14.922eV) - -0.1032654E+01 ( -28.100eV) + -0.3183794E+00 ( -8.664eV) + -0.3942960E+00 ( -10.729eV) + -0.5483804E+00 ( -14.922eV) + -0.1032646E+01 ( -28.100eV) - Total PSPW energy : -0.1714460341E+02 + Total PSPW energy : -0.1714460339E+02 === Spin Contamination === @@ -3875,7 +3877,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0160, 0.0000 ) spin down ( -0.0000, 0.0160, 0.0000 ) total ( -0.0000, 0.0160, 0.0000 ) -ionic ( -0.0000, 0.1057, 0.0000 ) +ionic ( -0.0000, 0.1057, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3889,14 +3891,14 @@ Translation force removed: ( 0.00000 0.00017 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000016 0.000000 ) - 2 H ( 0.000146 -0.000064 -0.000000 ) - 3 H ( -0.000146 -0.000064 -0.000000 ) - C.O.M. ( -0.000000 0.000000 0.000000 ) + 1 O ( 0.000000 0.000018 0.000000 ) + 2 H ( 0.000162 -0.000071 -0.000000 ) + 3 H ( -0.000162 -0.000071 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.226743E-03 - |F|/nion = 0.755809E-04 - max|Fatom|= 0.159927E-03 ( 0.008eV/Angstrom) + |F| = 0.250403E-03 + |F|/nion = 0.834676E-04 + max|Fatom|= 0.176621E-03 ( 0.009eV/Angstrom) @@ -3909,50 +3911,50 @@ Translation force removed: ( 0.00000 0.00017 0.00000) == Timing == cputime in seconds - prologue : 0.158716E+01 - main loop : 0.262529E+01 - epilogue : 0.982740E-01 - total : 0.431072E+01 - cputime/step: 0.525057E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.153367E+01 + main loop : 0.603025E+01 + epilogue : 0.765210E-01 + total : 0.764044E+01 + cputime/step: 0.120605E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.431261E+01 0.862522E+00 100.0 % - i/o time : 0.210165E+00 0.420330E-01 4.9 % - FFTs : 0.463779E+00 0.927558E-01 10.8 % - dot products : 0.238499E-01 0.476998E-02 0.6 % - geodesic : 0.991300E-02 0.198260E-02 0.2 % - ffm_dgemm : 0.123200E-02 0.246400E-03 0.0 % - fmf_dgemm : 0.854699E-02 0.170940E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.549990E-04 0.109998E-04 0.0 % - exchange correlation : 0.727092E+00 0.145418E+00 16.9 % - local pseudopotentials : 0.942500E-02 0.188500E-02 0.2 % - non-local pseudopotentials : 0.239400E-01 0.478800E-02 0.6 % - hartree potentials : 0.117678E+00 0.235356E-01 2.7 % - ion-ion interaction : 0.101720E-01 0.203440E-02 0.2 % - structure factors : 0.906098E-02 0.181220E-02 0.2 % - phase factors : 0.999900E-05 0.199980E-05 0.0 % - masking and packing : 0.244154E+00 0.488307E-01 5.7 % - queue fft : 0.131800E+01 0.263601E+00 30.6 % - queue fft (serial) : 0.464012E+00 0.928024E-01 10.8 % - queue fft (message passing): 0.800461E+00 0.160092E+00 18.6 % - HFX potential : 0.129875E+01 0.259750E+00 30.1 % - non-local psp FFM : 0.831400E-02 0.166280E-02 0.2 % - non-local psp FMF : 0.627000E-02 0.125400E-02 0.1 % - non-local psp FFM A : 0.231699E-02 0.463397E-03 0.1 % - non-local psp FFM B : 0.289900E-02 0.579801E-03 0.1 % + total time : 0.764139E+01 0.152828E+01 100.0 % + i/o time : 0.162654E+00 0.325308E-01 2.1 % + FFTs : 0.143001E+01 0.286002E+00 18.7 % + dot products : 0.256299E-01 0.512598E-02 0.3 % + geodesic : 0.771600E-02 0.154320E-02 0.1 % + ffm_dgemm : 0.157300E-02 0.314600E-03 0.0 % + fmf_dgemm : 0.613299E-02 0.122660E-02 0.1 % + mmm_dgemm : 0.240000E-04 0.480000E-05 0.0 % + m_diagonalize : 0.519980E-04 0.103996E-04 0.0 % + exchange correlation : 0.164471E+01 0.328943E+00 21.5 % + local pseudopotentials : 0.703600E-02 0.140720E-02 0.1 % + non-local pseudopotentials : 0.247550E-01 0.495100E-02 0.3 % + hartree potentials : 0.159019E+00 0.318038E-01 2.1 % + ion-ion interaction : 0.750500E-02 0.150100E-02 0.1 % + structure factors : 0.989698E-02 0.197940E-02 0.1 % + phase factors : 0.900000E-05 0.180000E-05 0.0 % + masking and packing : 0.243964E+00 0.487927E-01 3.2 % + queue fft : 0.360746E+01 0.721492E+00 47.2 % + queue fft (serial) : 0.269868E+01 0.539736E+00 35.3 % + queue fft (message passing): 0.849280E+00 0.169856E+00 11.1 % + HFX potential : 0.302167E+01 0.604334E+00 39.5 % + non-local psp FFM : 0.101190E-01 0.202380E-02 0.1 % + non-local psp FMF : 0.314000E-02 0.628000E-03 0.0 % + non-local psp FFM A : 0.266799E-02 0.533597E-03 0.0 % + non-local psp FFM B : 0.505600E-02 0.101120E-02 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:38 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:26:05 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.14460341 -1.4D-08 0.00015 0.00008 0.00030 0.00051 303.1 +@ 5 -17.14460339 -2.8D-09 0.00016 0.00008 0.00033 0.00056 753.3 ok ok ok ok @@ -3963,7 +3965,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.14460341 -1.4D-08 0.00015 0.00008 0.00030 0.00051 303.1 +@ 5 -17.14460339 -2.8D-09 0.00016 0.00008 0.00033 0.00056 753.3 ok ok ok ok @@ -3975,9 +3977,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08578251 -0.00000000 - 2 H 1.0000 -0.74617433 0.48114126 0.00000000 - 3 H 1.0000 0.74617433 0.48114126 0.00000000 + 1 O 8.0000 -0.00000000 -0.08577349 0.00000000 + 2 H 1.0000 -0.74620048 0.48113674 -0.00000000 + 3 H 1.0000 0.74620049 0.48113674 -0.00000000 Atomic Mass ----------- @@ -3986,21 +3988,21 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3896256950 + Effective nuclear repulsion energy (a.u.) 9.3894914258 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000081 0.5216067071 0.0000000000 + -0.0000000037 0.5217261312 -0.0000000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.77088 | 0.93711 - 3 H | 1 O | 1.77088 | 0.93711 + 2 H | 1 O | 1.77091 | 0.93712 + 3 H | 1 O | 1.77091 | 0.93712 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -4020,7 +4022,7 @@ Time spent doing total step percent - Task times cpu: 193.8s wall: 193.8s + Task times cpu: 459.6s wall: 459.6s NWChem Input Module @@ -4032,17 +4034,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4053,9 +4044,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 284 21 current total bytes 0 0 - maximum total bytes 158416840 44064168 - maximum total K-bytes 158417 44065 - maximum total M-bytes 159 45 + maximum total bytes 316273800 88124712 + maximum total K-bytes 316274 88125 + maximum total M-bytes 317 89 CITATION @@ -4063,13 +4054,31 @@ 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 ------- @@ -4093,4 +4102,4 @@ MA usage statistics: 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: 303.1s wall: 303.1s + Total times cpu: 753.3s wall: 753.3s diff --git a/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out b/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out index 5352d454e2..a26c3446fd 100644 --- a/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out +++ b/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out @@ -1,4 +1,5 @@ - argument 1 = ../pspw_hse_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -52,7 +53,7 @@ task pspw optimize ignore - Northwest Computational Chemistry Package (NWChem) 7.0.0 + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- @@ -60,7 +61,7 @@ task pspw optimize ignore Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2019 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -85,17 +86,17 @@ task pspw optimize ignore Job information --------------- - hostname = WE38802 - program = nwchem - date = Thu Jan 9 18:57:48 2020 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 11:15:09 2022 - compiled = Thu_Jan_09_12:49:10_2020 - source = /Users/bylaska/nwchem-releases/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = N/A - ga revision = 5.7.0 - use scalapack = F - input = ../pspw_hse_h2o.nw + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw prefix = pspw_hse_H2O1. data base = ./pspw_hse_H2O1.db status = startup @@ -107,10 +108,10 @@ task pspw optimize ignore Memory information ------------------ - heap = 62259196 doubles = 475.0 Mbytes - stack = 62259201 doubles = 475.0 Mbytes - global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) - total = 249036797 doubles = 1900.0 Mbytes + heap = 96847640 doubles = 738.9 Mbytes + stack = 96847641 doubles = 738.9 Mbytes + global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) + total = 249036792 doubles = 1900.0 Mbytes verify = yes hardfail = no @@ -211,15 +212,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:57:48 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:15:09 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -234,7 +235,7 @@ task pspw optimize ignore number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -309,58 +310,59 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:57:49 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:15:10 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1527105684E+02 -0.68547E+00 0.23777E+01 + - 15 steepest descent iterations performed + 10 -0.1568767887E+02 -0.31472E+00 0.22759E+01 - 10 steepest descent iterations performed - 20 -0.1659864200E+02 -0.91118E-02 0.69294E-01 - 30 -0.1661440539E+02 -0.83469E-04 0.26471E-03 - 40 -0.1661453358E+02 -0.77581E-06 0.71160E-06 - 50 -0.1661453466E+02 -0.66412E-07 0.60777E-08 + 20 -0.1660446052E+02 -0.64641E-02 0.33083E-01 + 30 -0.1661445743E+02 -0.46845E-04 0.19230E-03 + 40 -0.1661453407E+02 -0.44477E-06 0.56801E-06 + 50 -0.1661453460E+02 -0.99905E-07 0.30216E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:57:59 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:15:31 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1661453466E+02 ( -0.55382E+01/ion) - total orbital energy: -0.4606816316E+01 ( -0.57585E+00/electron) - hartree energy : 0.1603486487E+02 ( 0.20044E+01/electron) - exc-corr energy : -0.3351520397E+01 ( -0.41894E+00/electron) - HF exchange energy : -0.7281538889E+00 ( -0.91019E-01/electron) + total energy : -0.1661453460E+02 ( -0.55382E+01/ion) + total orbital energy: -0.4606768046E+01 ( -0.57585E+00/electron) + hartree energy : 0.1603491761E+02 ( 0.20044E+01/electron) + exc-corr energy : -0.3351527688E+01 ( -0.41894E+00/electron) + HF exchange energy : -0.7281563812E+00 ( -0.91020E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1055665195E+02 ( 0.13196E+01/electron) - V_local (planewave) : -0.4131974178E+02 ( -0.51650E+01/electron) - V_nl (planewave) : -0.1732838549E+00 ( -0.21660E-01/electron) - V_Coul (planewave) : 0.3206972975E+02 ( 0.40087E+01/electron) - V_xc. (planewave) : -0.4283864598E+01 ( -0.53548E+00/electron) - K.S. HFX energy : -0.1456307778E+01 ( -0.18204E+00/electron) - Virial Coefficient : -0.1298438232E+01 + kinetic (planewave) : 0.1055666538E+02 ( 0.13196E+01/electron) + V_local (planewave) : -0.4131981028E+02 ( -0.51650E+01/electron) + V_nl (planewave) : -0.1732716741E+00 ( -0.21659E-01/electron) + V_Coul (planewave) : 0.3206983523E+02 ( 0.40087E+01/electron) + V_xc. (planewave) : -0.4283873931E+01 ( -0.53548E+00/electron) + K.S. HFX energy : -0.1456312762E+01 ( -0.18204E+00/electron) + Virial Coefficient : -0.1298432807E+01 orbital energies: - -0.2890375E+00 ( -7.865eV) -0.2890399E+00 ( -7.865eV) - -0.3690865E+00 ( -10.043eV) -0.3690956E+00 ( -10.044eV) - -0.5390713E+00 ( -14.669eV) -0.5390710E+00 ( -14.669eV) - -0.1106204E+01 ( -30.102eV) -0.1106211E+01 ( -30.102eV) + -0.2890304E+00 ( -7.865eV) -0.2890351E+00 ( -7.865eV) + -0.3690779E+00 ( -10.043eV) -0.3690925E+00 ( -10.044eV) + -0.5390660E+00 ( -14.669eV) -0.5390645E+00 ( -14.669eV) + -0.1106195E+01 ( -30.101eV) -0.1106206E+01 ( -30.102eV) - Total PSPW energy : -0.1661453466E+02 + Total PSPW energy : -0.1661453460E+02 === Spin Contamination === = 0.0000000000000000 - = 1.6365404675866557E-007 + = 3.0380252491468696E-007 == Center of Charge == -spin up ( 0.0000, 0.0705, 0.0000 ) -spin down ( -0.0000, 0.0705, -0.0000 ) +spin up ( 0.0000, 0.0706, 0.0000 ) +spin down ( 0.0000, 0.0705, -0.0001 ) total ( 0.0000, 0.0705, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) @@ -368,7 +370,7 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0002, 0.5357, 0.0002 ) au -|mu| = 0.5357 au, 1.3614 Debye +|mu| = 0.5357 au, 1.3615 Debye output psi filename:./pspw_hse_H2O1.movecs @@ -379,46 +381,46 @@ mu = ( -0.0002, 0.5357, 0.0002 ) au == Timing == cputime in seconds - prologue : 0.712082E+00 - main loop : 0.101557E+02 - epilogue : 0.232780E-01 - total : 0.108911E+02 - cputime/step: 0.914930E-01 ( 111 evalulations, 45 linesearches) + prologue : 0.670431E+00 + main loop : 0.209461E+02 + epilogue : 0.196800E-01 + total : 0.216362E+02 + cputime/step: 0.173108E+00 ( 121 evalulations, 43 linesearches) Time spent doing total step percent - total time : 0.108933E+02 0.981376E-01 100.0 % - i/o time : 0.558039E+00 0.502738E-02 5.1 % - FFTs : 0.138246E+01 0.124546E-01 12.7 % - dot products : 0.971249E-01 0.874999E-03 0.9 % - geodesic : 0.134924E+00 0.121553E-02 1.2 % - ffm_dgemm : 0.155741E-01 0.140307E-03 0.1 % - fmf_dgemm : 0.844484E-01 0.760796E-03 0.8 % - mmm_dgemm : 0.847940E-03 0.763910E-05 0.0 % - m_diagonalize : 0.139696E-02 0.125853E-04 0.0 % - exchange correlation : 0.364513E+01 0.328390E-01 33.5 % - local pseudopotentials : 0.213000E-03 0.191892E-05 0.0 % - non-local pseudopotentials : 0.595050E-01 0.536081E-03 0.5 % - hartree potentials : 0.115726E+00 0.104258E-02 1.1 % - ion-ion interaction : 0.929000E-03 0.836937E-05 0.0 % - structure factors : 0.642854E-02 0.579148E-04 0.1 % - phase factors : 0.499900E-05 0.450360E-07 0.0 % - masking and packing : 0.805201E+00 0.725407E-02 7.4 % - queue fft : 0.466101E+01 0.419911E-01 42.8 % - queue fft (serial) : 0.197432E+01 0.177867E-01 18.1 % - queue fft (message passing): 0.254747E+01 0.229502E-01 23.4 % - HFX potential : 0.456519E+01 0.411279E-01 41.9 % - non-local psp FFM : 0.289661E-01 0.260956E-03 0.3 % - non-local psp FMF : 0.242900E-01 0.218829E-03 0.2 % - non-local psp FFM A : 0.638269E-02 0.575017E-04 0.1 % - non-local psp FFM B : 0.105830E-01 0.953427E-04 0.1 % + total time : 0.216385E+02 0.178830E+00 100.0 % + i/o time : 0.550922E+00 0.455307E-02 2.5 % + FFTs : 0.409318E+01 0.338279E-01 18.9 % + dot products : 0.124331E+00 0.102753E-02 0.6 % + geodesic : 0.978379E-01 0.808578E-03 0.5 % + ffm_dgemm : 0.219041E-01 0.181026E-03 0.1 % + fmf_dgemm : 0.375074E-01 0.309978E-03 0.2 % + mmm_dgemm : 0.137384E-02 0.113540E-04 0.0 % + m_diagonalize : 0.135796E-02 0.112228E-04 0.0 % + exchange correlation : 0.649281E+01 0.536596E-01 30.0 % + local pseudopotentials : 0.179000E-03 0.147934E-05 0.0 % + non-local pseudopotentials : 0.590350E-01 0.487893E-03 0.3 % + hartree potentials : 0.141407E+00 0.116865E-02 0.7 % + ion-ion interaction : 0.116300E-02 0.961157E-05 0.0 % + structure factors : 0.802250E-02 0.663017E-04 0.0 % + phase factors : 0.599900E-05 0.495785E-07 0.0 % + masking and packing : 0.983456E+00 0.812773E-02 4.5 % + queue fft : 0.122447E+02 0.101196E+00 56.6 % + queue fft (serial) : 0.895078E+01 0.739734E-01 41.4 % + queue fft (message passing): 0.313382E+01 0.258993E-01 14.5 % + HFX potential : 0.101208E+02 0.836426E-01 46.8 % + non-local psp FFM : 0.414271E-01 0.342373E-03 0.2 % + non-local psp FMF : 0.950600E-02 0.785620E-04 0.0 % + non-local psp FFM A : 0.696766E-02 0.575840E-04 0.0 % + non-local psp FFM B : 0.169860E-01 0.140380E-03 0.1 % == HFX Counters == - HFX Evalulations = 111 + HFX Evalulations = 121 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:57:59 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:15:31 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -434,7 +436,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:57:59 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:15:31 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -471,9 +473,13 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_hse_H2O1.movecs + Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. + - exact norm=0.800000E+01 norm=0.800000E+01 corrected norm=0.800000E+01 (error=0.102714E-09) + + number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -548,14 +554,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:58:02 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:15:33 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716729856E+02 -0.19973E-03 0.67058E-01 - 20 -0.1716770501E+02 -0.35929E-05 0.24419E-04 - 30 -0.1716771142E+02 -0.71053E-07 0.33444E-07 + 10 -0.1716729877E+02 -0.19971E-03 0.67058E-01 + 20 -0.1716770501E+02 -0.35914E-05 0.24412E-04 + 30 -0.1716771142E+02 -0.71097E-07 0.33631E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:58:23 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:16:17 2022 <<< == Summary Of Results == @@ -563,23 +569,23 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716771142E+02 ( -0.57226E+01/ion) - total orbital energy: -0.4401534227E+01 ( -0.55019E+00/electron) - hartree energy : 0.1685702837E+02 ( 0.21071E+01/electron) - exc-corr energy : -0.3458319694E+01 ( -0.43229E+00/electron) - HF exchange energy : -0.7589122526E+00 ( -0.94864E-01/electron) + total orbital energy: -0.4401534430E+01 ( -0.55019E+00/electron) + hartree energy : 0.1685702814E+02 ( 0.21071E+01/electron) + exc-corr energy : -0.3458319665E+01 ( -0.43229E+00/electron) + HF exchange energy : -0.7589122425E+00 ( -0.94864E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1223340347E+02 ( 0.15292E+01/electron) - V_local (planewave) : -0.4324438053E+02 ( -0.54055E+01/electron) - V_nl (planewave) : -0.1163179215E+01 ( -0.14540E+00/electron) - V_Coul (planewave) : 0.3371405673E+02 ( 0.42143E+01/electron) - V_xc. (planewave) : -0.4423610176E+01 ( -0.55295E+00/electron) - K.S. HFX energy : -0.1517824505E+01 ( -0.18973E+00/electron) - Virial Coefficient : -0.1235724239E+01 + kinetic (planewave) : 0.1223340333E+02 ( 0.15292E+01/electron) + V_local (planewave) : -0.4324438021E+02 ( -0.54055E+01/electron) + V_nl (planewave) : -0.1163179212E+01 ( -0.14540E+00/electron) + V_Coul (planewave) : 0.3371405629E+02 ( 0.42143E+01/electron) + V_xc. (planewave) : -0.4423610139E+01 ( -0.55295E+00/electron) + K.S. HFX energy : -0.1517824485E+01 ( -0.18973E+00/electron) + Virial Coefficient : -0.1235724260E+01 orbital energies: - -0.3005553E+00 ( -8.179eV) -0.3005553E+00 ( -8.179eV) - -0.3619798E+00 ( -9.850eV) -0.3619800E+00 ( -9.850eV) + -0.3005553E+00 ( -8.179eV) -0.3005554E+00 ( -8.179eV) + -0.3619797E+00 ( -9.850eV) -0.3619801E+00 ( -9.850eV) -0.5362742E+00 ( -14.593eV) -0.5362742E+00 ( -14.593eV) -0.1001958E+01 ( -27.265eV) -0.1001958E+01 ( -27.265eV) @@ -589,7 +595,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 2.9731328510251842E-010 + = 5.3372684050145835E-010 @@ -615,46 +621,46 @@ mu = ( 0.0000, 0.6842, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.240913E+01 - main loop : 0.216710E+02 - epilogue : 0.754430E-01 - total : 0.241555E+02 - cputime/step: 0.338609E+00 ( 64 evalulations, 29 linesearches) + prologue : 0.244681E+01 + main loop : 0.435188E+02 + epilogue : 0.529610E-01 + total : 0.460186E+02 + cputime/step: 0.679982E+00 ( 64 evalulations, 29 linesearches) Time spent doing total step percent - total time : 0.241574E+02 0.377460E+00 100.0 % - i/o time : 0.108585E+01 0.169664E-01 4.5 % - FFTs : 0.305037E+01 0.476621E-01 12.6 % - dot products : 0.132125E+00 0.206445E-02 0.5 % - geodesic : 0.203519E+00 0.317998E-02 0.8 % - ffm_dgemm : 0.203441E-01 0.317876E-03 0.1 % - fmf_dgemm : 0.155926E+00 0.243634E-02 0.6 % - mmm_dgemm : 0.505999E-03 0.790623E-05 0.0 % - m_diagonalize : 0.874972E-03 0.136714E-04 0.0 % - exchange correlation : 0.722384E+01 0.112872E+00 29.9 % - local pseudopotentials : 0.561000E-03 0.876562E-05 0.0 % - non-local pseudopotentials : 0.955500E-01 0.149297E-02 0.4 % - hartree potentials : 0.191216E+00 0.298775E-02 0.8 % - ion-ion interaction : 0.205700E-02 0.321406E-04 0.0 % - structure factors : 0.109298E-01 0.170777E-03 0.0 % - phase factors : 0.699900E-05 0.109359E-06 0.0 % - masking and packing : 0.142502E+01 0.222659E-01 5.9 % - queue fft : 0.109884E+02 0.171694E+00 45.5 % - queue fft (serial) : 0.566874E+01 0.885740E-01 23.5 % - queue fft (message passing): 0.497504E+01 0.777349E-01 20.6 % - HFX potential : 0.102568E+02 0.160263E+00 42.5 % - non-local psp FFM : 0.400701E-01 0.626095E-03 0.2 % - non-local psp FMF : 0.455120E-01 0.711125E-03 0.2 % - non-local psp FFM A : 0.927983E-02 0.144997E-03 0.0 % - non-local psp FFM B : 0.191080E-01 0.298563E-03 0.1 % + total time : 0.460203E+02 0.719067E+00 100.0 % + i/o time : 0.108504E+01 0.169537E-01 2.4 % + FFTs : 0.874781E+01 0.136685E+00 19.0 % + dot products : 0.138896E+00 0.217024E-02 0.3 % + geodesic : 0.121934E+00 0.190522E-02 0.3 % + ffm_dgemm : 0.219181E-01 0.342470E-03 0.0 % + fmf_dgemm : 0.720336E-01 0.112552E-02 0.2 % + mmm_dgemm : 0.631999E-03 0.987498E-05 0.0 % + m_diagonalize : 0.804976E-03 0.125778E-04 0.0 % + exchange correlation : 0.122229E+02 0.190983E+00 26.6 % + local pseudopotentials : 0.483000E-03 0.754687E-05 0.0 % + non-local pseudopotentials : 0.725430E-01 0.113348E-02 0.2 % + hartree potentials : 0.164751E+00 0.257423E-02 0.4 % + ion-ion interaction : 0.153000E-02 0.239062E-04 0.0 % + structure factors : 0.113047E-01 0.176637E-03 0.0 % + phase factors : 0.600000E-05 0.937500E-07 0.0 % + masking and packing : 0.127673E+01 0.199489E-01 2.8 % + queue fft : 0.277824E+02 0.434100E+00 60.4 % + queue fft (serial) : 0.230294E+02 0.359834E+00 50.0 % + queue fft (message passing): 0.447249E+01 0.698827E-01 9.7 % + HFX potential : 0.223277E+02 0.348870E+00 48.5 % + non-local psp FFM : 0.461841E-01 0.721626E-03 0.1 % + non-local psp FMF : 0.153380E-01 0.239656E-03 0.0 % + non-local psp FFM A : 0.873083E-02 0.136419E-03 0.0 % + non-local psp FFM B : 0.249330E-01 0.389578E-03 0.1 % == HFX Counters == HFX Evalulations = 64 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:58:23 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:16:17 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -670,7 +676,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:58:23 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:16:17 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -709,7 +715,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -784,13 +790,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:58:26 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:16:20 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1718191420E+02 -0.97520E-06 0.22384E-03 - 20 -0.1718191585E+02 -0.96282E-07 0.51124E-07 + 10 -0.1718191420E+02 -0.97522E-06 0.22384E-03 + 20 -0.1718191585E+02 -0.96279E-07 0.51123E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:58:45 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:16:49 2022 <<< == Summary Of Results == @@ -798,25 +804,25 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1718191585E+02 ( -0.57273E+01/ion) - total orbital energy: -0.4392553453E+01 ( -0.54907E+00/electron) - hartree energy : 0.1688090378E+02 ( 0.21101E+01/electron) - exc-corr energy : -0.3461420724E+01 ( -0.43268E+00/electron) - HF exchange energy : -0.7597427263E+00 ( -0.94968E-01/electron) + total orbital energy: -0.4392553447E+01 ( -0.54907E+00/electron) + hartree energy : 0.1688090379E+02 ( 0.21101E+01/electron) + exc-corr energy : -0.3461420725E+01 ( -0.43268E+00/electron) + HF exchange energy : -0.7597427267E+00 ( -0.94968E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1228208492E+02 ( 0.15353E+01/electron) V_local (planewave) : -0.4329288438E+02 ( -0.54116E+01/electron) - V_nl (planewave) : -0.1197505166E+01 ( -0.14969E+00/electron) - V_Coul (planewave) : 0.3376180757E+02 ( 0.42202E+01/electron) - V_xc. (planewave) : -0.4426570947E+01 ( -0.55332E+00/electron) + V_nl (planewave) : -0.1197505161E+01 ( -0.14969E+00/electron) + V_Coul (planewave) : 0.3376180758E+02 ( 0.42202E+01/electron) + V_xc. (planewave) : -0.4426570949E+01 ( -0.55332E+00/electron) K.S. HFX energy : -0.1519485453E+01 ( -0.18994E+00/electron) Virial Coefficient : -0.1233923476E+01 orbital energies: -0.2999848E+00 ( -8.163eV) -0.2999848E+00 ( -8.163eV) - -0.3612096E+00 ( -9.829eV) -0.3612096E+00 ( -9.829eV) + -0.3612095E+00 ( -9.829eV) -0.3612096E+00 ( -9.829eV) -0.5358997E+00 ( -14.583eV) -0.5358997E+00 ( -14.583eV) - -0.9991826E+00 ( -27.189eV) -0.9991826E+00 ( -27.189eV) + -0.9991826E+00 ( -27.189eV) -0.9991827E+00 ( -27.189eV) Total PSPW energy : -0.1718191585E+02 @@ -824,7 +830,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 5.2655657611921924E-011 + = 9.2965191100802258E-011 @@ -850,46 +856,46 @@ mu = ( 0.0000, 0.6860, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.292890E+01 - main loop : 0.188853E+02 - epilogue : 0.969660E-01 - total : 0.219112E+02 - cputime/step: 0.510413E+00 ( 37 evalulations, 16 linesearches) + prologue : 0.289612E+01 + main loop : 0.297159E+02 + epilogue : 0.888880E-01 + total : 0.327009E+02 + cputime/step: 0.803133E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step percent - total time : 0.219135E+02 0.592256E+00 100.0 % - i/o time : 0.157646E+01 0.426072E-01 7.2 % - FFTs : 0.253311E+01 0.684625E-01 11.6 % - dot products : 0.141160E+00 0.381514E-02 0.6 % - geodesic : 0.199244E+00 0.538497E-02 0.9 % - ffm_dgemm : 0.181010E-01 0.489217E-03 0.1 % - fmf_dgemm : 0.165689E+00 0.447808E-02 0.8 % - mmm_dgemm : 0.307000E-03 0.829730E-05 0.0 % - m_diagonalize : 0.480988E-03 0.129997E-04 0.0 % - exchange correlation : 0.620116E+01 0.167599E+00 28.3 % - local pseudopotentials : 0.119400E-02 0.322703E-04 0.0 % - non-local pseudopotentials : 0.108610E+00 0.293541E-02 0.5 % - hartree potentials : 0.253962E+00 0.686383E-02 1.2 % - ion-ion interaction : 0.263100E-02 0.711081E-04 0.0 % - structure factors : 0.123489E-01 0.333753E-03 0.1 % - phase factors : 0.800000E-05 0.216216E-06 0.0 % - masking and packing : 0.152837E+01 0.413073E-01 7.0 % - queue fft : 0.932029E+01 0.251900E+00 42.5 % - queue fft (serial) : 0.347242E+01 0.938493E-01 15.8 % - queue fft (message passing): 0.547260E+01 0.147908E+00 25.0 % - HFX potential : 0.913533E+01 0.246901E+00 41.7 % - non-local psp FFM : 0.441170E-01 0.119235E-02 0.2 % - non-local psp FMF : 0.516270E-01 0.139532E-02 0.2 % - non-local psp FFM A : 0.109469E-01 0.295862E-03 0.0 % - non-local psp FFM B : 0.224300E-01 0.606217E-03 0.1 % + total time : 0.327028E+02 0.883858E+00 100.0 % + i/o time : 0.153965E+01 0.416122E-01 4.7 % + FFTs : 0.557808E+01 0.150759E+00 17.1 % + dot products : 0.141400E+00 0.382163E-02 0.4 % + geodesic : 0.118568E+00 0.320454E-02 0.4 % + ffm_dgemm : 0.209530E-01 0.566298E-03 0.1 % + fmf_dgemm : 0.808118E-01 0.218410E-02 0.2 % + mmm_dgemm : 0.421000E-03 0.113784E-04 0.0 % + m_diagonalize : 0.510989E-03 0.138105E-04 0.0 % + exchange correlation : 0.890076E+01 0.240561E+00 27.2 % + local pseudopotentials : 0.122000E-02 0.329730E-04 0.0 % + non-local pseudopotentials : 0.798390E-01 0.215781E-02 0.2 % + hartree potentials : 0.227849E+00 0.615808E-02 0.7 % + ion-ion interaction : 0.254800E-02 0.688649E-04 0.0 % + structure factors : 0.128499E-01 0.347293E-03 0.0 % + phase factors : 0.700000E-05 0.189189E-06 0.0 % + masking and packing : 0.133203E+01 0.360007E-01 4.1 % + queue fft : 0.175025E+02 0.473040E+00 53.5 % + queue fft (serial) : 0.123774E+02 0.334524E+00 37.8 % + queue fft (message passing): 0.480976E+01 0.129994E+00 14.7 % + HFX potential : 0.148616E+02 0.401664E+00 45.4 % + non-local psp FFM : 0.497890E-01 0.134565E-02 0.2 % + non-local psp FMF : 0.176760E-01 0.477730E-03 0.1 % + non-local psp FFM A : 0.973991E-02 0.263241E-03 0.0 % + non-local psp FFM B : 0.281280E-01 0.760216E-03 0.1 % == HFX Counters == HFX Evalulations = 37 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:58:45 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:16:50 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -905,7 +911,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:58:45 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:16:50 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -944,7 +950,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1019,13 +1025,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:58:50 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:16:54 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1719317038E+02 -0.26072E-06 0.25838E-03 20 -0.1719317087E+02 -0.70769E-07 0.11202E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:59:24 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:17:43 2022 <<< == Summary Of Results == @@ -1033,19 +1039,19 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719317087E+02 ( -0.57311E+01/ion) - total orbital energy: -0.4390324133E+01 ( -0.54879E+00/electron) - hartree energy : 0.1689579144E+02 ( 0.21120E+01/electron) - exc-corr energy : -0.3464437279E+01 ( -0.43305E+00/electron) - HF exchange energy : -0.7604404456E+00 ( -0.95055E-01/electron) + total orbital energy: -0.4390324127E+01 ( -0.54879E+00/electron) + hartree energy : 0.1689579145E+02 ( 0.21120E+01/electron) + exc-corr energy : -0.3464437280E+01 ( -0.43305E+00/electron) + HF exchange energy : -0.7604404459E+00 ( -0.95055E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1231822218E+02 ( 0.15398E+01/electron) - V_local (planewave) : -0.4333012297E+02 ( -0.54163E+01/electron) - V_nl (planewave) : -0.1218832235E+01 ( -0.15235E+00/electron) - V_Coul (planewave) : 0.3379158288E+02 ( 0.42239E+01/electron) - V_xc. (planewave) : -0.4430293103E+01 ( -0.55379E+00/electron) - K.S. HFX energy : -0.1520880891E+01 ( -0.19011E+00/electron) - Virial Coefficient : -0.1232942969E+01 + V_local (planewave) : -0.4333012298E+02 ( -0.54163E+01/electron) + V_nl (planewave) : -0.1218832233E+01 ( -0.15235E+00/electron) + V_Coul (planewave) : 0.3379158290E+02 ( 0.42239E+01/electron) + V_xc. (planewave) : -0.4430293104E+01 ( -0.55379E+00/electron) + K.S. HFX energy : -0.1520880892E+01 ( -0.19011E+00/electron) + Virial Coefficient : -0.1232942968E+01 orbital energies: -0.3004578E+00 ( -8.176eV) -0.3004578E+00 ( -8.176eV) @@ -1059,7 +1065,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 1.8660628597899631E-011 + = 3.2875924205200135E-011 @@ -1085,48 +1091,48 @@ mu = ( 0.0000, 0.6887, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.421008E+01 - main loop : 0.345972E+02 - epilogue : 0.176181E+00 - total : 0.389835E+02 - cputime/step: 0.988491E+00 ( 35 evalulations, 14 linesearches) + prologue : 0.407419E+01 + main loop : 0.498757E+02 + epilogue : 0.159332E+00 + total : 0.541092E+02 + cputime/step: 0.142502E+01 ( 35 evalulations, 14 linesearches) Time spent doing total step percent - total time : 0.389855E+02 0.111387E+01 100.0 % - i/o time : 0.277074E+01 0.791641E-01 7.1 % - FFTs : 0.539605E+01 0.154173E+00 13.8 % - dot products : 0.221210E+00 0.632030E-02 0.6 % - geodesic : 0.295413E+00 0.844037E-02 0.8 % - ffm_dgemm : 0.284860E-01 0.813887E-03 0.1 % - fmf_dgemm : 0.247055E+00 0.705871E-02 0.6 % - mmm_dgemm : 0.331999E-03 0.948569E-05 0.0 % - m_diagonalize : 0.439985E-03 0.125710E-04 0.0 % - exchange correlation : 0.114360E+02 0.326743E+00 29.3 % - local pseudopotentials : 0.231500E-02 0.661429E-04 0.0 % - non-local pseudopotentials : 0.186077E+00 0.531649E-02 0.5 % - hartree potentials : 0.412058E+00 0.117731E-01 1.1 % - ion-ion interaction : 0.453000E-02 0.129429E-03 0.0 % - structure factors : 0.217359E-01 0.621025E-03 0.1 % + total time : 0.541112E+02 0.154603E+01 100.0 % + i/o time : 0.263092E+01 0.751691E-01 4.9 % + FFTs : 0.101565E+02 0.290187E+00 18.8 % + dot products : 0.188179E+00 0.537655E-02 0.3 % + geodesic : 0.180368E+00 0.515337E-02 0.3 % + ffm_dgemm : 0.286200E-01 0.817715E-03 0.1 % + fmf_dgemm : 0.130582E+00 0.373091E-02 0.2 % + mmm_dgemm : 0.408000E-03 0.116571E-04 0.0 % + m_diagonalize : 0.485990E-03 0.138854E-04 0.0 % + exchange correlation : 0.154586E+02 0.441675E+00 28.6 % + local pseudopotentials : 0.228000E-02 0.651429E-04 0.0 % + non-local pseudopotentials : 0.133668E+00 0.381909E-02 0.2 % + hartree potentials : 0.292954E+00 0.837011E-02 0.5 % + ion-ion interaction : 0.476000E-02 0.136000E-03 0.0 % + structure factors : 0.216209E-01 0.617739E-03 0.0 % phase factors : 0.799900E-05 0.228543E-06 0.0 % - masking and packing : 0.286384E+01 0.818241E-01 7.3 % - queue fft : 0.171257E+02 0.489307E+00 43.9 % - queue fft (serial) : 0.609952E+01 0.174272E+00 15.6 % - queue fft (message passing): 0.103373E+02 0.295350E+00 26.5 % - HFX potential : 0.166645E+02 0.476127E+00 42.7 % - non-local psp FFM : 0.718630E-01 0.205323E-02 0.2 % - non-local psp FMF : 0.897160E-01 0.256331E-02 0.2 % - non-local psp FFM A : 0.165299E-01 0.472283E-03 0.0 % - non-local psp FFM B : 0.354490E-01 0.101283E-02 0.1 % + masking and packing : 0.225173E+01 0.643352E-01 4.2 % + queue fft : 0.291020E+02 0.831487E+00 53.8 % + queue fft (serial) : 0.204091E+02 0.583116E+00 37.7 % + queue fft (message passing): 0.817391E+01 0.233540E+00 15.1 % + HFX potential : 0.242704E+02 0.693441E+00 44.9 % + non-local psp FFM : 0.728600E-01 0.208172E-02 0.1 % + non-local psp FMF : 0.374310E-01 0.106946E-02 0.1 % + non-local psp FFM A : 0.148569E-01 0.424483E-03 0.0 % + non-local psp FFM B : 0.421560E-01 0.120446E-02 0.1 % == HFX Counters == HFX Evalulations = 35 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:59:24 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:17:44 2022 <<< - Task times cpu: 96.0s wall: 96.0s + Task times cpu: 154.5s wall: 154.5s NWChem Input Module @@ -1148,7 +1154,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:59:24 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:17:44 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_hse_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 @@ -1157,7 +1163,7 @@ Time spent doing total step percent number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1231,40 +1237,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:59:26 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:17:45 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719317154E+02 -0.33013E-07 0.10868E-09 + - 15 steepest descent iterations performed + 10 -0.1719317164E+02 -0.64300E-07 0.12244E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:59:28 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:17:59 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719317154E+02 ( -0.57311E+01/ion) - total orbital energy: -0.4390312025E+01 ( -0.10976E+01/electron) - hartree energy : 0.1689580515E+02 ( 0.42240E+01/electron) - exc-corr energy : -0.3464439531E+01 ( -0.86611E+00/electron) - HF exchange energy : -0.7604408833E+00 ( -0.19011E+00/electron) + total energy : -0.1719317164E+02 ( -0.57311E+01/ion) + total orbital energy: -0.4390192682E+01 ( -0.10975E+01/electron) + hartree energy : 0.1689593406E+02 ( 0.42240E+01/electron) + exc-corr energy : -0.3464454672E+01 ( -0.86611E+00/electron) + HF exchange energy : -0.7604459817E+00 ( -0.19011E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1231825844E+02 ( 0.30796E+01/electron) - V_local (planewave) : -0.4333015849E+02 ( -0.10833E+02/electron) - V_nl (planewave) : -0.1218844664E+01 ( -0.30471E+00/electron) - V_Coul (planewave) : 0.3379161030E+02 ( 0.84479E+01/electron) - V_xc. (planewave) : -0.4430295844E+01 ( -0.11076E+01/electron) - K.S. HFX energy : -0.1520881767E+01 ( -0.38022E+00/electron) - Virial Coefficient : -0.1232941229E+01 + kinetic (planewave) : 0.1231837045E+02 ( 0.30796E+01/electron) + V_local (planewave) : -0.4333040211E+02 ( -0.10833E+02/electron) + V_nl (planewave) : -0.1218821816E+01 ( -0.30471E+00/electron) + V_Coul (planewave) : 0.3379186811E+02 ( 0.84480E+01/electron) + V_xc. (planewave) : -0.4430315354E+01 ( -0.11076E+01/electron) + K.S. HFX energy : -0.1520891963E+01 ( -0.38022E+00/electron) + Virial Coefficient : -0.1232928595E+01 orbital energies: - -0.3004562E+00 ( -8.176eV) - -0.3612280E+00 ( -9.830eV) - -0.5360860E+00 ( -14.588eV) - -0.9973858E+00 ( -27.140eV) + -0.3004404E+00 ( -8.175eV) + -0.3612145E+00 ( -9.829eV) + -0.5360721E+00 ( -14.587eV) + -0.9973693E+00 ( -27.140eV) - Total PSPW energy : -0.1719317154E+02 + Total PSPW energy : -0.1719317164E+02 === Spin Contamination === @@ -1284,8 +1291,8 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6887, -0.0000 ) au -|mu| = 0.6887 au, 1.7505 Debye +mu = ( 0.0000, 0.6888, -0.0000 ) au +|mu| = 0.6888 au, 1.7508 Debye output psi filename:./pspw_hse_H2O1.movecs @@ -1296,48 +1303,48 @@ mu = ( 0.0000, 0.6887, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.167113E+01 - main loop : 0.235834E+01 - epilogue : 0.899430E-01 - total : 0.411941E+01 - cputime/step: 0.471668E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.168168E+01 + main loop : 0.138513E+02 + epilogue : 0.913870E-01 + total : 0.156243E+02 + cputime/step: 0.729015E+00 ( 19 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.412181E+01 0.824361E+00 100.0 % - i/o time : 0.191230E+00 0.382460E-01 4.6 % - FFTs : 0.407999E+00 0.815998E-01 9.9 % - dot products : 0.137610E-01 0.275219E-02 0.3 % - geodesic : 0.912200E-02 0.182440E-02 0.2 % - ffm_dgemm : 0.881003E-03 0.176201E-03 0.0 % - fmf_dgemm : 0.809598E-02 0.161920E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.726852E+00 0.145370E+00 17.6 % - local pseudopotentials : 0.310800E-02 0.621600E-03 0.1 % - non-local pseudopotentials : 0.161100E-01 0.322200E-02 0.4 % - hartree potentials : 0.329129E-01 0.658258E-02 0.8 % - ion-ion interaction : 0.214900E-02 0.429800E-03 0.1 % - structure factors : 0.446898E-02 0.893796E-03 0.1 % - phase factors : 0.109990E-04 0.219980E-05 0.0 % - masking and packing : 0.208226E+00 0.416451E-01 5.1 % - queue fft : 0.114241E+01 0.228481E+00 27.7 % - queue fft (serial) : 0.409244E+00 0.818488E-01 9.9 % - queue fft (message passing): 0.687354E+00 0.137471E+00 16.7 % - HFX potential : 0.111267E+01 0.222533E+00 27.0 % - non-local psp FFM : 0.734000E-02 0.146800E-02 0.2 % - non-local psp FMF : 0.619600E-02 0.123920E-02 0.2 % - non-local psp FFM A : 0.243199E-02 0.486398E-03 0.1 % - non-local psp FFM B : 0.272600E-02 0.545200E-03 0.1 % + total time : 0.156265E+02 0.822445E+00 100.0 % + i/o time : 0.190285E+00 0.100150E-01 1.2 % + FFTs : 0.308043E+01 0.162128E+00 19.7 % + dot products : 0.382650E-01 0.201394E-02 0.2 % + geodesic : 0.396100E-02 0.208474E-03 0.0 % + ffm_dgemm : 0.123990E-01 0.652579E-03 0.1 % + fmf_dgemm : 0.458898E-02 0.241525E-03 0.0 % + mmm_dgemm : 0.123974E-03 0.652495E-05 0.0 % + m_diagonalize : 0.529980E-04 0.278937E-05 0.0 % + exchange correlation : 0.396795E+01 0.208840E+00 25.4 % + local pseudopotentials : 0.216400E-02 0.113895E-03 0.0 % + non-local pseudopotentials : 0.484120E-01 0.254800E-02 0.3 % + hartree potentials : 0.860877E-01 0.453093E-02 0.6 % + ion-ion interaction : 0.223200E-02 0.117474E-03 0.0 % + structure factors : 0.111459E-01 0.586628E-03 0.1 % + phase factors : 0.899900E-05 0.473632E-06 0.0 % + masking and packing : 0.665760E+00 0.350400E-01 4.3 % + queue fft : 0.805212E+01 0.423796E+00 51.5 % + queue fft (serial) : 0.557667E+01 0.293509E+00 35.7 % + queue fft (message passing): 0.232414E+01 0.122323E+00 14.9 % + HFX potential : 0.674968E+01 0.355246E+00 43.2 % + non-local psp FFM : 0.286200E-01 0.150632E-02 0.2 % + non-local psp FMF : 0.892800E-02 0.469895E-03 0.1 % + non-local psp FFM A : 0.846195E-02 0.445366E-03 0.1 % + non-local psp FFM B : 0.125910E-01 0.662685E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 19 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:59:28 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:17:59 2022 <<< - Task times cpu: 4.1s wall: 4.1s + Task times cpu: 15.6s wall: 15.6s NWChem Input Module @@ -1430,14 +1437,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:59:28 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:17:59 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1511,40 +1518,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:59:30 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:18:01 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719317155E+02 -0.16264E-07 0.27242E-10 + 10 -0.1719317166E+02 -0.23192E-07 0.48746E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:59:32 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:18:04 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719317155E+02 ( -0.57311E+01/ion) - total orbital energy: -0.4390301263E+01 ( -0.10976E+01/electron) - hartree energy : 0.1689581673E+02 ( 0.42240E+01/electron) - exc-corr energy : -0.3464440823E+01 ( -0.86611E+00/electron) - HF exchange energy : -0.7604413015E+00 ( -0.19011E+00/electron) + total energy : -0.1719317166E+02 ( -0.57311E+01/ion) + total orbital energy: -0.4390209779E+01 ( -0.10976E+01/electron) + hartree energy : 0.1689591584E+02 ( 0.42240E+01/electron) + exc-corr energy : -0.3464452493E+01 ( -0.86611E+00/electron) + HF exchange energy : -0.7604454789E+00 ( -0.19011E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1231827518E+02 ( 0.30796E+01/electron) - V_local (planewave) : -0.4333018273E+02 ( -0.10833E+02/electron) - V_nl (planewave) : -0.1218847044E+01 ( -0.30471E+00/electron) - V_Coul (planewave) : 0.3379163345E+02 ( 0.84479E+01/electron) - V_xc. (planewave) : -0.4430297518E+01 ( -0.11076E+01/electron) - K.S. HFX energy : -0.1520882603E+01 ( -0.38022E+00/electron) - Virial Coefficient : -0.1232939971E+01 + kinetic (planewave) : 0.1231829282E+02 ( 0.30796E+01/electron) + V_local (planewave) : -0.4333034317E+02 ( -0.10833E+02/electron) + V_nl (planewave) : -0.1218787622E+01 ( -0.30470E+00/electron) + V_Coul (planewave) : 0.3379183168E+02 ( 0.84480E+01/electron) + V_xc. (planewave) : -0.4430312535E+01 ( -0.11076E+01/electron) + K.S. HFX energy : -0.1520890958E+01 ( -0.38022E+00/electron) + Virial Coefficient : -0.1232931532E+01 orbital energies: - -0.3004547E+00 ( -8.176eV) - -0.3612267E+00 ( -9.830eV) - -0.5360848E+00 ( -14.588eV) - -0.9973843E+00 ( -27.140eV) + -0.3004429E+00 ( -8.176eV) + -0.3612168E+00 ( -9.829eV) + -0.5360736E+00 ( -14.587eV) + -0.9973716E+00 ( -27.140eV) - Total PSPW energy : -0.1719317155E+02 + Total PSPW energy : -0.1719317166E+02 === Spin Contamination === @@ -1564,23 +1571,23 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6887, -0.0000 ) au -|mu| = 0.6887 au, 1.7505 Debye +mu = ( 0.0000, 0.6889, -0.0000 ) au +|mu| = 0.6889 au, 1.7508 Debye -Translation force removed: ( -0.00000 0.00955 -0.00000) +Translation force removed: ( -0.00000 0.00954 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.004110 -0.000000 ) - 2 H ( 0.034183 -0.016435 0.000001 ) - 3 H ( -0.034183 -0.016435 0.000001 ) - C.O.M. ( 0.000000 0.000000 0.000000 ) + 1 O ( -0.000000 0.004108 0.000000 ) + 2 H ( 0.034179 -0.016426 -0.000000 ) + 3 H ( -0.034179 -0.016426 -0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.537963E-01 - |F|/nion = 0.179321E-01 - max|Fatom|= 0.379286E-01 ( 1.950eV/Angstrom) + |F| = 0.537853E-01 + |F|/nion = 0.179284E-01 + max|Fatom|= 0.379209E-01 ( 1.950eV/Angstrom) @@ -1593,50 +1600,50 @@ Translation force removed: ( -0.00000 0.00955 -0.00000) == Timing == cputime in seconds - prologue : 0.149307E+01 - main loop : 0.240524E+01 - epilogue : 0.867030E-01 - total : 0.398501E+01 - cputime/step: 0.481047E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.150377E+01 + main loop : 0.299163E+01 + epilogue : 0.917740E-01 + total : 0.458718E+01 + cputime/step: 0.747909E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.398730E+01 0.797461E+00 100.0 % - i/o time : 0.180884E+00 0.361768E-01 4.5 % - FFTs : 0.411085E+00 0.822170E-01 10.3 % - dot products : 0.169799E-01 0.339598E-02 0.4 % - geodesic : 0.915500E-02 0.183100E-02 0.2 % - ffm_dgemm : 0.825003E-03 0.165001E-03 0.0 % - fmf_dgemm : 0.808699E-02 0.161740E-02 0.2 % - mmm_dgemm : 0.190000E-04 0.380000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.727481E+00 0.145496E+00 18.2 % - local pseudopotentials : 0.630300E-02 0.126060E-02 0.2 % - non-local pseudopotentials : 0.214170E-01 0.428340E-02 0.5 % - hartree potentials : 0.334139E-01 0.668278E-02 0.8 % - ion-ion interaction : 0.604200E-02 0.120840E-02 0.2 % - structure factors : 0.779798E-02 0.155960E-02 0.2 % - phase factors : 0.900000E-05 0.180000E-05 0.0 % - masking and packing : 0.212330E+00 0.424659E-01 5.3 % - queue fft : 0.117241E+01 0.234482E+00 29.4 % - queue fft (serial) : 0.418313E+00 0.836625E-01 10.5 % - queue fft (message passing): 0.707156E+00 0.141431E+00 17.7 % - HFX potential : 0.114163E+01 0.228327E+00 28.6 % - non-local psp FFM : 0.721600E-02 0.144320E-02 0.2 % - non-local psp FMF : 0.623200E-02 0.124640E-02 0.2 % - non-local psp FFM A : 0.249499E-02 0.498997E-03 0.1 % - non-local psp FFM B : 0.277700E-02 0.555400E-03 0.1 % + total time : 0.459022E+01 0.114756E+01 100.0 % + i/o time : 0.226102E+00 0.565255E-01 4.9 % + FFTs : 0.658074E+00 0.164518E+00 14.3 % + dot products : 0.143729E-01 0.359323E-02 0.3 % + geodesic : 0.386100E-02 0.965250E-03 0.1 % + ffm_dgemm : 0.951003E-03 0.237751E-03 0.0 % + fmf_dgemm : 0.286599E-02 0.716498E-03 0.1 % + mmm_dgemm : 0.200000E-04 0.500000E-05 0.0 % + m_diagonalize : 0.499980E-04 0.124995E-04 0.0 % + exchange correlation : 0.832915E+00 0.208229E+00 18.1 % + local pseudopotentials : 0.597400E-02 0.149350E-02 0.1 % + non-local pseudopotentials : 0.152390E-01 0.380975E-02 0.3 % + hartree potentials : 0.229749E-01 0.574373E-02 0.5 % + ion-ion interaction : 0.603700E-02 0.150925E-02 0.1 % + structure factors : 0.729198E-02 0.182300E-02 0.2 % + phase factors : 0.899900E-05 0.224975E-05 0.0 % + masking and packing : 0.160157E+00 0.400392E-01 3.5 % + queue fft : 0.170475E+01 0.426187E+00 37.1 % + queue fft (serial) : 0.117150E+01 0.292875E+00 25.5 % + queue fft (message passing): 0.501565E+00 0.125391E+00 10.9 % + HFX potential : 0.143129E+01 0.357823E+00 31.2 % + non-local psp FFM : 0.626600E-02 0.156650E-02 0.1 % + non-local psp FMF : 0.179400E-02 0.448500E-03 0.0 % + non-local psp FFM A : 0.172699E-02 0.431748E-03 0.0 % + non-local psp FFM B : 0.271500E-02 0.678750E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 4 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:59:32 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:18:04 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.19317155 0.0D+00 0.03418 0.01793 0.00000 0.00000 104.1 +@ 0 -17.19317166 0.0D+00 0.03418 0.01793 0.00000 0.00000 174.7 **************************************************** @@ -1654,14 +1661,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:59:32 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:18:04 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1735,43 +1742,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:59:34 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:18:05 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719372846E+02 -0.59387E-03 0.45552E-01 - 20 -0.1719502049E+02 -0.21992E-04 0.81193E-04 - 30 -0.1719508237E+02 -0.10747E-05 0.16509E-05 - 40 -0.1719508493E+02 -0.74848E-07 0.36862E-07 + 10 -0.1719372857E+02 -0.59374E-03 0.45577E-01 + 20 -0.1719501926E+02 -0.21938E-04 0.81122E-04 + 30 -0.1719508100E+02 -0.10729E-05 0.16480E-05 + 40 -0.1719508356E+02 -0.74774E-07 0.36930E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:00:14 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:19:07 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719508493E+02 ( -0.57317E+01/ion) - total orbital energy: -0.4458670445E+01 ( -0.11147E+01/electron) - hartree energy : 0.1700209485E+02 ( 0.42505E+01/electron) - exc-corr energy : -0.3478313389E+01 ( -0.86958E+00/electron) - HF exchange energy : -0.7652603108E+00 ( -0.19132E+00/electron) - ion-ion energy : 0.2530443890E+01 ( 0.84348E+00/ion) + total energy : -0.1719508356E+02 ( -0.57317E+01/ion) + total orbital energy: -0.4458648860E+01 ( -0.11147E+01/electron) + hartree energy : 0.1700202480E+02 ( 0.42505E+01/electron) + exc-corr energy : -0.3478304204E+01 ( -0.86958E+00/electron) + HF exchange energy : -0.7652569945E+00 ( -0.19131E+00/electron) + ion-ion energy : 0.2530359676E+01 ( 0.84345E+00/ion) - kinetic (planewave) : 0.1235873328E+02 ( 0.30897E+01/electron) - V_local (planewave) : -0.4362671210E+02 ( -0.10907E+02/electron) - V_nl (planewave) : -0.1216071160E+01 ( -0.30402E+00/electron) - V_Coul (planewave) : 0.3400418971E+02 ( 0.85010E+01/electron) - V_xc. (planewave) : -0.4448289552E+01 ( -0.11121E+01/electron) - K.S. HFX energy : -0.1530520622E+01 ( -0.38263E+00/electron) - Virial Coefficient : -0.1236929607E+01 + kinetic (planewave) : 0.1235867757E+02 ( 0.30897E+01/electron) + V_local (planewave) : -0.4362653654E+02 ( -0.10907E+02/electron) + V_nl (planewave) : -0.1216047868E+01 ( -0.30401E+00/electron) + V_Coul (planewave) : 0.3400404959E+02 ( 0.85010E+01/electron) + V_xc. (planewave) : -0.4448277624E+01 ( -0.11121E+01/electron) + K.S. HFX energy : -0.1530513989E+01 ( -0.38263E+00/electron) + Virial Coefficient : -0.1236929466E+01 orbital energies: - -0.3051576E+00 ( -8.304eV) - -0.3929157E+00 ( -10.692eV) - -0.5140830E+00 ( -13.989eV) - -0.1017179E+01 ( -27.679eV) + -0.3051571E+00 ( -8.304eV) + -0.3929191E+00 ( -10.692eV) + -0.5140734E+00 ( -13.989eV) + -0.1017175E+01 ( -27.679eV) - Total PSPW energy : -0.1719508493E+02 + Total PSPW energy : -0.1719508356E+02 === Spin Contamination === @@ -1786,13 +1793,13 @@ Time spent doing total step percent spin up ( -0.0000, -0.0376, 0.0000 ) spin down ( -0.0000, -0.0376, 0.0000 ) total ( -0.0000, -0.0376, 0.0000 ) -ionic ( -0.0000, 0.0605, 0.0000 ) +ionic ( -0.0000, 0.0605, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7850, -0.0000 ) au -|mu| = 0.7850 au, 1.9951 Debye +|mu| = 0.7850 au, 1.9952 Debye output psi filename:./pspw_hse_H2O1.movecs @@ -1803,49 +1810,49 @@ mu = ( 0.0000, 0.7850, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.160364E+01 - main loop : 0.402878E+02 - epilogue : 0.880080E-01 - total : 0.419794E+02 - cputime/step: 0.473974E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.145643E+01 + main loop : 0.620090E+02 + epilogue : 0.798490E-01 + total : 0.635453E+02 + cputime/step: 0.729518E+00 ( 85 evalulations, 38 linesearches) Time spent doing total step percent - total time : 0.419815E+02 0.493900E+00 100.0 % - i/o time : 0.222100E+00 0.261294E-02 0.5 % - FFTs : 0.694015E+01 0.816489E-01 16.5 % - dot products : 0.266356E+00 0.313360E-02 0.6 % - geodesic : 0.384578E+00 0.452445E-02 0.9 % - ffm_dgemm : 0.336501E-01 0.395884E-03 0.1 % - fmf_dgemm : 0.302264E+00 0.355605E-02 0.7 % - mmm_dgemm : 0.688996E-03 0.810584E-05 0.0 % - m_diagonalize : 0.991969E-03 0.116702E-04 0.0 % - exchange correlation : 0.124362E+02 0.146308E+00 29.6 % - local pseudopotentials : 0.230800E-02 0.271529E-04 0.0 % - non-local pseudopotentials : 0.268674E+00 0.316087E-02 0.6 % - hartree potentials : 0.504845E+00 0.593935E-02 1.2 % - ion-ion interaction : 0.880400E-02 0.103576E-03 0.0 % - structure factors : 0.431307E-01 0.507420E-03 0.1 % - phase factors : 0.900000E-05 0.105882E-06 0.0 % - masking and packing : 0.334243E+01 0.393227E-01 8.0 % - queue fft : 0.198032E+02 0.232979E+00 47.2 % - queue fft (serial) : 0.710755E+01 0.836182E-01 16.9 % - queue fft (message passing): 0.119003E+02 0.140004E+00 28.3 % - HFX potential : 0.192355E+02 0.226300E+00 45.8 % - non-local psp FFM : 0.116992E+00 0.137638E-02 0.3 % - non-local psp FMF : 0.106710E+00 0.125541E-02 0.3 % - non-local psp FFM A : 0.399758E-01 0.470303E-03 0.1 % - non-local psp FFM B : 0.449580E-01 0.528918E-03 0.1 % + total time : 0.635471E+02 0.747613E+00 100.0 % + i/o time : 0.191505E+00 0.225300E-02 0.3 % + FFTs : 0.136920E+02 0.161082E+00 21.5 % + dot products : 0.260925E+00 0.306971E-02 0.4 % + geodesic : 0.238784E+00 0.280922E-02 0.4 % + ffm_dgemm : 0.373181E-01 0.439036E-03 0.1 % + fmf_dgemm : 0.147668E+00 0.173728E-02 0.2 % + mmm_dgemm : 0.854999E-03 0.100588E-04 0.0 % + m_diagonalize : 0.992970E-03 0.116820E-04 0.0 % + exchange correlation : 0.176579E+02 0.207740E+00 27.8 % + local pseudopotentials : 0.212600E-02 0.250118E-04 0.0 % + non-local pseudopotentials : 0.225135E+00 0.264865E-02 0.4 % + hartree potentials : 0.402342E+00 0.473343E-02 0.6 % + ion-ion interaction : 0.801900E-02 0.943412E-04 0.0 % + structure factors : 0.477097E-01 0.561290E-03 0.1 % + phase factors : 0.800000E-05 0.941176E-07 0.0 % + masking and packing : 0.288485E+01 0.339394E-01 4.5 % + queue fft : 0.358522E+02 0.421791E+00 56.4 % + queue fft (serial) : 0.247800E+02 0.291529E+00 39.0 % + queue fft (message passing): 0.104014E+02 0.122370E+00 16.4 % + HFX potential : 0.301329E+02 0.354505E+00 47.4 % + non-local psp FFM : 0.136657E+00 0.160773E-02 0.2 % + non-local psp FMF : 0.396300E-01 0.466235E-03 0.1 % + non-local psp FFM A : 0.389668E-01 0.458433E-03 0.1 % + non-local psp FFM B : 0.593920E-01 0.698729E-03 0.1 % == HFX Counters == HFX Evalulations = 85 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:00:14 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:19:07 2022 <<< Line search: - step= 1.00 grad=-9.8D-03 hess= 7.9D-03 energy= -17.195085 mode=downhill - new step= 0.62 predicted energy= -17.196224 + step= 1.00 grad=-9.8D-03 hess= 7.9D-03 energy= -17.195084 mode=downhill + new step= 0.62 predicted energy= -17.196223 -------- Step 1 @@ -1859,9 +1866,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000001 -0.09935047 -0.00000000 - 2 H 1.0000 -0.75159566 0.48792523 0.00000000 - 3 H 1.0000 0.75159566 0.48792523 0.00000000 + 1 O 8.0000 -0.00000000 -0.09935255 0.00000000 + 2 H 1.0000 -0.75160417 0.48792628 -0.00000000 + 3 H 1.0000 0.75160418 0.48792628 -0.00000000 Atomic Mass ----------- @@ -1870,13 +1877,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2287218715 + Effective nuclear repulsion energy (a.u.) 9.2286374982 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000804 0.3421287285 -0.0000000000 + -0.0000000652 0.3421010976 0.0000000000 **************************************************** * * @@ -1893,14 +1900,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:00:14 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:19:07 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1974,43 +1981,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:00:16 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:19:09 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719606130E+02 -0.84547E-04 0.66414E-02 - 20 -0.1719623919E+02 -0.28624E-05 0.12038E-04 - 30 -0.1719624739E+02 -0.15091E-06 0.20732E-06 - 40 -0.1719624758E+02 -0.80524E-07 0.14195E-08 + 10 -0.1719606059E+02 -0.84626E-04 0.66486E-02 + 20 -0.1719623864E+02 -0.28646E-05 0.12048E-04 + 30 -0.1719624684E+02 -0.15103E-06 0.20744E-06 + 40 -0.1719624704E+02 -0.80590E-07 0.14219E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:00:50 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:20:01 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719624758E+02 ( -0.57321E+01/ion) - total orbital energy: -0.4437750810E+01 ( -0.11094E+01/electron) - hartree energy : 0.1697376002E+02 ( 0.42434E+01/electron) - exc-corr energy : -0.3474799316E+01 ( -0.86870E+00/electron) - HF exchange energy : -0.7641055433E+00 ( -0.19103E+00/electron) - ion-ion energy : 0.2482235130E+01 ( 0.82741E+00/ion) + total energy : -0.1719624704E+02 ( -0.57321E+01/ion) + total orbital energy: -0.4437731871E+01 ( -0.11094E+01/electron) + hartree energy : 0.1697371014E+02 ( 0.42434E+01/electron) + exc-corr energy : -0.3474792841E+01 ( -0.86870E+00/electron) + HF exchange energy : -0.7641032423E+00 ( -0.19103E+00/electron) + ion-ion energy : 0.2482171088E+01 ( 0.82739E+00/ion) - kinetic (planewave) : 0.1235123045E+02 ( 0.30878E+01/electron) - V_local (planewave) : -0.4354438963E+02 ( -0.10886E+02/electron) - V_nl (planewave) : -0.1220178690E+01 ( -0.30504E+00/electron) - V_Coul (planewave) : 0.3394752003E+02 ( 0.84869E+01/electron) - V_xc. (planewave) : -0.4443721891E+01 ( -0.11109E+01/electron) - K.S. HFX energy : -0.1528211087E+01 ( -0.38205E+00/electron) - Virial Coefficient : -0.1235566791E+01 + kinetic (planewave) : 0.1235119503E+02 ( 0.30878E+01/electron) + V_local (planewave) : -0.4354426133E+02 ( -0.10886E+02/electron) + V_nl (planewave) : -0.1220165885E+01 ( -0.30504E+00/electron) + V_Coul (planewave) : 0.3394742028E+02 ( 0.84869E+01/electron) + V_xc. (planewave) : -0.4443713485E+01 ( -0.11109E+01/electron) + K.S. HFX energy : -0.1528206485E+01 ( -0.38205E+00/electron) + Virial Coefficient : -0.1235566306E+01 orbital energies: - -0.3035529E+00 ( -8.260eV) - -0.3807147E+00 ( -10.360eV) - -0.5244534E+00 ( -14.271eV) - -0.1010154E+01 ( -27.488eV) + -0.3035521E+00 ( -8.260eV) + -0.3807133E+00 ( -10.360eV) + -0.5244504E+00 ( -14.271eV) + -0.1010150E+01 ( -27.488eV) - Total PSPW energy : -0.1719624758E+02 + Total PSPW energy : -0.1719624704E+02 === Spin Contamination === @@ -2025,7 +2032,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0041, 0.0000 ) spin down ( -0.0000, -0.0041, 0.0000 ) total ( -0.0000, -0.0041, 0.0000 ) -ionic ( -0.0000, 0.0897, 0.0000 ) +ionic ( -0.0000, 0.0897, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2039,14 +2046,14 @@ Translation force removed: ( 0.00000 0.01704 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.007284 0.000000 ) - 2 H ( 0.012395 -0.029126 -0.000000 ) - 3 H ( -0.012395 -0.029126 -0.000000 ) - C.O.M. ( -0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.007286 0.000000 ) + 2 H ( 0.012401 -0.029135 -0.000000 ) + 3 H ( -0.012402 -0.029135 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.453543E-01 - |F|/nion = 0.151181E-01 - max|Fatom|= 0.316541E-01 ( 1.628eV/Angstrom) + |F| = 0.453693E-01 + |F|/nion = 0.151231E-01 + max|Fatom|= 0.316645E-01 ( 1.628eV/Angstrom) @@ -2059,50 +2066,50 @@ Translation force removed: ( 0.00000 0.01704 0.00000) == Timing == cputime in seconds - prologue : 0.150765E+01 - main loop : 0.345724E+02 - epilogue : 0.877980E-01 - total : 0.361678E+02 - cputime/step: 0.473594E+00 ( 73 evalulations, 32 linesearches) + prologue : 0.141821E+01 + main loop : 0.517646E+02 + epilogue : 0.778720E-01 + total : 0.532606E+02 + cputime/step: 0.718952E+00 ( 72 evalulations, 32 linesearches) Time spent doing total step percent - total time : 0.361699E+02 0.495478E+00 100.0 % - i/o time : 0.186802E+00 0.255893E-02 0.5 % - FFTs : 0.594405E+01 0.814254E-01 16.4 % - dot products : 0.232032E+00 0.317852E-02 0.6 % - geodesic : 0.318613E+00 0.436456E-02 0.9 % - ffm_dgemm : 0.281351E-01 0.385412E-03 0.1 % - fmf_dgemm : 0.260827E+00 0.357297E-02 0.7 % - mmm_dgemm : 0.562997E-03 0.771229E-05 0.0 % - m_diagonalize : 0.822975E-03 0.112736E-04 0.0 % - exchange correlation : 0.106822E+02 0.146331E+00 29.5 % - local pseudopotentials : 0.541700E-02 0.742055E-04 0.0 % - non-local pseudopotentials : 0.246201E+00 0.337262E-02 0.7 % - hartree potentials : 0.436911E+00 0.598508E-02 1.2 % - ion-ion interaction : 0.123740E-01 0.169507E-03 0.0 % - structure factors : 0.423007E-01 0.579462E-03 0.1 % - phase factors : 0.109990E-04 0.150671E-06 0.0 % - masking and packing : 0.286742E+01 0.392797E-01 7.9 % - queue fft : 0.169866E+02 0.232693E+00 47.0 % - queue fft (serial) : 0.608007E+01 0.832887E-01 16.8 % - queue fft (message passing): 0.102255E+02 0.140075E+00 28.3 % - HFX potential : 0.165521E+02 0.226741E+00 45.8 % - non-local psp FFM : 0.111310E+00 0.152480E-02 0.3 % - non-local psp FMF : 0.914330E-01 0.125251E-02 0.3 % - non-local psp FFM A : 0.355418E-01 0.486874E-03 0.1 % - non-local psp FFM B : 0.411520E-01 0.563726E-03 0.1 % + total time : 0.532627E+02 0.739759E+00 100.0 % + i/o time : 0.171558E+00 0.238275E-02 0.3 % + FFTs : 0.114136E+02 0.158523E+00 21.4 % + dot products : 0.210649E+00 0.292568E-02 0.4 % + geodesic : 0.183934E+00 0.255464E-02 0.3 % + ffm_dgemm : 0.304781E-01 0.423307E-03 0.1 % + fmf_dgemm : 0.120931E+00 0.167959E-02 0.2 % + mmm_dgemm : 0.714998E-03 0.993053E-05 0.0 % + m_diagonalize : 0.831969E-03 0.115551E-04 0.0 % + exchange correlation : 0.147397E+02 0.204719E+00 27.7 % + local pseudopotentials : 0.513200E-02 0.712778E-04 0.0 % + non-local pseudopotentials : 0.182135E+00 0.252965E-02 0.3 % + hartree potentials : 0.336485E+00 0.467340E-02 0.6 % + ion-ion interaction : 0.107480E-01 0.149278E-03 0.0 % + structure factors : 0.414107E-01 0.575149E-03 0.1 % + phase factors : 0.800000E-05 0.111111E-06 0.0 % + masking and packing : 0.236677E+01 0.328718E-01 4.4 % + queue fft : 0.300056E+02 0.416744E+00 56.3 % + queue fft (serial) : 0.209118E+02 0.290441E+00 39.3 % + queue fft (message passing): 0.854406E+01 0.118668E+00 16.0 % + HFX potential : 0.251426E+02 0.349203E+00 47.2 % + non-local psp FFM : 0.108890E+00 0.151236E-02 0.2 % + non-local psp FMF : 0.308630E-01 0.428653E-03 0.1 % + non-local psp FFM A : 0.317338E-01 0.440747E-03 0.1 % + non-local psp FFM B : 0.481310E-01 0.668486E-03 0.1 % == HFX Counters == - HFX Evalulations = 73 + HFX Evalulations = 72 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:00:51 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:20:01 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.19624758 -3.1D-03 0.02913 0.01512 0.06144 0.11226 182.3 +@ 1 -17.19624704 -3.1D-03 0.02913 0.01512 0.06143 0.11224 291.6 **************************************************** @@ -2120,14 +2127,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:00:51 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:20:01 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2201,15 +2208,15 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:00:52 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:20:02 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719600191E+02 -0.13920E-03 0.16858E-01 - 20 -0.1719628119E+02 -0.31413E-05 0.11137E-04 - 30 -0.1719628882E+02 -0.11250E-06 0.25271E-06 - 40 -0.1719628891E+02 -0.83798E-07 0.26335E-09 + 10 -0.1719600195E+02 -0.13917E-03 0.16853E-01 + 20 -0.1719628119E+02 -0.31416E-05 0.11136E-04 + 30 -0.1719628883E+02 -0.11254E-06 0.25287E-06 + 40 -0.1719628891E+02 -0.83832E-07 0.26369E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:01:26 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:20:53 2022 <<< == Summary Of Results == @@ -2217,25 +2224,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719628891E+02 ( -0.57321E+01/ion) - total orbital energy: -0.4518928682E+01 ( -0.11297E+01/electron) - hartree energy : 0.1721146469E+02 ( 0.43029E+01/electron) - exc-corr energy : -0.3505969838E+01 ( -0.87649E+00/electron) - HF exchange energy : -0.7751637260E+00 ( -0.19379E+00/electron) - ion-ion energy : 0.2780729317E+01 ( 0.92691E+00/ion) + total orbital energy: -0.4518937389E+01 ( -0.11297E+01/electron) + hartree energy : 0.1721147715E+02 ( 0.43029E+01/electron) + exc-corr energy : -0.3505971491E+01 ( -0.87649E+00/electron) + HF exchange energy : -0.7751643026E+00 ( -0.19379E+00/electron) + ion-ion energy : 0.2780749413E+01 ( 0.92692E+00/ion) - kinetic (planewave) : 0.1253789374E+02 ( 0.31345E+01/electron) - V_local (planewave) : -0.4415096761E+02 ( -0.11038E+02/electron) - V_nl (planewave) : -0.1294275485E+01 ( -0.32357E+00/electron) - V_Coul (planewave) : 0.3442292939E+02 ( 0.86057E+01/electron) - V_xc. (planewave) : -0.4484181262E+01 ( -0.11210E+01/electron) - K.S. HFX energy : -0.1550327452E+01 ( -0.38758E+00/electron) - Virial Coefficient : -0.1236770329E+01 + kinetic (planewave) : 0.1253789754E+02 ( 0.31345E+01/electron) + V_local (planewave) : -0.4415100303E+02 ( -0.11038E+02/electron) + V_nl (planewave) : -0.1294274195E+01 ( -0.32357E+00/electron) + V_Coul (planewave) : 0.3442295430E+02 ( 0.86057E+01/electron) + V_xc. (planewave) : -0.4484183401E+01 ( -0.11210E+01/electron) + K.S. HFX energy : -0.1550328605E+01 ( -0.38758E+00/electron) + Virial Coefficient : -0.1236770860E+01 orbital energies: - -0.3062652E+00 ( -8.334eV) - -0.3771101E+00 ( -10.262eV) - -0.5498405E+00 ( -14.962eV) - -0.1026248E+01 ( -27.926eV) + -0.3062658E+00 ( -8.334eV) + -0.3771148E+00 ( -10.262eV) + -0.5498367E+00 ( -14.962eV) + -0.1026251E+01 ( -27.926eV) Total PSPW energy : -0.1719628891E+02 @@ -2252,7 +2259,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0399, 0.0000 ) spin down ( -0.0000, 0.0399, 0.0000 ) total ( -0.0000, 0.0399, 0.0000 ) -ionic ( -0.0000, 0.1296, 0.0000 ) +ionic ( -0.0000, 0.1296, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2269,46 +2276,46 @@ mu = ( 0.0000, 0.7172, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.153800E+01 - main loop : 0.338035E+02 - epilogue : 0.825350E-01 - total : 0.354240E+02 - cputime/step: 0.476106E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.141967E+01 + main loop : 0.510277E+02 + epilogue : 0.810900E-01 + total : 0.525284E+02 + cputime/step: 0.718700E+00 ( 71 evalulations, 31 linesearches) Time spent doing total step percent - total time : 0.354262E+02 0.498960E+00 100.0 % - i/o time : 0.193390E+00 0.272380E-02 0.5 % - FFTs : 0.579605E+01 0.816345E-01 16.4 % - dot products : 0.219866E+00 0.309671E-02 0.6 % - geodesic : 0.305384E+00 0.430118E-02 0.9 % - ffm_dgemm : 0.283001E-01 0.398593E-03 0.1 % - fmf_dgemm : 0.248615E+00 0.350161E-02 0.7 % - mmm_dgemm : 0.587994E-03 0.828161E-05 0.0 % - m_diagonalize : 0.822972E-03 0.115912E-04 0.0 % - exchange correlation : 0.103940E+02 0.146394E+00 29.3 % - local pseudopotentials : 0.356700E-02 0.502394E-04 0.0 % - non-local pseudopotentials : 0.234349E+00 0.330069E-02 0.7 % - hartree potentials : 0.424313E+00 0.597624E-02 1.2 % - ion-ion interaction : 0.917200E-02 0.129183E-03 0.0 % - structure factors : 0.381777E-01 0.537715E-03 0.1 % - phase factors : 0.160000E-04 0.225352E-06 0.0 % - masking and packing : 0.282739E+01 0.398224E-01 8.0 % - queue fft : 0.166492E+02 0.234496E+00 47.0 % - queue fft (serial) : 0.598495E+01 0.842951E-01 16.9 % - queue fft (message passing): 0.999483E+01 0.140772E+00 28.2 % - HFX potential : 0.162037E+02 0.228221E+00 45.7 % - non-local psp FFM : 0.106487E+00 0.149982E-02 0.3 % - non-local psp FMF : 0.900140E-01 0.126780E-02 0.3 % - non-local psp FFM A : 0.344268E-01 0.484885E-03 0.1 % - non-local psp FFM B : 0.386580E-01 0.544479E-03 0.1 % + total time : 0.525305E+02 0.739866E+00 100.0 % + i/o time : 0.174123E+00 0.245244E-02 0.3 % + FFTs : 0.112778E+02 0.158842E+00 21.5 % + dot products : 0.206052E+00 0.290214E-02 0.4 % + geodesic : 0.179178E+00 0.252363E-02 0.3 % + ffm_dgemm : 0.299191E-01 0.421396E-03 0.1 % + fmf_dgemm : 0.118379E+00 0.166730E-02 0.2 % + mmm_dgemm : 0.683000E-03 0.961972E-05 0.0 % + m_diagonalize : 0.832976E-03 0.117321E-04 0.0 % + exchange correlation : 0.145505E+02 0.204937E+00 27.7 % + local pseudopotentials : 0.209200E-02 0.294648E-04 0.0 % + non-local pseudopotentials : 0.184140E+00 0.259352E-02 0.4 % + hartree potentials : 0.328960E+00 0.463324E-02 0.6 % + ion-ion interaction : 0.829000E-02 0.116761E-03 0.0 % + structure factors : 0.397367E-01 0.559672E-03 0.1 % + phase factors : 0.799900E-05 0.112662E-06 0.0 % + masking and packing : 0.233081E+01 0.328283E-01 4.4 % + queue fft : 0.295625E+02 0.416373E+00 56.3 % + queue fft (serial) : 0.206082E+02 0.290256E+00 39.2 % + queue fft (message passing): 0.841369E+01 0.118503E+00 16.0 % + HFX potential : 0.247575E+02 0.348698E+00 47.1 % + non-local psp FFM : 0.115201E+00 0.162255E-02 0.2 % + non-local psp FMF : 0.309860E-01 0.436423E-03 0.1 % + non-local psp FFM A : 0.323628E-01 0.455814E-03 0.1 % + non-local psp FFM B : 0.501540E-01 0.706395E-03 0.1 % == HFX Counters == HFX Evalulations = 71 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:01:26 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:20:53 2022 <<< Line search: step= 1.00 grad=-2.9D-03 hess= 2.9D-03 energy= -17.196289 mode=downhill new step= 0.51 predicted energy= -17.196983 @@ -2325,9 +2332,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08222956 -0.00000000 - 2 H 1.0000 -0.74536416 0.47936478 0.00000000 - 3 H 1.0000 0.74536417 0.47936478 0.00000000 + 1 O 8.0000 -0.00000000 -0.08223240 0.00000000 + 2 H 1.0000 -0.74536065 0.47936620 -0.00000000 + 3 H 1.0000 0.74536065 0.47936620 -0.00000000 Atomic Mass ----------- @@ -2336,13 +2343,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4273970508 + Effective nuclear repulsion energy (a.u.) 9.4274010791 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000510 0.5686054835 0.0000000000 + -0.0000000416 0.5685679102 -0.0000000000 **************************************************** * * @@ -2359,14 +2366,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:01:26 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:20:53 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2440,14 +2447,14 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:01:28 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:20:55 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719693807E+02 -0.33755E-04 0.41382E-02 - 20 -0.1719700553E+02 -0.73709E-06 0.26376E-05 - 30 -0.1719700709E+02 -0.88924E-07 0.36201E-07 + 10 -0.1719693811E+02 -0.33735E-04 0.41354E-02 + 20 -0.1719700552E+02 -0.73685E-06 0.26366E-05 + 30 -0.1719700709E+02 -0.88900E-07 0.36204E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:01:59 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:21:37 2022 <<< == Summary Of Results == @@ -2455,24 +2462,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700709E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478599635E+01 ( -0.11196E+01/electron) - hartree energy : 0.1709313500E+02 ( 0.42733E+01/electron) - exc-corr energy : -0.3490384729E+01 ( -0.87260E+00/electron) - HF exchange energy : -0.7696519693E+00 ( -0.19241E+00/electron) - ion-ion energy : 0.2631509006E+01 ( 0.87717E+00/ion) + total orbital energy: -0.4478601390E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709313680E+02 ( 0.42733E+01/electron) + exc-corr energy : -0.3490384959E+01 ( -0.87260E+00/electron) + HF exchange energy : -0.7696520471E+00 ( -0.19241E+00/electron) + ion-ion energy : 0.2631512419E+01 ( 0.87717E+00/ion) - kinetic (planewave) : 0.1244360914E+02 ( 0.31109E+01/electron) - V_local (planewave) : -0.4384837266E+02 ( -0.10962E+02/electron) - V_nl (planewave) : -0.1256850887E+01 ( -0.31421E+00/electron) - V_Coul (planewave) : 0.3418627000E+02 ( 0.85466E+01/electron) - V_xc. (planewave) : -0.4463951293E+01 ( -0.11160E+01/electron) - K.S. HFX energy : -0.1539303939E+01 ( -0.38483E+00/electron) - Virial Coefficient : -0.1236209259E+01 + kinetic (planewave) : 0.1244360908E+02 ( 0.31109E+01/electron) + V_local (planewave) : -0.4384837815E+02 ( -0.10962E+02/electron) + V_nl (planewave) : -0.1256850224E+01 ( -0.31421E+00/electron) + V_Coul (planewave) : 0.3418627360E+02 ( 0.85466E+01/electron) + V_xc. (planewave) : -0.4463951592E+01 ( -0.11160E+01/electron) + K.S. HFX energy : -0.1539304094E+01 ( -0.38483E+00/electron) + Virial Coefficient : -0.1236209389E+01 orbital energies: - -0.3049433E+00 ( -8.298eV) - -0.3789873E+00 ( -10.313eV) - -0.5370807E+00 ( -14.615eV) + -0.3049434E+00 ( -8.298eV) + -0.3789886E+00 ( -10.313eV) + -0.5370795E+00 ( -14.615eV) -0.1018289E+01 ( -27.709eV) Total PSPW energy : -0.1719700709E+02 @@ -2490,7 +2497,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0182, 0.0000 ) spin down ( -0.0000, 0.0182, 0.0000 ) total ( -0.0000, 0.0182, 0.0000 ) -ionic ( -0.0000, 0.1099, 0.0000 ) +ionic ( -0.0000, 0.1099, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2505,13 +2512,13 @@ Translation force removed: ( 0.00000 0.00038 0.00000) ============= Ion Gradients ================= Ion Forces: 1 O ( 0.000000 0.000143 0.000000 ) - 2 H ( 0.000062 -0.000571 -0.000000 ) - 3 H ( -0.000062 -0.000571 -0.000000 ) - C.O.M. ( 0.000000 0.000000 0.000000 ) + 2 H ( 0.000061 -0.000572 -0.000000 ) + 3 H ( -0.000061 -0.000572 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.824644E-03 - |F|/nion = 0.274881E-03 - max|Fatom|= 0.574309E-03 ( 0.030eV/Angstrom) + |F| = 0.826223E-03 + |F|/nion = 0.275408E-03 + max|Fatom|= 0.575403E-03 ( 0.030eV/Angstrom) @@ -2524,50 +2531,50 @@ Translation force removed: ( 0.00000 0.00038 0.00000) == Timing == cputime in seconds - prologue : 0.155328E+01 - main loop : 0.319182E+02 - epilogue : 0.832600E-01 - total : 0.335547E+02 - cputime/step: 0.540986E+00 ( 59 evalulations, 26 linesearches) + prologue : 0.142189E+01 + main loop : 0.422068E+02 + epilogue : 0.776330E-01 + total : 0.437063E+02 + cputime/step: 0.715369E+00 ( 59 evalulations, 26 linesearches) Time spent doing total step percent - total time : 0.335568E+02 0.568759E+00 100.0 % - i/o time : 0.195767E+00 0.331808E-02 0.6 % - FFTs : 0.551320E+01 0.934441E-01 16.4 % - dot products : 0.239348E+00 0.405675E-02 0.7 % - geodesic : 0.288338E+00 0.488708E-02 0.9 % - ffm_dgemm : 0.276761E-01 0.469086E-03 0.1 % - fmf_dgemm : 0.222721E+00 0.377493E-02 0.7 % - mmm_dgemm : 0.512998E-03 0.869488E-05 0.0 % - m_diagonalize : 0.702977E-03 0.119149E-04 0.0 % - exchange correlation : 0.945249E+01 0.160212E+00 28.2 % - local pseudopotentials : 0.643900E-02 0.109136E-03 0.0 % - non-local pseudopotentials : 0.228628E+00 0.387505E-02 0.7 % - hartree potentials : 0.420169E+00 0.712151E-02 1.3 % - ion-ion interaction : 0.118060E-01 0.200102E-03 0.0 % - structure factors : 0.394878E-01 0.669285E-03 0.1 % - phase factors : 0.100000E-04 0.169492E-06 0.0 % - masking and packing : 0.272769E+01 0.462320E-01 8.1 % - queue fft : 0.159060E+02 0.269593E+00 47.4 % - queue fft (serial) : 0.554810E+01 0.940355E-01 16.5 % - queue fft (message passing): 0.969857E+01 0.164382E+00 28.9 % - HFX potential : 0.155782E+02 0.264038E+00 46.4 % - non-local psp FFM : 0.100845E+00 0.170924E-02 0.3 % - non-local psp FMF : 0.828080E-01 0.140353E-02 0.2 % - non-local psp FFM A : 0.319939E-01 0.542269E-03 0.1 % - non-local psp FFM B : 0.352790E-01 0.597949E-03 0.1 % + total time : 0.437083E+02 0.740819E+00 100.0 % + i/o time : 0.181329E+00 0.307337E-02 0.4 % + FFTs : 0.931116E+01 0.157816E+00 21.3 % + dot products : 0.174776E+00 0.296231E-02 0.4 % + geodesic : 0.151289E+00 0.256422E-02 0.3 % + ffm_dgemm : 0.250591E-01 0.424730E-03 0.1 % + fmf_dgemm : 0.998726E-01 0.169276E-02 0.2 % + mmm_dgemm : 0.589999E-03 0.999998E-05 0.0 % + m_diagonalize : 0.679977E-03 0.115250E-04 0.0 % + exchange correlation : 0.120177E+02 0.203690E+00 27.5 % + local pseudopotentials : 0.497000E-02 0.842373E-04 0.0 % + non-local pseudopotentials : 0.156423E+00 0.265124E-02 0.4 % + hartree potentials : 0.272994E+00 0.462702E-02 0.6 % + ion-ion interaction : 0.903000E-02 0.153051E-03 0.0 % + structure factors : 0.357928E-01 0.606657E-03 0.1 % + phase factors : 0.900000E-05 0.152542E-06 0.0 % + masking and packing : 0.192380E+01 0.326068E-01 4.4 % + queue fft : 0.244753E+02 0.414836E+00 56.0 % + queue fft (serial) : 0.170825E+02 0.289534E+00 39.1 % + queue fft (message passing): 0.694587E+01 0.117727E+00 15.9 % + HFX potential : 0.204897E+02 0.347282E+00 46.9 % + non-local psp FFM : 0.937391E-01 0.158880E-02 0.2 % + non-local psp FMF : 0.263240E-01 0.446169E-03 0.1 % + non-local psp FFM A : 0.267388E-01 0.453201E-03 0.1 % + non-local psp FFM B : 0.407050E-01 0.689915E-03 0.1 % == HFX Counters == HFX Evalulations = 59 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:00 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:21:37 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.19700709 -7.6D-04 0.00057 0.00027 0.01433 0.03235 251.3 +@ 2 -17.19700709 -7.6D-04 0.00057 0.00028 0.01433 0.03235 387.8 ok **************************************************** @@ -2585,14 +2592,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:00 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:21:37 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2666,13 +2673,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:01 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:21:38 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700758E+02 -0.45218E-07 0.39837E-05 - 20 -0.1719700761E+02 -0.32772E-07 0.48631E-09 + 10 -0.1719700757E+02 -0.45586E-07 0.40196E-05 + 20 -0.1719700761E+02 -0.33025E-07 0.49090E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:16 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:21:58 2022 <<< == Summary Of Results == @@ -2680,24 +2687,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478970843E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709477855E+02 ( 0.42737E+01/electron) - exc-corr energy : -0.3490600817E+01 ( -0.87265E+00/electron) - HF exchange energy : -0.7697294094E+00 ( -0.19243E+00/electron) - ion-ion energy : 0.2633381552E+01 ( 0.87779E+00/ion) + total orbital energy: -0.4478970800E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709477829E+02 ( 0.42737E+01/electron) + exc-corr energy : -0.3490600738E+01 ( -0.87265E+00/electron) + HF exchange energy : -0.7697293844E+00 ( -0.19243E+00/electron) + ion-ion energy : 0.2633381296E+01 ( 0.87779E+00/ion) - kinetic (planewave) : 0.1244509655E+02 ( 0.31113E+01/electron) - V_local (planewave) : -0.4385237019E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257563848E+01 ( -0.31439E+00/electron) - V_Coul (planewave) : 0.3418955711E+02 ( 0.85474E+01/electron) - V_xc. (planewave) : -0.4464231645E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539458819E+01 ( -0.38486E+00/electron) - Virial Coefficient : -0.1236198411E+01 + kinetic (planewave) : 0.1244509645E+02 ( 0.31113E+01/electron) + V_local (planewave) : -0.4385236923E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257564292E+01 ( -0.31439E+00/electron) + V_Coul (planewave) : 0.3418955659E+02 ( 0.85474E+01/electron) + V_xc. (planewave) : -0.4464231543E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539458769E+01 ( -0.38486E+00/electron) + Virial Coefficient : -0.1236198413E+01 orbital energies: -0.3049429E+00 ( -8.298eV) -0.3788136E+00 ( -10.308eV) - -0.5373966E+00 ( -14.623eV) + -0.5373965E+00 ( -14.623eV) -0.1018332E+01 ( -27.710eV) Total PSPW energy : -0.1719700761E+02 @@ -2715,7 +2722,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0189, 0.0000 ) spin down ( 0.0000, 0.0189, 0.0000 ) total ( 0.0000, 0.0189, 0.0000 ) -ionic ( 0.0000, 0.1106, 0.0000 ) +ionic ( 0.0000, 0.1106, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2732,49 +2739,49 @@ mu = ( -0.0000, 0.7337, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159869E+01 - main loop : 0.148519E+02 - epilogue : 0.104365E+00 - total : 0.165550E+02 - cputime/step: 0.550071E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.141957E+01 + main loop : 0.193614E+02 + epilogue : 0.777890E-01 + total : 0.208588E+02 + cputime/step: 0.717090E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.165570E+02 0.613224E+00 100.0 % - i/o time : 0.239333E+00 0.886419E-02 1.4 % - FFTs : 0.253013E+01 0.937085E-01 15.3 % - dot products : 0.102043E+00 0.377936E-02 0.6 % - geodesic : 0.113163E+00 0.419122E-02 0.7 % - ffm_dgemm : 0.112950E-01 0.418334E-03 0.1 % - fmf_dgemm : 0.936399E-01 0.346814E-02 0.6 % - mmm_dgemm : 0.210000E-03 0.777778E-05 0.0 % - m_diagonalize : 0.363989E-03 0.134811E-04 0.0 % - exchange correlation : 0.435245E+01 0.161202E+00 26.3 % - local pseudopotentials : 0.307300E-02 0.113815E-03 0.0 % - non-local pseudopotentials : 0.108625E+00 0.402315E-02 0.7 % - hartree potentials : 0.204384E+00 0.756976E-02 1.2 % - ion-ion interaction : 0.493000E-02 0.182593E-03 0.0 % - structure factors : 0.186659E-01 0.691330E-03 0.1 % - phase factors : 0.120000E-04 0.444444E-06 0.0 % - masking and packing : 0.130839E+01 0.484589E-01 7.9 % - queue fft : 0.744686E+01 0.275809E+00 45.0 % - queue fft (serial) : 0.258998E+01 0.959251E-01 15.6 % - queue fft (message passing): 0.455155E+01 0.168576E+00 27.5 % - HFX potential : 0.736252E+01 0.272686E+00 44.5 % - non-local psp FFM : 0.508030E-01 0.188159E-02 0.3 % - non-local psp FMF : 0.393110E-01 0.145596E-02 0.2 % - non-local psp FFM A : 0.156069E-01 0.578035E-03 0.1 % - non-local psp FFM B : 0.173830E-01 0.643815E-03 0.1 % + total time : 0.208608E+02 0.772622E+00 100.0 % + i/o time : 0.170718E+00 0.632289E-02 0.8 % + FFTs : 0.427000E+01 0.158148E+00 20.5 % + dot products : 0.778427E-01 0.288306E-02 0.4 % + geodesic : 0.638620E-01 0.236526E-02 0.3 % + ffm_dgemm : 0.108620E-01 0.402297E-03 0.1 % + fmf_dgemm : 0.422928E-01 0.156640E-02 0.2 % + mmm_dgemm : 0.259000E-03 0.959259E-05 0.0 % + m_diagonalize : 0.314991E-03 0.116663E-04 0.0 % + exchange correlation : 0.550653E+01 0.203946E+00 26.4 % + local pseudopotentials : 0.208600E-02 0.772593E-04 0.0 % + non-local pseudopotentials : 0.707090E-01 0.261885E-02 0.3 % + hartree potentials : 0.126632E+00 0.469006E-02 0.6 % + ion-ion interaction : 0.396000E-02 0.146667E-03 0.0 % + structure factors : 0.162769E-01 0.602848E-03 0.1 % + phase factors : 0.799900E-05 0.296259E-06 0.0 % + masking and packing : 0.893493E+00 0.330923E-01 4.3 % + queue fft : 0.112239E+02 0.415699E+00 53.8 % + queue fft (serial) : 0.783287E+01 0.290106E+00 37.5 % + queue fft (message passing): 0.318563E+01 0.117986E+00 15.3 % + HFX potential : 0.940616E+01 0.348376E+00 45.1 % + non-local psp FFM : 0.439870E-01 0.162915E-02 0.2 % + non-local psp FMF : 0.120300E-01 0.445556E-03 0.1 % + non-local psp FFM A : 0.124249E-01 0.460183E-03 0.1 % + non-local psp FFM B : 0.189850E-01 0.703148E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:16 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:21:58 2022 <<< Line search: - step= 1.00 grad=-7.0D-07 hess= 1.8D-07 energy= -17.197008 mode=downhill - new step= 1.90 predicted energy= -17.197008 + step= 1.00 grad=-7.0D-07 hess= 1.9D-07 energy= -17.197008 mode=downhill + new step= 1.89 predicted energy= -17.197008 -------- Step 3 @@ -2788,9 +2795,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000001 -0.08114886 -0.00000000 - 2 H 1.0000 -0.74592559 0.47882443 0.00000000 - 3 H 1.0000 0.74592559 0.47882443 0.00000000 + 1 O 8.0000 0.00000000 -0.08115568 0.00000000 + 2 H 1.0000 -0.74592382 0.47882784 -0.00000000 + 3 H 1.0000 0.74592382 0.47882784 -0.00000000 Atomic Mass ----------- @@ -2799,13 +2806,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4322428448 + Effective nuclear repulsion energy (a.u.) 9.4321977413 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000813 0.5829010557 0.0000000000 + 0.0000000656 0.5828109076 -0.0000000000 **************************************************** * * @@ -2822,14 +2829,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:16 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:21:58 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2903,13 +2910,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:18 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:21:59 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700733E+02 -0.38802E-07 0.32218E-05 - 20 -0.1719700736E+02 -0.27123E-07 0.40701E-09 + 10 -0.1719700734E+02 -0.38050E-07 0.31353E-05 + 20 -0.1719700736E+02 -0.26613E-07 0.40032E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:33 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:22:19 2022 <<< == Summary Of Results == @@ -2917,25 +2924,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700736E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4479298966E+01 ( -0.11198E+01/electron) - hartree energy : 0.1709626671E+02 ( 0.42741E+01/electron) - exc-corr energy : -0.3490797737E+01 ( -0.87270E+00/electron) - HF exchange energy : -0.7697996594E+00 ( -0.19245E+00/electron) - ion-ion energy : 0.2635069173E+01 ( 0.87836E+00/ion) + total orbital energy: -0.4479289469E+01 ( -0.11198E+01/electron) + hartree energy : 0.1709624044E+02 ( 0.42741E+01/electron) + exc-corr energy : -0.3490794321E+01 ( -0.87270E+00/electron) + HF exchange energy : -0.7697984336E+00 ( -0.19245E+00/electron) + ion-ion energy : 0.2635035642E+01 ( 0.87835E+00/ion) - kinetic (planewave) : 0.1244643788E+02 ( 0.31116E+01/electron) - V_local (planewave) : -0.4385601037E+02 ( -0.10964E+02/electron) - V_nl (planewave) : -0.1258173342E+01 ( -0.31454E+00/electron) - V_Coul (planewave) : 0.3419253341E+02 ( 0.85481E+01/electron) - V_xc. (planewave) : -0.4464487223E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539599319E+01 ( -0.38490E+00/electron) - Virial Coefficient : -0.1236188030E+01 + kinetic (planewave) : 0.1244641554E+02 ( 0.31116E+01/electron) + V_local (planewave) : -0.4385594280E+02 ( -0.10964E+02/electron) + V_nl (planewave) : -0.1258163435E+01 ( -0.31454E+00/electron) + V_Coul (planewave) : 0.3419248088E+02 ( 0.85481E+01/electron) + V_xc. (planewave) : -0.4464482792E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539596867E+01 ( -0.38490E+00/electron) + Virial Coefficient : -0.1236187888E+01 orbital energies: - -0.3049416E+00 ( -8.298eV) - -0.3786558E+00 ( -10.304eV) - -0.5376807E+00 ( -14.631eV) - -0.1018371E+01 ( -27.712eV) + -0.3049412E+00 ( -8.298eV) + -0.3786573E+00 ( -10.304eV) + -0.5376763E+00 ( -14.631eV) + -0.1018370E+01 ( -27.711eV) Total PSPW energy : -0.1719700736E+02 @@ -2952,7 +2959,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0195, 0.0000 ) spin down ( 0.0000, 0.0195, 0.0000 ) total ( 0.0000, 0.0195, 0.0000 ) -ionic ( 0.0000, 0.1112, 0.0000 ) +ionic ( 0.0000, 0.1112, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2966,14 +2973,14 @@ Translation force removed: ( -0.00000 -0.00025 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000129 0.000000 ) - 2 H ( -0.000071 0.000514 -0.000000 ) - 3 H ( 0.000071 0.000514 -0.000000 ) - C.O.M. ( -0.000000 -0.000000 -0.000000 ) + 1 O ( -0.000000 -0.000126 0.000000 ) + 2 H ( -0.000069 0.000504 -0.000000 ) + 3 H ( 0.000069 0.000504 -0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.745407E-03 - |F|/nion = 0.248469E-03 - max|Fatom|= 0.519184E-03 ( 0.027eV/Angstrom) + |F| = 0.730909E-03 + |F|/nion = 0.243636E-03 + max|Fatom|= 0.509081E-03 ( 0.026eV/Angstrom) @@ -2986,50 +2993,50 @@ Translation force removed: ( -0.00000 -0.00025 0.00000) == Timing == cputime in seconds - prologue : 0.158233E+01 - main loop : 0.149928E+02 - epilogue : 0.884290E-01 - total : 0.166636E+02 - cputime/step: 0.555290E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.143597E+01 + main loop : 0.193712E+02 + epilogue : 0.776950E-01 + total : 0.208848E+02 + cputime/step: 0.717451E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.166663E+02 0.617271E+00 100.0 % - i/o time : 0.191971E+00 0.711004E-02 1.2 % - FFTs : 0.252786E+01 0.936243E-01 15.2 % - dot products : 0.101619E+00 0.376365E-02 0.6 % - geodesic : 0.110717E+00 0.410063E-02 0.7 % - ffm_dgemm : 0.109080E-01 0.404001E-03 0.1 % - fmf_dgemm : 0.907279E-01 0.336029E-02 0.5 % - mmm_dgemm : 0.207999E-03 0.770367E-05 0.0 % - m_diagonalize : 0.321989E-03 0.119255E-04 0.0 % - exchange correlation : 0.433955E+01 0.160724E+00 26.0 % - local pseudopotentials : 0.760200E-02 0.281556E-03 0.0 % - non-local pseudopotentials : 0.107465E+00 0.398019E-02 0.6 % - hartree potentials : 0.200980E+00 0.744369E-02 1.2 % - ion-ion interaction : 0.143740E-01 0.532370E-03 0.1 % - structure factors : 0.230969E-01 0.855440E-03 0.1 % - phase factors : 0.100000E-04 0.370370E-06 0.0 % - masking and packing : 0.131251E+01 0.486115E-01 7.9 % - queue fft : 0.754813E+01 0.279560E+00 45.3 % - queue fft (serial) : 0.259249E+01 0.960182E-01 15.6 % - queue fft (message passing): 0.463853E+01 0.171797E+00 27.8 % - HFX potential : 0.745169E+01 0.275988E+00 44.7 % - non-local psp FFM : 0.475450E-01 0.176093E-02 0.3 % - non-local psp FMF : 0.367700E-01 0.136185E-02 0.2 % - non-local psp FFM A : 0.143489E-01 0.531442E-03 0.1 % - non-local psp FFM B : 0.160820E-01 0.595630E-03 0.1 % + total time : 0.208868E+02 0.773587E+00 100.0 % + i/o time : 0.179071E+00 0.663226E-02 0.9 % + FFTs : 0.427959E+01 0.158503E+00 20.5 % + dot products : 0.819597E-01 0.303554E-02 0.4 % + geodesic : 0.638680E-01 0.236548E-02 0.3 % + ffm_dgemm : 0.109310E-01 0.404853E-03 0.1 % + fmf_dgemm : 0.419289E-01 0.155292E-02 0.2 % + mmm_dgemm : 0.261000E-03 0.966667E-05 0.0 % + m_diagonalize : 0.301990E-03 0.111848E-04 0.0 % + exchange correlation : 0.551203E+01 0.204149E+00 26.4 % + local pseudopotentials : 0.485000E-02 0.179630E-03 0.0 % + non-local pseudopotentials : 0.737400E-01 0.273111E-02 0.4 % + hartree potentials : 0.126565E+00 0.468758E-02 0.6 % + ion-ion interaction : 0.704300E-02 0.260852E-03 0.0 % + structure factors : 0.184849E-01 0.684626E-03 0.1 % + phase factors : 0.899900E-05 0.333296E-06 0.0 % + masking and packing : 0.893539E+00 0.330941E-01 4.3 % + queue fft : 0.112175E+02 0.415463E+00 53.7 % + queue fft (serial) : 0.783051E+01 0.290019E+00 37.5 % + queue fft (message passing): 0.318201E+01 0.117852E+00 15.2 % + HFX potential : 0.938578E+01 0.347621E+00 44.9 % + non-local psp FFM : 0.431440E-01 0.159793E-02 0.2 % + non-local psp FMF : 0.117770E-01 0.436185E-03 0.1 % + non-local psp FFM A : 0.122489E-01 0.453664E-03 0.1 % + non-local psp FFM B : 0.188400E-01 0.697778E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:33 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:22:19 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.19700736 -2.6D-07 0.00051 0.00025 0.00097 0.00204 284.5 +@ 3 -17.19700736 -2.7D-07 0.00050 0.00024 0.00097 0.00203 429.6 ok ok **************************************************** @@ -3047,14 +3054,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:33 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:22:19 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3128,13 +3135,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:34 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:22:20 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700765E+02 -0.21980E-07 0.32063E-05 - 20 -0.1719700766E+02 -0.14393E-07 0.16530E-09 + 10 -0.1719700765E+02 -0.21314E-07 0.31064E-05 + 20 -0.1719700766E+02 -0.13961E-07 0.16020E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:49 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:22:39 2022 <<< == Summary Of Results == @@ -3142,24 +3149,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700766E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478782794E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709493884E+02 ( 0.42737E+01/electron) - exc-corr energy : -0.3490630349E+01 ( -0.87266E+00/electron) - HF exchange energy : -0.7697388576E+00 ( -0.19243E+00/electron) - ion-ion energy : 0.2633335279E+01 ( 0.87778E+00/ion) + total orbital energy: -0.4478784196E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709493991E+02 ( 0.42737E+01/electron) + exc-corr energy : -0.3490630438E+01 ( -0.87266E+00/electron) + HF exchange energy : -0.7697389002E+00 ( -0.19243E+00/electron) + ion-ion energy : 0.2633337683E+01 ( 0.87778E+00/ion) - kinetic (planewave) : 0.1244519781E+02 ( 0.31113E+01/electron) - V_local (planewave) : -0.4385258916E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257521224E+01 ( -0.31438E+00/electron) - V_Coul (planewave) : 0.3418987768E+02 ( 0.85475E+01/electron) - V_xc. (planewave) : -0.4464270180E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539477715E+01 ( -0.38487E+00/electron) - Virial Coefficient : -0.1236179860E+01 + kinetic (planewave) : 0.1244519923E+02 ( 0.31113E+01/electron) + V_local (planewave) : -0.4385259263E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257522522E+01 ( -0.31438E+00/electron) + V_Coul (planewave) : 0.3418987982E+02 ( 0.85475E+01/electron) + V_xc. (planewave) : -0.4464270293E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539477800E+01 ( -0.38487E+00/electron) + Virial Coefficient : -0.1236179939E+01 orbital energies: - -0.3049228E+00 ( -8.297eV) - -0.3787873E+00 ( -10.307eV) - -0.5373767E+00 ( -14.623eV) + -0.3049229E+00 ( -8.297eV) + -0.3787871E+00 ( -10.307eV) + -0.5373773E+00 ( -14.623eV) -0.1018305E+01 ( -27.710eV) Total PSPW energy : -0.1719700766E+02 @@ -3177,7 +3184,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0190, 0.0000 ) spin down ( -0.0000, 0.0190, 0.0000 ) total ( -0.0000, 0.0190, 0.0000 ) -ionic ( -0.0000, 0.1106, 0.0000 ) +ionic ( -0.0000, 0.1106, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3194,49 +3201,49 @@ mu = ( -0.0000, 0.7330, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.154590E+01 - main loop : 0.147646E+02 - epilogue : 0.971690E-01 - total : 0.164077E+02 - cputime/step: 0.546838E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.142008E+01 + main loop : 0.193405E+02 + epilogue : 0.775030E-01 + total : 0.208381E+02 + cputime/step: 0.716315E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.164098E+02 0.607772E+00 100.0 % - i/o time : 0.197870E+00 0.732852E-02 1.2 % - FFTs : 0.259303E+01 0.960383E-01 15.8 % - dot products : 0.100529E+00 0.372329E-02 0.6 % - geodesic : 0.110572E+00 0.409526E-02 0.7 % - ffm_dgemm : 0.106690E-01 0.395149E-03 0.1 % - fmf_dgemm : 0.904869E-01 0.335137E-02 0.6 % - mmm_dgemm : 0.210999E-03 0.781478E-05 0.0 % - m_diagonalize : 0.308990E-03 0.114441E-04 0.0 % - exchange correlation : 0.439839E+01 0.162904E+00 26.8 % - local pseudopotentials : 0.274400E-02 0.101630E-03 0.0 % - non-local pseudopotentials : 0.104957E+00 0.388730E-02 0.6 % - hartree potentials : 0.195137E+00 0.722728E-02 1.2 % - ion-ion interaction : 0.739200E-02 0.273778E-03 0.0 % - structure factors : 0.192399E-01 0.712589E-03 0.1 % - phase factors : 0.900000E-05 0.333333E-06 0.0 % - masking and packing : 0.129083E+01 0.478084E-01 7.9 % - queue fft : 0.733280E+01 0.271585E+00 44.7 % - queue fft (serial) : 0.252929E+01 0.936775E-01 15.4 % - queue fft (message passing): 0.450494E+01 0.166850E+00 27.5 % - HFX potential : 0.718701E+01 0.266185E+00 43.8 % - non-local psp FFM : 0.488820E-01 0.181045E-02 0.3 % - non-local psp FMF : 0.377570E-01 0.139841E-02 0.2 % - non-local psp FFM A : 0.151119E-01 0.559702E-03 0.1 % - non-local psp FFM B : 0.177710E-01 0.658185E-03 0.1 % + total time : 0.208401E+02 0.771855E+00 100.0 % + i/o time : 0.171826E+00 0.636393E-02 0.8 % + FFTs : 0.427157E+01 0.158206E+00 20.5 % + dot products : 0.760738E-01 0.281755E-02 0.4 % + geodesic : 0.631070E-01 0.233730E-02 0.3 % + ffm_dgemm : 0.106820E-01 0.395631E-03 0.1 % + fmf_dgemm : 0.418878E-01 0.155140E-02 0.2 % + mmm_dgemm : 0.246000E-03 0.911111E-05 0.0 % + m_diagonalize : 0.300990E-03 0.111478E-04 0.0 % + exchange correlation : 0.550074E+01 0.203731E+00 26.4 % + local pseudopotentials : 0.206000E-02 0.762963E-04 0.0 % + non-local pseudopotentials : 0.680590E-01 0.252070E-02 0.3 % + hartree potentials : 0.125733E+00 0.465676E-02 0.6 % + ion-ion interaction : 0.393600E-02 0.145778E-03 0.0 % + structure factors : 0.157299E-01 0.582589E-03 0.1 % + phase factors : 0.999900E-05 0.370333E-06 0.0 % + masking and packing : 0.896170E+00 0.331915E-01 4.3 % + queue fft : 0.112059E+02 0.415034E+00 53.8 % + queue fft (serial) : 0.781862E+01 0.289579E+00 37.5 % + queue fft (message passing): 0.318143E+01 0.117831E+00 15.3 % + HFX potential : 0.938732E+01 0.347679E+00 45.0 % + non-local psp FFM : 0.423900E-01 0.157000E-02 0.2 % + non-local psp FMF : 0.115050E-01 0.426111E-03 0.1 % + non-local psp FFM A : 0.120749E-01 0.447220E-03 0.1 % + non-local psp FFM B : 0.186230E-01 0.689741E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:49 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:22:40 2022 <<< Line search: - step= 1.00 grad=-5.4D-07 hess= 2.3D-07 energy= -17.197008 mode=downhill - new step= 1.16 predicted energy= -17.197008 + step= 1.00 grad=-5.3D-07 hess= 2.2D-07 energy= -17.197008 mode=downhill + new step= 1.17 predicted energy= -17.197008 -------- Step 4 @@ -3250,9 +3257,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08173037 -0.00000000 - 2 H 1.0000 -0.74563858 0.47911518 0.00000000 - 3 H 1.0000 0.74563858 0.47911519 0.00000000 + 1 O 8.0000 -0.00000000 -0.08173391 0.00000000 + 2 H 1.0000 -0.74563675 0.47911695 -0.00000000 + 3 H 1.0000 0.74563675 0.47911695 -0.00000000 Atomic Mass ----------- @@ -3261,13 +3268,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4295136281 + Effective nuclear repulsion energy (a.u.) 9.4294977165 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000254 0.5752087988 0.0000000000 + -0.0000000215 0.5751620094 -0.0000000000 **************************************************** * * @@ -3284,14 +3291,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:49 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:22:40 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3365,40 +3372,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:51 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:22:41 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700761E+02 -0.53466E-07 0.70447E-07 + 10 -0.1719700760E+02 -0.59321E-07 0.78698E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:55 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:22:47 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478679066E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709475439E+02 ( 0.42737E+01/electron) - exc-corr energy : -0.3490612069E+01 ( -0.87265E+00/electron) - HF exchange energy : -0.7697314105E+00 ( -0.19243E+00/electron) - ion-ion energy : 0.2633060700E+01 ( 0.87769E+00/ion) + total energy : -0.1719700760E+02 ( -0.57323E+01/ion) + total orbital energy: -0.4478674863E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709474632E+02 ( 0.42737E+01/electron) + exc-corr energy : -0.3490611318E+01 ( -0.87265E+00/electron) + HF exchange energy : -0.7697310955E+00 ( -0.19243E+00/electron) + ion-ion energy : 0.2633049009E+01 ( 0.87768E+00/ion) - kinetic (planewave) : 0.1244503778E+02 ( 0.31113E+01/electron) - V_local (planewave) : -0.4385209732E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257419682E+01 ( -0.31435E+00/electron) - V_Coul (planewave) : 0.3418950877E+02 ( 0.85474E+01/electron) - V_xc. (planewave) : -0.4464245803E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539462821E+01 ( -0.38487E+00/electron) - Virial Coefficient : -0.1236175759E+01 + kinetic (planewave) : 0.1244503134E+02 ( 0.31113E+01/electron) + V_local (planewave) : -0.4385207648E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257415372E+01 ( -0.31435E+00/electron) + V_Coul (planewave) : 0.3418949264E+02 ( 0.85474E+01/electron) + V_xc. (planewave) : -0.4464244794E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539462191E+01 ( -0.38487E+00/electron) + Virial Coefficient : -0.1236175594E+01 orbital energies: - -0.3049210E+00 ( -8.297eV) - -0.3788230E+00 ( -10.308eV) - -0.5373162E+00 ( -14.621eV) - -0.1018279E+01 ( -27.709eV) + -0.3049209E+00 ( -8.297eV) + -0.3788248E+00 ( -10.308eV) + -0.5373135E+00 ( -14.621eV) + -0.1018278E+01 ( -27.709eV) - Total PSPW energy : -0.1719700761E+02 + Total PSPW energy : -0.1719700760E+02 === Spin Contamination === @@ -3413,28 +3420,28 @@ Time spent doing total step percent spin up ( -0.0000, 0.0189, 0.0000 ) spin down ( -0.0000, 0.0189, 0.0000 ) total ( -0.0000, 0.0189, 0.0000 ) -ionic ( -0.0000, 0.1105, 0.0000 ) +ionic ( -0.0000, 0.1105, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0000, 0.7327, -0.0000 ) au -|mu| = 0.7327 au, 1.8623 Debye +|mu| = 0.7327 au, 1.8622 Debye -Translation force removed: ( 0.00000 0.00072 0.00000) +Translation force removed: ( 0.00000 0.00075 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000167 0.000000 ) - 2 H ( 0.000018 -0.000667 -0.000000 ) - 3 H ( -0.000018 -0.000667 -0.000000 ) - C.O.M. ( 0.000000 -0.000000 -0.000000 ) + 1 O ( 0.000000 0.000176 0.000000 ) + 2 H ( 0.000021 -0.000702 -0.000000 ) + 3 H ( -0.000021 -0.000702 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.958703E-03 - |F|/nion = 0.319568E-03 - max|Fatom|= 0.667559E-03 ( 0.034eV/Angstrom) + |F| = 0.100887E-02 + |F|/nion = 0.336289E-03 + max|Fatom|= 0.702489E-03 ( 0.036eV/Angstrom) @@ -3447,50 +3454,50 @@ Translation force removed: ( 0.00000 0.00072 0.00000) == Timing == cputime in seconds - prologue : 0.162854E+01 - main loop : 0.465140E+01 - epilogue : 0.841830E-01 - total : 0.636413E+01 - cputime/step: 0.581425E+00 ( 8 evalulations, 3 linesearches) + prologue : 0.142244E+01 + main loop : 0.591538E+01 + epilogue : 0.827030E-01 + total : 0.742052E+01 + cputime/step: 0.739422E+00 ( 8 evalulations, 3 linesearches) Time spent doing total step percent - total time : 0.636627E+01 0.795784E+00 100.0 % - i/o time : 0.210304E+00 0.262880E-01 3.3 % - FFTs : 0.782910E+00 0.978637E-01 12.3 % - dot products : 0.350899E-01 0.438623E-02 0.6 % - geodesic : 0.276170E-01 0.345212E-02 0.4 % - ffm_dgemm : 0.276701E-02 0.345876E-03 0.0 % - fmf_dgemm : 0.231150E-01 0.288937E-02 0.4 % - mmm_dgemm : 0.540000E-04 0.675000E-05 0.0 % - m_diagonalize : 0.969960E-04 0.121245E-04 0.0 % - exchange correlation : 0.132572E+01 0.165715E+00 20.8 % - local pseudopotentials : 0.838500E-02 0.104812E-02 0.1 % - non-local pseudopotentials : 0.365440E-01 0.456800E-02 0.6 % - hartree potentials : 0.671069E-01 0.838836E-02 1.1 % - ion-ion interaction : 0.568600E-02 0.710750E-03 0.1 % - structure factors : 0.103530E-01 0.129412E-02 0.2 % - phase factors : 0.140000E-04 0.175000E-05 0.0 % - masking and packing : 0.445438E+00 0.556797E-01 7.0 % - queue fft : 0.235686E+01 0.294608E+00 37.0 % - queue fft (serial) : 0.791801E+00 0.989751E-01 12.4 % - queue fft (message passing): 0.146407E+01 0.183009E+00 23.0 % - HFX potential : 0.232857E+01 0.291071E+00 36.6 % - non-local psp FFM : 0.141510E-01 0.176888E-02 0.2 % - non-local psp FMF : 0.118230E-01 0.147787E-02 0.2 % - non-local psp FFM A : 0.437998E-02 0.547498E-03 0.1 % - non-local psp FFM B : 0.483000E-02 0.603750E-03 0.1 % + total time : 0.742249E+01 0.927812E+00 100.0 % + i/o time : 0.175429E+00 0.219286E-01 2.4 % + FFTs : 0.130660E+01 0.163325E+00 17.6 % + dot products : 0.282429E-01 0.353036E-02 0.4 % + geodesic : 0.167940E-01 0.209925E-02 0.2 % + ffm_dgemm : 0.312101E-02 0.390126E-03 0.0 % + fmf_dgemm : 0.112230E-01 0.140287E-02 0.2 % + mmm_dgemm : 0.650000E-04 0.812500E-05 0.0 % + m_diagonalize : 0.999980E-04 0.124998E-04 0.0 % + exchange correlation : 0.166414E+01 0.208017E+00 22.4 % + local pseudopotentials : 0.519600E-02 0.649500E-03 0.1 % + non-local pseudopotentials : 0.276520E-01 0.345650E-02 0.4 % + hartree potentials : 0.420649E-01 0.525811E-02 0.6 % + ion-ion interaction : 0.585500E-02 0.731875E-03 0.1 % + structure factors : 0.883896E-02 0.110487E-02 0.1 % + phase factors : 0.799900E-05 0.999875E-06 0.0 % + masking and packing : 0.290577E+00 0.363221E-01 3.9 % + queue fft : 0.339271E+01 0.424088E+00 45.7 % + queue fft (serial) : 0.233565E+01 0.291956E+00 31.5 % + queue fft (message passing): 0.992529E+00 0.124066E+00 13.4 % + HFX potential : 0.284448E+01 0.355560E+00 38.3 % + non-local psp FFM : 0.144690E-01 0.180863E-02 0.2 % + non-local psp FMF : 0.387000E-02 0.483750E-03 0.1 % + non-local psp FFM A : 0.401198E-02 0.501498E-03 0.1 % + non-local psp FFM B : 0.601800E-02 0.752250E-03 0.1 % == HFX Counters == HFX Evalulations = 8 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:56 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:22:47 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.19700761 -2.5D-07 0.00067 0.00032 0.00052 0.00110 307.3 +@ 4 -17.19700760 -2.4D-07 0.00070 0.00034 0.00051 0.00109 457.8 ok ok **************************************************** @@ -3508,14 +3515,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:56 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:22:47 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3589,13 +3596,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:57 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:22:48 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700760E+02 -0.82996E-08 0.14435E-05 - 20 -0.1719700761E+02 -0.55851E-08 0.85129E-10 + 10 -0.1719700760E+02 -0.86117E-08 0.15033E-05 + 20 -0.1719700761E+02 -0.58008E-08 0.88616E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:03:12 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:23:09 2022 <<< == Summary Of Results == @@ -3603,24 +3610,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478947966E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709541834E+02 ( 0.42739E+01/electron) - exc-corr energy : -0.3490688069E+01 ( -0.87267E+00/electron) - HF exchange energy : -0.7697605251E+00 ( -0.19244E+00/electron) - ion-ion energy : 0.2633941213E+01 ( 0.87798E+00/ion) + total orbital energy: -0.4478951906E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709542931E+02 ( 0.42739E+01/electron) + exc-corr energy : -0.3490689469E+01 ( -0.87267E+00/electron) + HF exchange energy : -0.7697610324E+00 ( -0.19244E+00/electron) + ion-ion energy : 0.2633955205E+01 ( 0.87799E+00/ion) - kinetic (planewave) : 0.1244567070E+02 ( 0.31114E+01/electron) - V_local (planewave) : -0.4385378757E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257801689E+01 ( -0.31445E+00/electron) - V_Coul (planewave) : 0.3419083667E+02 ( 0.85477E+01/electron) - V_xc. (planewave) : -0.4464345023E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539521050E+01 ( -0.38488E+00/electron) - Virial Coefficient : -0.1236180676E+01 + kinetic (planewave) : 0.1244568068E+02 ( 0.31114E+01/electron) + V_local (planewave) : -0.4385381562E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257806679E+01 ( -0.31445E+00/electron) + V_Coul (planewave) : 0.3419085862E+02 ( 0.85477E+01/electron) + V_xc. (planewave) : -0.4464346838E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539522065E+01 ( -0.38488E+00/electron) + Virial Coefficient : -0.1236180721E+01 orbital energies: - -0.3049262E+00 ( -8.298eV) - -0.3787017E+00 ( -10.305eV) - -0.5375285E+00 ( -14.627eV) + -0.3049263E+00 ( -8.298eV) + -0.3787007E+00 ( -10.305eV) + -0.5375308E+00 ( -14.627eV) -0.1018318E+01 ( -27.710eV) Total PSPW energy : -0.1719700761E+02 @@ -3638,7 +3645,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0193, 0.0000 ) spin down ( 0.0000, 0.0193, 0.0000 ) total ( 0.0000, 0.0193, 0.0000 ) -ionic ( 0.0000, 0.1109, 0.0000 ) +ionic ( 0.0000, 0.1109, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3655,48 +3662,48 @@ mu = ( -0.0000, 0.7332, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.167039E+01 - main loop : 0.151661E+02 - epilogue : 0.875380E-01 - total : 0.169241E+02 - cputime/step: 0.561709E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.145797E+01 + main loop : 0.206960E+02 + epilogue : 0.862530E-01 + total : 0.222402E+02 + cputime/step: 0.766517E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.169261E+02 0.626893E+00 100.0 % - i/o time : 0.238095E+00 0.881833E-02 1.4 % - FFTs : 0.268618E+01 0.994883E-01 15.9 % - dot products : 0.118609E+00 0.439292E-02 0.7 % - geodesic : 0.135250E+00 0.500926E-02 0.8 % - ffm_dgemm : 0.144190E-01 0.534038E-03 0.1 % - fmf_dgemm : 0.102145E+00 0.378314E-02 0.6 % - mmm_dgemm : 0.235000E-03 0.870370E-05 0.0 % - m_diagonalize : 0.331990E-03 0.122959E-04 0.0 % - exchange correlation : 0.450976E+01 0.167028E+00 26.6 % - local pseudopotentials : 0.324000E-02 0.120000E-03 0.0 % - non-local pseudopotentials : 0.109220E+00 0.404519E-02 0.6 % - hartree potentials : 0.204625E+00 0.757869E-02 1.2 % - ion-ion interaction : 0.436100E-02 0.161519E-03 0.0 % - structure factors : 0.182859E-01 0.677256E-03 0.1 % - phase factors : 0.100000E-04 0.370370E-06 0.0 % - masking and packing : 0.132307E+01 0.490028E-01 7.8 % - queue fft : 0.746862E+01 0.276615E+00 44.1 % - queue fft (serial) : 0.257539E+01 0.953847E-01 15.2 % - queue fft (message passing): 0.458621E+01 0.169860E+00 27.1 % - HFX potential : 0.727509E+01 0.269448E+00 43.0 % - non-local psp FFM : 0.525360E-01 0.194578E-02 0.3 % - non-local psp FMF : 0.379050E-01 0.140389E-02 0.2 % - non-local psp FFM A : 0.152159E-01 0.563553E-03 0.1 % - non-local psp FFM B : 0.177420E-01 0.657112E-03 0.1 % + total time : 0.222423E+02 0.823788E+00 100.0 % + i/o time : 0.192698E+00 0.713696E-02 0.9 % + FFTs : 0.454473E+01 0.168323E+00 20.4 % + dot products : 0.875858E-01 0.324392E-02 0.4 % + geodesic : 0.709470E-01 0.262767E-02 0.3 % + ffm_dgemm : 0.135110E-01 0.500408E-03 0.1 % + fmf_dgemm : 0.456469E-01 0.169062E-02 0.2 % + mmm_dgemm : 0.275998E-03 0.102221E-04 0.0 % + m_diagonalize : 0.345990E-03 0.128144E-04 0.0 % + exchange correlation : 0.582368E+01 0.215692E+00 26.2 % + local pseudopotentials : 0.220500E-02 0.816667E-04 0.0 % + non-local pseudopotentials : 0.740550E-01 0.274278E-02 0.3 % + hartree potentials : 0.145341E+00 0.538299E-02 0.7 % + ion-ion interaction : 0.520700E-02 0.192852E-03 0.0 % + structure factors : 0.172759E-01 0.639848E-03 0.1 % + phase factors : 0.109990E-04 0.407370E-06 0.0 % + masking and packing : 0.102907E+01 0.381137E-01 4.6 % + queue fft : 0.119306E+02 0.441872E+00 53.6 % + queue fft (serial) : 0.808875E+01 0.299583E+00 36.4 % + queue fft (message passing): 0.361091E+01 0.133737E+00 16.2 % + HFX potential : 0.100363E+02 0.371716E+00 45.1 % + non-local psp FFM : 0.440700E-01 0.163222E-02 0.2 % + non-local psp FMF : 0.134210E-01 0.497074E-03 0.1 % + non-local psp FFM A : 0.124929E-01 0.462701E-03 0.1 % + non-local psp FFM B : 0.189290E-01 0.701074E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:03:13 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:23:09 2022 <<< Line search: - step= 1.00 grad=-5.3D-07 hess= 5.3D-07 energy= -17.197008 mode=accept + step= 1.00 grad=-5.7D-07 hess= 5.7D-07 energy= -17.197008 mode=accept new step= 1.00 predicted energy= -17.197008 -------- @@ -3711,9 +3718,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.08138216 -0.00000000 - 2 H 1.0000 -0.74586177 0.47894108 0.00000000 - 3 H 1.0000 0.74586177 0.47894108 0.00000000 + 1 O 8.0000 0.00000000 -0.08137841 0.00000000 + 2 H 1.0000 -0.74586346 0.47893921 -0.00000000 + 3 H 1.0000 0.74586345 0.47893921 -0.00000000 Atomic Mass ----------- @@ -3722,13 +3729,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4307249287 + Effective nuclear repulsion energy (a.u.) 9.4307438939 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000094 0.5798149136 0.0000000000 + 0.0000000078 0.5798645253 -0.0000000000 **************************************************** * * @@ -3745,14 +3752,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:03:13 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:23:09 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3826,12 +3833,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:03:14 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:23:11 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700761E+02 -0.20409E-08 0.24292E-11 + 10 -0.1719700761E+02 -0.21194E-08 0.24972E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:03:17 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:23:15 2022 <<< == Summary Of Results == @@ -3839,24 +3846,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478946912E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709541955E+02 ( 0.42739E+01/electron) - exc-corr energy : -0.3490688327E+01 ( -0.87267E+00/electron) - HF exchange energy : -0.7697606068E+00 ( -0.19244E+00/electron) - ion-ion energy : 0.2633941213E+01 ( 0.87798E+00/ion) + total orbital energy: -0.4478950822E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709543056E+02 ( 0.42739E+01/electron) + exc-corr energy : -0.3490689732E+01 ( -0.87267E+00/electron) + HF exchange energy : -0.7697611159E+00 ( -0.19244E+00/electron) + ion-ion energy : 0.2633955205E+01 ( 0.87799E+00/ion) - kinetic (planewave) : 0.1244567175E+02 ( 0.31114E+01/electron) - V_local (planewave) : -0.4385379022E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257800978E+01 ( -0.31445E+00/electron) - V_Coul (planewave) : 0.3419083911E+02 ( 0.85477E+01/electron) - V_xc. (planewave) : -0.4464345361E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539521214E+01 ( -0.38488E+00/electron) - Virial Coefficient : -0.1236180558E+01 + kinetic (planewave) : 0.1244568176E+02 ( 0.31114E+01/electron) + V_local (planewave) : -0.4385381833E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257805956E+01 ( -0.31445E+00/electron) + V_Coul (planewave) : 0.3419086112E+02 ( 0.85477E+01/electron) + V_xc. (planewave) : -0.4464347183E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539522232E+01 ( -0.38488E+00/electron) + Virial Coefficient : -0.1236180600E+01 orbital energies: - -0.3049260E+00 ( -8.298eV) - -0.3787015E+00 ( -10.305eV) - -0.5375284E+00 ( -14.627eV) + -0.3049262E+00 ( -8.298eV) + -0.3787005E+00 ( -10.305eV) + -0.5375307E+00 ( -14.627eV) -0.1018318E+01 ( -27.710eV) Total PSPW energy : -0.1719700761E+02 @@ -3874,7 +3881,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0193, 0.0000 ) spin down ( 0.0000, 0.0193, 0.0000 ) total ( 0.0000, 0.0193, 0.0000 ) -ionic ( 0.0000, 0.1109, 0.0000 ) +ionic ( 0.0000, 0.1109, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3883,19 +3890,19 @@ mu = ( -0.0000, 0.7332, -0.0000 ) au |mu| = 0.7332 au, 1.8635 Debye -Translation force removed: ( -0.00000 -0.00013 0.00000) +Translation force removed: ( -0.00000 -0.00014 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000071 0.000000 ) - 2 H ( -0.000011 0.000286 -0.000000 ) - 3 H ( 0.000011 0.000286 -0.000000 ) - C.O.M. ( -0.000000 -0.000000 0.000000 ) + 1 O ( -0.000000 -0.000073 0.000000 ) + 2 H ( -0.000012 0.000291 -0.000000 ) + 3 H ( 0.000012 0.000291 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.410711E-03 - |F|/nion = 0.136904E-03 - max|Fatom|= 0.285987E-03 ( 0.015eV/Angstrom) + |F| = 0.417564E-03 + |F|/nion = 0.139188E-03 + max|Fatom|= 0.290760E-03 ( 0.015eV/Angstrom) @@ -3908,50 +3915,50 @@ Translation force removed: ( -0.00000 -0.00013 0.00000) == Timing == cputime in seconds - prologue : 0.161166E+01 - main loop : 0.243698E+01 - epilogue : 0.827120E-01 - total : 0.413136E+01 - cputime/step: 0.487397E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.150063E+01 + main loop : 0.403311E+01 + epilogue : 0.820660E-01 + total : 0.561581E+01 + cputime/step: 0.806623E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.413351E+01 0.826701E+00 100.0 % - i/o time : 0.223947E+00 0.447894E-01 5.4 % - FFTs : 0.417109E+00 0.834218E-01 10.1 % - dot products : 0.183709E-01 0.367418E-02 0.4 % - geodesic : 0.901100E-02 0.180220E-02 0.2 % - ffm_dgemm : 0.816003E-03 0.163201E-03 0.0 % - fmf_dgemm : 0.809599E-02 0.161920E-02 0.2 % - mmm_dgemm : 0.200000E-04 0.400000E-05 0.0 % - m_diagonalize : 0.479990E-04 0.959980E-05 0.0 % - exchange correlation : 0.739332E+00 0.147866E+00 17.9 % - local pseudopotentials : 0.601900E-02 0.120380E-02 0.1 % - non-local pseudopotentials : 0.209450E-01 0.418900E-02 0.5 % - hartree potentials : 0.392759E-01 0.785518E-02 1.0 % - ion-ion interaction : 0.547200E-02 0.109440E-02 0.1 % - structure factors : 0.712398E-02 0.142480E-02 0.2 % - phase factors : 0.280000E-04 0.560000E-05 0.0 % - masking and packing : 0.231906E+00 0.463811E-01 5.6 % - queue fft : 0.117972E+01 0.235943E+00 28.5 % - queue fft (serial) : 0.421282E+00 0.842563E-01 10.2 % - queue fft (message passing): 0.711007E+00 0.142201E+00 17.2 % - HFX potential : 0.114756E+01 0.229512E+00 27.8 % - non-local psp FFM : 0.734900E-02 0.146980E-02 0.2 % - non-local psp FMF : 0.622400E-02 0.124480E-02 0.2 % - non-local psp FFM A : 0.244299E-02 0.488598E-03 0.1 % - non-local psp FFM B : 0.276200E-02 0.552400E-03 0.1 % + total time : 0.561818E+01 0.112364E+01 100.0 % + i/o time : 0.196070E+00 0.392140E-01 3.5 % + FFTs : 0.925425E+00 0.185085E+00 16.5 % + dot products : 0.188869E-01 0.377738E-02 0.3 % + geodesic : 0.605700E-02 0.121140E-02 0.1 % + ffm_dgemm : 0.121800E-02 0.243600E-03 0.0 % + fmf_dgemm : 0.427099E-02 0.854197E-03 0.1 % + mmm_dgemm : 0.290000E-04 0.580000E-05 0.0 % + m_diagonalize : 0.589980E-04 0.117996E-04 0.0 % + exchange correlation : 0.112288E+01 0.224576E+00 20.0 % + local pseudopotentials : 0.544800E-02 0.108960E-02 0.1 % + non-local pseudopotentials : 0.194530E-01 0.389060E-02 0.3 % + hartree potentials : 0.282609E-01 0.565219E-02 0.5 % + ion-ion interaction : 0.557300E-02 0.111460E-02 0.1 % + structure factors : 0.773598E-02 0.154720E-02 0.1 % + phase factors : 0.900000E-05 0.180000E-05 0.0 % + masking and packing : 0.209539E+00 0.419077E-01 3.7 % + queue fft : 0.227823E+01 0.455646E+00 40.6 % + queue fft (serial) : 0.156369E+01 0.312739E+00 27.8 % + queue fft (message passing): 0.669877E+00 0.133975E+00 11.9 % + HFX potential : 0.185781E+01 0.371563E+00 33.1 % + non-local psp FFM : 0.837100E-02 0.167420E-02 0.1 % + non-local psp FMF : 0.302700E-02 0.605400E-03 0.1 % + non-local psp FFM A : 0.233599E-02 0.467197E-03 0.0 % + non-local psp FFM B : 0.369400E-02 0.738800E-03 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:03:17 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:23:15 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.19700761 -3.8D-09 0.00029 0.00014 0.00033 0.00066 328.3 +@ 5 -17.19700761 -7.8D-09 0.00029 0.00014 0.00034 0.00067 485.7 ok ok ok ok @@ -3962,7 +3969,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.19700761 -3.8D-09 0.00029 0.00014 0.00033 0.00066 328.3 +@ 5 -17.19700761 -7.8D-09 0.00029 0.00014 0.00034 0.00067 485.7 ok ok ok ok @@ -3974,9 +3981,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.08138216 -0.00000000 - 2 H 1.0000 -0.74586177 0.47894108 0.00000000 - 3 H 1.0000 0.74586177 0.47894108 0.00000000 + 1 O 8.0000 0.00000000 -0.08137841 0.00000000 + 2 H 1.0000 -0.74586346 0.47893921 -0.00000000 + 3 H 1.0000 0.74586345 0.47893921 -0.00000000 Atomic Mass ----------- @@ -3985,13 +3992,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4307249287 + Effective nuclear repulsion energy (a.u.) 9.4307438939 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000094 0.5798149136 0.0000000000 + 0.0000000078 0.5798645253 -0.0000000000 ============================================================================== internuclear distances @@ -4019,7 +4026,7 @@ Time spent doing total step percent - Task times cpu: 228.2s wall: 228.2s + Task times cpu: 315.6s wall: 315.6s NWChem Input Module @@ -4031,17 +4038,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4062,13 +4058,31 @@ 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 ------- @@ -4092,4 +4106,4 @@ MA usage statistics: 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: 328.4s wall: 328.4s + Total times cpu: 485.7s wall: 485.7s diff --git a/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out b/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out index 1deab403f5..c01d4519bb 100644 --- a/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out +++ b/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out @@ -1,4 +1,5 @@ - argument 1 = ../pspw_pbe0_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -53,7 +54,7 @@ task pspw optimize ignore - Northwest Computational Chemistry Package (NWChem) 7.0.0 + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- @@ -61,7 +62,7 @@ task pspw optimize ignore Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2019 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -86,17 +87,17 @@ task pspw optimize ignore Job information --------------- - hostname = WE38802 - program = nwchem - date = Thu Jan 9 18:28:06 2020 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 11:07:15 2022 - compiled = Thu_Jan_09_12:49:10_2020 - source = /Users/bylaska/nwchem-releases/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = N/A - ga revision = 5.7.0 - use scalapack = F - input = ../pspw_pbe0_h2o.nw + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw prefix = pspw_b3lyp_H2O1. data base = ./pspw_b3lyp_H2O1.db status = startup @@ -108,10 +109,10 @@ task pspw optimize ignore Memory information ------------------ - heap = 62259196 doubles = 475.0 Mbytes - stack = 62259201 doubles = 475.0 Mbytes - global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) - total = 249036797 doubles = 1900.0 Mbytes + heap = 96847640 doubles = 738.9 Mbytes + stack = 96847641 doubles = 738.9 Mbytes + global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) + total = 249036792 doubles = 1900.0 Mbytes verify = yes hardfail = no @@ -212,15 +213,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:28:06 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:07:15 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -235,7 +236,7 @@ task pspw optimize ignore number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -310,66 +311,67 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:28:06 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:07:16 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1521374750E+02 -0.69920E+00 0.23684E+01 + - 15 steepest descent iterations performed + 10 -0.1564399905E+02 -0.32833E+00 0.22691E+01 - 10 steepest descent iterations performed - 20 -0.1658999865E+02 -0.92254E-02 0.72123E-01 - 30 -0.1660575845E+02 -0.81899E-04 0.28563E-03 - 40 -0.1660588174E+02 -0.74844E-06 0.75760E-06 - 50 -0.1660588279E+02 -0.62687E-07 0.69732E-08 + 20 -0.1659589012E+02 -0.67423E-02 0.34129E-01 + 30 -0.1660580841E+02 -0.46477E-04 0.19796E-03 + 40 -0.1660588221E+02 -0.44210E-06 0.58271E-06 + 50 -0.1660588272E+02 -0.97062E-07 0.35611E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:28:15 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:07:33 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1660588279E+02 ( -0.55353E+01/ion) - total orbital energy: -0.4843797089E+01 ( -0.60547E+00/electron) - hartree energy : 0.1600579231E+02 ( 0.20007E+01/electron) - exc-corr energy : -0.3128532340E+01 ( -0.39107E+00/electron) - HF exchange energy : -0.9498298805E+00 ( -0.11873E+00/electron) + total energy : -0.1660588272E+02 ( -0.55353E+01/ion) + total orbital energy: -0.4843731629E+01 ( -0.60547E+00/electron) + hartree energy : 0.1600586427E+02 ( 0.20007E+01/electron) + exc-corr energy : -0.3128542044E+01 ( -0.39107E+00/electron) + HF exchange energy : -0.9498335646E+00 ( -0.11873E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1050710601E+02 ( 0.13134E+01/electron) - V_local (planewave) : -0.4125010469E+02 ( -0.51563E+01/electron) - V_nl (planewave) : -0.1569626392E+00 ( -0.19620E-01/electron) - V_Coul (planewave) : 0.3201158462E+02 ( 0.40014E+01/electron) - V_xc. (planewave) : -0.4055760632E+01 ( -0.50697E+00/electron) - K.S. HFX energy : -0.1899659761E+01 ( -0.23746E+00/electron) - Virial Coefficient : -0.1280204399E+01 + kinetic (planewave) : 0.1050713722E+02 ( 0.13134E+01/electron) + V_local (planewave) : -0.4125019569E+02 ( -0.51563E+01/electron) + V_nl (planewave) : -0.1569613590E+00 ( -0.19620E-01/electron) + V_Coul (planewave) : 0.3201172855E+02 ( 0.40015E+01/electron) + V_xc. (planewave) : -0.4055773221E+01 ( -0.50697E+00/electron) + K.S. HFX energy : -0.1899667129E+01 ( -0.23746E+00/electron) + Virial Coefficient : -0.1280196636E+01 orbital energies: - -0.3148283E+00 ( -8.567eV) -0.3148305E+00 ( -8.567eV) - -0.3963172E+00 ( -10.784eV) -0.3963258E+00 ( -10.785eV) - -0.5662614E+00 ( -15.409eV) -0.5662610E+00 ( -15.409eV) - -0.1144483E+01 ( -31.143eV) -0.1144490E+01 ( -31.143eV) + -0.3148193E+00 ( -8.567eV) -0.3148237E+00 ( -8.567eV) + -0.3963065E+00 ( -10.784eV) -0.3963203E+00 ( -10.785eV) + -0.5662542E+00 ( -15.409eV) -0.5662527E+00 ( -15.409eV) + -0.1144472E+01 ( -31.143eV) -0.1144482E+01 ( -31.143eV) - Total PSPW energy : -0.1660588279E+02 + Total PSPW energy : -0.1660588272E+02 === Spin Contamination === = 0.0000000000000000 - = 1.6047567719112976E-007 + = 2.8925628248188673E-007 == Center of Charge == spin up ( 0.0000, 0.0720, 0.0000 ) -spin down ( -0.0000, 0.0719, -0.0001 ) +spin down ( 0.0000, 0.0719, -0.0001 ) total ( 0.0000, 0.0719, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0002, 0.5243, 0.0001 ) au -|mu| = 0.5243 au, 1.3325 Debye +mu = ( -0.0002, 0.5243, 0.0002 ) au +|mu| = 0.5243 au, 1.3327 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -380,46 +382,46 @@ mu = ( -0.0002, 0.5243, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.740778E+00 - main loop : 0.889300E+01 - epilogue : 0.233590E-01 - total : 0.965714E+01 - cputime/step: 0.801171E-01 ( 111 evalulations, 45 linesearches) + prologue : 0.681081E+00 + main loop : 0.168479E+02 + epilogue : 0.214460E-01 + total : 0.175505E+02 + cputime/step: 0.139239E+00 ( 121 evalulations, 43 linesearches) Time spent doing total step percent - total time : 0.965924E+01 0.870202E-01 100.0 % - i/o time : 0.588734E+00 0.530391E-02 6.1 % - FFTs : 0.134222E+01 0.120920E-01 13.9 % - dot products : 0.914909E-01 0.824242E-03 0.9 % - geodesic : 0.127561E+00 0.114920E-02 1.3 % - ffm_dgemm : 0.145901E-01 0.131442E-03 0.2 % - fmf_dgemm : 0.797033E-01 0.718048E-03 0.8 % - mmm_dgemm : 0.757933E-03 0.682823E-05 0.0 % - m_diagonalize : 0.129396E-02 0.116573E-04 0.0 % - exchange correlation : 0.277856E+01 0.250320E-01 28.8 % - local pseudopotentials : 0.241000E-03 0.217117E-05 0.0 % - non-local pseudopotentials : 0.596330E-01 0.537234E-03 0.6 % - hartree potentials : 0.113794E+00 0.102517E-02 1.2 % - ion-ion interaction : 0.871000E-03 0.784685E-05 0.0 % - structure factors : 0.638956E-02 0.575636E-04 0.1 % - phase factors : 0.599900E-05 0.540450E-07 0.0 % - masking and packing : 0.747674E+00 0.673580E-02 7.7 % - queue fft : 0.438488E+01 0.395034E-01 45.4 % - queue fft (serial) : 0.192336E+01 0.173276E-01 19.9 % - queue fft (message passing): 0.233594E+01 0.210445E-01 24.2 % - HFX potential : 0.427883E+01 0.385480E-01 44.3 % - non-local psp FFM : 0.291771E-01 0.262857E-03 0.3 % - non-local psp FMF : 0.244480E-01 0.220252E-03 0.3 % - non-local psp FFM A : 0.651868E-02 0.587269E-04 0.1 % - non-local psp FFM B : 0.104141E-01 0.938204E-04 0.1 % + total time : 0.175526E+02 0.145063E+00 100.0 % + i/o time : 0.558774E+00 0.461797E-02 3.2 % + FFTs : 0.323268E+01 0.267164E-01 18.4 % + dot products : 0.991900E-01 0.819752E-03 0.6 % + geodesic : 0.836879E-01 0.691636E-03 0.5 % + ffm_dgemm : 0.182651E-01 0.150951E-03 0.1 % + fmf_dgemm : 0.329453E-01 0.272276E-03 0.2 % + mmm_dgemm : 0.117188E-02 0.968498E-05 0.0 % + m_diagonalize : 0.122296E-02 0.101071E-04 0.0 % + exchange correlation : 0.450879E+01 0.372627E-01 25.7 % + local pseudopotentials : 0.173000E-03 0.142975E-05 0.0 % + non-local pseudopotentials : 0.514030E-01 0.424818E-03 0.3 % + hartree potentials : 0.119258E+00 0.985601E-03 0.7 % + ion-ion interaction : 0.927000E-03 0.766116E-05 0.0 % + structure factors : 0.717349E-02 0.592851E-04 0.0 % + phase factors : 0.599900E-05 0.495785E-07 0.0 % + masking and packing : 0.796579E+00 0.658330E-02 4.5 % + queue fft : 0.104233E+02 0.861428E-01 59.4 % + queue fft (serial) : 0.784053E+01 0.647977E-01 44.7 % + queue fft (message passing): 0.245457E+01 0.202857E-01 14.0 % + HFX potential : 0.862115E+01 0.712491E-01 49.1 % + non-local psp FFM : 0.354791E-01 0.293216E-03 0.2 % + non-local psp FMF : 0.904700E-02 0.747686E-04 0.1 % + non-local psp FFM A : 0.656766E-02 0.542782E-04 0.0 % + non-local psp FFM B : 0.154550E-01 0.127727E-03 0.1 % == HFX Counters == - HFX Evalulations = 111 + HFX Evalulations = 121 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:28:15 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:07:33 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -435,7 +437,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:28:15 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:07:33 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -472,9 +474,13 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs + Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. + - exact norm=0.800000E+01 norm=0.800000E+01 corrected norm=0.800000E+01 (error=0.104199E-09) + + number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -549,14 +555,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:28:18 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:07:35 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1713986874E+02 -0.18849E-03 0.63755E-01 - 20 -0.1714025212E+02 -0.33490E-05 0.23244E-04 - 30 -0.1714025810E+02 -0.65161E-07 0.33127E-07 + 10 -0.1713986900E+02 -0.18845E-03 0.63755E-01 + 20 -0.1714025212E+02 -0.33472E-05 0.23232E-04 + 30 -0.1714025810E+02 -0.65200E-07 0.33296E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:28:38 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:08:23 2022 <<< == Summary Of Results == @@ -564,24 +570,24 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714025810E+02 ( -0.57134E+01/ion) - total orbital energy: -0.4642641183E+01 ( -0.58033E+00/electron) - hartree energy : 0.1680470393E+02 ( 0.21006E+01/electron) - exc-corr energy : -0.3231231798E+01 ( -0.40390E+00/electron) - HF exchange energy : -0.9807391478E+00 ( -0.12259E+00/electron) + total orbital energy: -0.4642641421E+01 ( -0.58033E+00/electron) + hartree energy : 0.1680470367E+02 ( 0.21006E+01/electron) + exc-corr energy : -0.3231231763E+01 ( -0.40390E+00/electron) + HF exchange energy : -0.9807391350E+00 ( -0.12259E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1213129421E+02 ( 0.15164E+01/electron) - V_local (planewave) : -0.4311771275E+02 ( -0.53897E+01/electron) - V_nl (planewave) : -0.1113220974E+01 ( -0.13915E+00/electron) - V_Coul (planewave) : 0.3360940786E+02 ( 0.42012E+01/electron) - V_xc. (planewave) : -0.4190931226E+01 ( -0.52387E+00/electron) - K.S. HFX energy : -0.1961478296E+01 ( -0.24518E+00/electron) - Virial Coefficient : -0.1221012106E+01 + kinetic (planewave) : 0.1213129407E+02 ( 0.15164E+01/electron) + V_local (planewave) : -0.4311771238E+02 ( -0.53897E+01/electron) + V_nl (planewave) : -0.1113220989E+01 ( -0.13915E+00/electron) + V_Coul (planewave) : 0.3360940734E+02 ( 0.42012E+01/electron) + V_xc. (planewave) : -0.4190931180E+01 ( -0.52387E+00/electron) + K.S. HFX energy : -0.1961478270E+01 ( -0.24518E+00/electron) + Virial Coefficient : -0.1221012131E+01 orbital energies: - -0.3263355E+00 ( -8.880eV) -0.3263355E+00 ( -8.880eV) - -0.3896100E+00 ( -10.602eV) -0.3896101E+00 ( -10.602eV) - -0.5637425E+00 ( -15.340eV) -0.5637425E+00 ( -15.340eV) + -0.3263355E+00 ( -8.880eV) -0.3263356E+00 ( -8.880eV) + -0.3896099E+00 ( -10.602eV) -0.3896102E+00 ( -10.602eV) + -0.5637426E+00 ( -15.340eV) -0.5637426E+00 ( -15.340eV) -0.1041632E+01 ( -28.344eV) -0.1041633E+01 ( -28.344eV) Total PSPW energy : -0.1714025810E+02 @@ -590,7 +596,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 3.5677771847986151E-010 + = 6.2227467623188204E-010 @@ -616,46 +622,46 @@ mu = ( 0.0000, 0.6702, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.238929E+01 - main loop : 0.205184E+02 - epilogue : 0.660540E-01 - total : 0.229737E+02 - cputime/step: 0.320600E+00 ( 64 evalulations, 29 linesearches) + prologue : 0.251163E+01 + main loop : 0.476874E+02 + epilogue : 0.722430E-01 + total : 0.502713E+02 + cputime/step: 0.745116E+00 ( 64 evalulations, 29 linesearches) Time spent doing total step percent - total time : 0.229755E+02 0.358993E+00 100.0 % - i/o time : 0.106161E+01 0.165877E-01 4.6 % - FFTs : 0.310559E+01 0.485248E-01 13.5 % - dot products : 0.130897E+00 0.204526E-02 0.6 % - geodesic : 0.199497E+00 0.311714E-02 0.9 % - ffm_dgemm : 0.195201E-01 0.305001E-03 0.1 % - fmf_dgemm : 0.154050E+00 0.240703E-02 0.7 % - mmm_dgemm : 0.485998E-03 0.759372E-05 0.0 % - m_diagonalize : 0.853974E-03 0.133433E-04 0.0 % - exchange correlation : 0.605656E+01 0.946338E-01 26.4 % - local pseudopotentials : 0.701000E-03 0.109531E-04 0.0 % - non-local pseudopotentials : 0.977320E-01 0.152706E-02 0.4 % - hartree potentials : 0.220122E+00 0.343940E-02 1.0 % - ion-ion interaction : 0.188600E-02 0.294688E-04 0.0 % - structure factors : 0.112747E-01 0.176168E-03 0.0 % - phase factors : 0.499900E-05 0.781094E-07 0.0 % - masking and packing : 0.142255E+01 0.222273E-01 6.2 % - queue fft : 0.110101E+02 0.172033E+00 47.9 % - queue fft (serial) : 0.568803E+01 0.888755E-01 24.8 % - queue fft (message passing): 0.497974E+01 0.778084E-01 21.7 % - HFX potential : 0.103503E+02 0.161723E+00 45.0 % - non-local psp FFM : 0.417071E-01 0.651673E-03 0.2 % - non-local psp FMF : 0.457810E-01 0.715328E-03 0.2 % - non-local psp FFM A : 0.929683E-02 0.145263E-03 0.0 % - non-local psp FFM B : 0.194750E-01 0.304297E-03 0.1 % + total time : 0.502730E+02 0.785515E+00 100.0 % + i/o time : 0.112078E+01 0.175122E-01 2.2 % + FFTs : 0.103427E+02 0.161604E+00 20.6 % + dot products : 0.149865E+00 0.234164E-02 0.3 % + geodesic : 0.143508E+00 0.224231E-02 0.3 % + ffm_dgemm : 0.273461E-01 0.427283E-03 0.1 % + fmf_dgemm : 0.829956E-01 0.129681E-02 0.2 % + mmm_dgemm : 0.708000E-03 0.110625E-04 0.0 % + m_diagonalize : 0.947974E-03 0.148121E-04 0.0 % + exchange correlation : 0.128801E+02 0.201252E+00 25.6 % + local pseudopotentials : 0.503000E-03 0.785937E-05 0.0 % + non-local pseudopotentials : 0.790100E-01 0.123453E-02 0.2 % + hartree potentials : 0.220626E+00 0.344728E-02 0.4 % + ion-ion interaction : 0.171100E-02 0.267344E-04 0.0 % + structure factors : 0.119348E-01 0.186481E-03 0.0 % + phase factors : 0.699900E-05 0.109359E-06 0.0 % + masking and packing : 0.150919E+01 0.235811E-01 3.0 % + queue fft : 0.308378E+02 0.481841E+00 61.3 % + queue fft (serial) : 0.252671E+02 0.394798E+00 50.3 % + queue fft (message passing): 0.524420E+01 0.819406E-01 10.4 % + HFX potential : 0.247359E+02 0.386498E+00 49.2 % + non-local psp FFM : 0.477761E-01 0.746501E-03 0.1 % + non-local psp FMF : 0.174940E-01 0.273344E-03 0.0 % + non-local psp FFM A : 0.861583E-02 0.134622E-03 0.0 % + non-local psp FFM B : 0.261640E-01 0.408813E-03 0.1 % == HFX Counters == HFX Evalulations = 64 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:28:38 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:08:23 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -671,7 +677,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:28:38 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:08:23 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -710,7 +716,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -785,13 +791,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:28:41 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:08:26 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1715360425E+02 -0.87306E-06 0.21425E-03 - 20 -0.1715360573E+02 -0.89654E-07 0.51473E-07 + 10 -0.1715360425E+02 -0.87308E-06 0.21425E-03 + 20 -0.1715360573E+02 -0.89653E-07 0.51473E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:00 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:08:57 2022 <<< == Summary Of Results == @@ -799,24 +805,24 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1715360573E+02 ( -0.57179E+01/ion) - total orbital energy: -0.4633629543E+01 ( -0.57920E+00/electron) + total orbital energy: -0.4633629536E+01 ( -0.57920E+00/electron) hartree energy : 0.1682780575E+02 ( 0.21035E+01/electron) - exc-corr energy : -0.3233908583E+01 ( -0.40424E+00/electron) - HF exchange energy : -0.9815812215E+00 ( -0.12270E+00/electron) + exc-corr energy : -0.3233908584E+01 ( -0.40424E+00/electron) + HF exchange energy : -0.9815812219E+00 ( -0.12270E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1217718012E+02 ( 0.15221E+01/electron) - V_local (planewave) : -0.4316333465E+02 ( -0.53954E+01/electron) - V_nl (planewave) : -0.1146415580E+01 ( -0.14330E+00/electron) - V_Coul (planewave) : 0.3365561149E+02 ( 0.42070E+01/electron) - V_xc. (planewave) : -0.4193508485E+01 ( -0.52419E+00/electron) - K.S. HFX energy : -0.1963162443E+01 ( -0.24540E+00/electron) + V_local (planewave) : -0.4316333466E+02 ( -0.53954E+01/electron) + V_nl (planewave) : -0.1146415583E+01 ( -0.14330E+00/electron) + V_Coul (planewave) : 0.3365561151E+02 ( 0.42070E+01/electron) + V_xc. (planewave) : -0.4193508486E+01 ( -0.52419E+00/electron) + K.S. HFX energy : -0.1963162444E+01 ( -0.24540E+00/electron) Virial Coefficient : -0.1219300944E+01 orbital energies: -0.3257290E+00 ( -8.864eV) -0.3257290E+00 ( -8.864eV) - -0.3888352E+00 ( -10.581eV) -0.3888352E+00 ( -10.581eV) - -0.5633491E+00 ( -15.330eV) -0.5633490E+00 ( -15.330eV) + -0.3888351E+00 ( -10.581eV) -0.3888352E+00 ( -10.581eV) + -0.5633490E+00 ( -15.330eV) -0.5633490E+00 ( -15.330eV) -0.1038901E+01 ( -28.270eV) -0.1038902E+01 ( -28.270eV) Total PSPW energy : -0.1715360573E+02 @@ -825,7 +831,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 6.5610628041667951E-011 + = 1.1237233366045984E-010 @@ -851,46 +857,46 @@ mu = ( 0.0000, 0.6722, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.294913E+01 - main loop : 0.191449E+02 - epilogue : 0.104459E+00 - total : 0.221985E+02 - cputime/step: 0.517430E+00 ( 37 evalulations, 16 linesearches) + prologue : 0.299464E+01 + main loop : 0.312023E+02 + epilogue : 0.106207E+00 + total : 0.343031E+02 + cputime/step: 0.843305E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step percent - total time : 0.222004E+02 0.600011E+00 100.0 % - i/o time : 0.157599E+01 0.425944E-01 7.1 % - FFTs : 0.279853E+01 0.756358E-01 12.6 % - dot products : 0.154855E+00 0.418528E-02 0.7 % - geodesic : 0.199731E+00 0.539813E-02 0.9 % - ffm_dgemm : 0.193910E-01 0.524082E-03 0.1 % - fmf_dgemm : 0.165863E+00 0.448278E-02 0.7 % - mmm_dgemm : 0.309000E-03 0.835135E-05 0.0 % - m_diagonalize : 0.492985E-03 0.133239E-04 0.0 % - exchange correlation : 0.561856E+01 0.151853E+00 25.3 % - local pseudopotentials : 0.161500E-02 0.436486E-04 0.0 % - non-local pseudopotentials : 0.115972E+00 0.313438E-02 0.5 % - hartree potentials : 0.324317E+00 0.876532E-02 1.5 % - ion-ion interaction : 0.262900E-02 0.710541E-04 0.0 % - structure factors : 0.132519E-01 0.358159E-03 0.1 % - phase factors : 0.799900E-05 0.216189E-06 0.0 % - masking and packing : 0.162694E+01 0.439714E-01 7.3 % - queue fft : 0.993271E+01 0.268452E+00 44.7 % - queue fft (serial) : 0.363900E+01 0.983514E-01 16.4 % - queue fft (message passing): 0.588833E+01 0.159144E+00 26.5 % - HFX potential : 0.984173E+01 0.265993E+00 44.3 % - non-local psp FFM : 0.469530E-01 0.126900E-02 0.2 % - non-local psp FMF : 0.546770E-01 0.147776E-02 0.2 % - non-local psp FFM A : 0.109779E-01 0.296700E-03 0.0 % - non-local psp FFM B : 0.227570E-01 0.615055E-03 0.1 % + total time : 0.343048E+02 0.927157E+00 100.0 % + i/o time : 0.158465E+01 0.428285E-01 4.6 % + FFTs : 0.612516E+01 0.165545E+00 17.9 % + dot products : 0.154852E+00 0.418520E-02 0.5 % + geodesic : 0.135101E+00 0.365138E-02 0.4 % + ffm_dgemm : 0.231870E-01 0.626677E-03 0.1 % + fmf_dgemm : 0.890128E-01 0.240575E-02 0.3 % + mmm_dgemm : 0.433000E-03 0.117027E-04 0.0 % + m_diagonalize : 0.526988E-03 0.142429E-04 0.0 % + exchange correlation : 0.864344E+01 0.233606E+00 25.2 % + local pseudopotentials : 0.118700E-02 0.320811E-04 0.0 % + non-local pseudopotentials : 0.909530E-01 0.245819E-02 0.3 % + hartree potentials : 0.279256E+00 0.754746E-02 0.8 % + ion-ion interaction : 0.275900E-02 0.745676E-04 0.0 % + structure factors : 0.149179E-01 0.403186E-03 0.0 % + phase factors : 0.699900E-05 0.189162E-06 0.0 % + masking and packing : 0.150663E+01 0.407198E-01 4.4 % + queue fft : 0.189068E+02 0.510995E+00 55.1 % + queue fft (serial) : 0.131943E+02 0.356602E+00 38.5 % + queue fft (message passing): 0.536266E+01 0.144937E+00 15.6 % + HFX potential : 0.160911E+02 0.434893E+00 46.9 % + non-local psp FFM : 0.528970E-01 0.142965E-02 0.2 % + non-local psp FMF : 0.214680E-01 0.580216E-03 0.1 % + non-local psp FFM A : 0.104499E-01 0.282430E-03 0.0 % + non-local psp FFM B : 0.293870E-01 0.794243E-03 0.1 % == HFX Counters == HFX Evalulations = 37 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:00 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:08:57 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -906,7 +912,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:00 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:08:57 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -945,7 +951,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1020,13 +1026,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:05 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:09:02 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1716409633E+02 -0.23218E-06 0.23522E-03 20 -0.1716409669E+02 -0.90403E-07 0.79253E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:35 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:09:53 2022 <<< == Summary Of Results == @@ -1034,23 +1040,23 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716409669E+02 ( -0.57214E+01/ion) - total orbital energy: -0.4631547637E+01 ( -0.57894E+00/electron) + total orbital energy: -0.4631547634E+01 ( -0.57894E+00/electron) hartree energy : 0.1684172673E+02 ( 0.21052E+01/electron) exc-corr energy : -0.3236668462E+01 ( -0.40458E+00/electron) - HF exchange energy : -0.9822485596E+00 ( -0.12278E+00/electron) + HF exchange energy : -0.9822485597E+00 ( -0.12278E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1221058792E+02 ( 0.15263E+01/electron) - V_local (planewave) : -0.4319783380E+02 ( -0.53997E+01/electron) - V_nl (planewave) : -0.1166308951E+01 ( -0.14579E+00/electron) + V_local (planewave) : -0.4319783381E+02 ( -0.53997E+01/electron) + V_nl (planewave) : -0.1166308950E+01 ( -0.14579E+00/electron) V_Coul (planewave) : 0.3368345346E+02 ( 0.42104E+01/electron) - V_xc. (planewave) : -0.4196949139E+01 ( -0.52462E+00/electron) + V_xc. (planewave) : -0.4196949140E+01 ( -0.52462E+00/electron) K.S. HFX energy : -0.1964497119E+01 ( -0.24556E+00/electron) - Virial Coefficient : -0.1218421139E+01 + Virial Coefficient : -0.1218421138E+01 orbital energies: -0.3261568E+00 ( -8.875eV) -0.3261568E+00 ( -8.875eV) - -0.3888502E+00 ( -10.581eV) -0.3888502E+00 ( -10.581eV) + -0.3888501E+00 ( -10.581eV) -0.3888502E+00 ( -10.581eV) -0.5635128E+00 ( -15.334eV) -0.5635128E+00 ( -15.334eV) -0.1037254E+01 ( -28.225eV) -0.1037254E+01 ( -28.225eV) @@ -1060,7 +1066,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 2.6601831848438451E-011 + = 4.5597303710565029E-011 @@ -1086,48 +1092,48 @@ mu = ( 0.0000, 0.6746, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.434137E+01 - main loop : 0.306510E+02 - epilogue : 0.162889E+00 - total : 0.351552E+02 - cputime/step: 0.928817E+00 ( 33 evalulations, 13 linesearches) + prologue : 0.482460E+01 + main loop : 0.507303E+02 + epilogue : 0.181879E+00 + total : 0.557368E+02 + cputime/step: 0.153728E+01 ( 33 evalulations, 13 linesearches) Time spent doing total step percent - total time : 0.351571E+02 0.106537E+01 100.0 % - i/o time : 0.280548E+01 0.850147E-01 8.0 % - FFTs : 0.508219E+01 0.154006E+00 14.5 % - dot products : 0.201520E+00 0.610668E-02 0.6 % - geodesic : 0.267309E+00 0.810027E-02 0.8 % - ffm_dgemm : 0.248780E-01 0.753880E-03 0.1 % - fmf_dgemm : 0.226227E+00 0.685536E-02 0.6 % - mmm_dgemm : 0.291000E-03 0.881818E-05 0.0 % - m_diagonalize : 0.404987E-03 0.122723E-04 0.0 % - exchange correlation : 0.920794E+01 0.279028E+00 26.2 % - local pseudopotentials : 0.251700E-02 0.762727E-04 0.0 % - non-local pseudopotentials : 0.177354E+00 0.537436E-02 0.5 % - hartree potentials : 0.445450E+00 0.134985E-01 1.3 % - ion-ion interaction : 0.456300E-02 0.138273E-03 0.0 % - structure factors : 0.210509E-01 0.637906E-03 0.1 % - phase factors : 0.900000E-05 0.272727E-06 0.0 % - masking and packing : 0.261719E+01 0.793087E-01 7.4 % - queue fft : 0.158900E+02 0.481516E+00 45.2 % - queue fft (serial) : 0.573018E+01 0.173642E+00 16.3 % - queue fft (message passing): 0.952705E+01 0.288699E+00 27.1 % - HFX potential : 0.154376E+02 0.467806E+00 43.9 % - non-local psp FFM : 0.678810E-01 0.205700E-02 0.2 % - non-local psp FMF : 0.854810E-01 0.259033E-02 0.2 % - non-local psp FFM A : 0.153429E-01 0.464937E-03 0.0 % - non-local psp FFM B : 0.335200E-01 0.101576E-02 0.1 % + total time : 0.557402E+02 0.168910E+01 100.0 % + i/o time : 0.314843E+01 0.954069E-01 5.6 % + FFTs : 0.104830E+02 0.317666E+00 18.8 % + dot products : 0.218363E+00 0.661707E-02 0.4 % + geodesic : 0.201361E+00 0.610185E-02 0.4 % + ffm_dgemm : 0.303160E-01 0.918668E-03 0.1 % + fmf_dgemm : 0.143734E+00 0.435557E-02 0.3 % + mmm_dgemm : 0.440000E-03 0.133333E-04 0.0 % + m_diagonalize : 0.476990E-03 0.144542E-04 0.0 % + exchange correlation : 0.142545E+02 0.431956E+00 25.6 % + local pseudopotentials : 0.307200E-02 0.930909E-04 0.0 % + non-local pseudopotentials : 0.157123E+00 0.476130E-02 0.3 % + hartree potentials : 0.415758E+00 0.125987E-01 0.7 % + ion-ion interaction : 0.384700E-02 0.116576E-03 0.0 % + structure factors : 0.246269E-01 0.746269E-03 0.0 % + phase factors : 0.130000E-04 0.393939E-06 0.0 % + masking and packing : 0.264290E+01 0.800878E-01 4.7 % + queue fft : 0.304432E+02 0.922520E+00 54.6 % + queue fft (serial) : 0.204573E+02 0.619917E+00 36.7 % + queue fft (message passing): 0.938452E+01 0.284379E+00 16.8 % + HFX potential : 0.258713E+02 0.783978E+00 46.4 % + non-local psp FFM : 0.804250E-01 0.243712E-02 0.1 % + non-local psp FMF : 0.476660E-01 0.144442E-02 0.1 % + non-local psp FFM A : 0.158939E-01 0.481634E-03 0.0 % + non-local psp FFM B : 0.447520E-01 0.135612E-02 0.1 % == HFX Counters == HFX Evalulations = 33 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:36 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:09:53 2022 <<< - Task times cpu: 90.0s wall: 90.0s + Task times cpu: 157.9s wall: 157.9s NWChem Input Module @@ -1149,7 +1155,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:36 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:09:53 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_b3lyp_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 @@ -1158,7 +1164,7 @@ Time spent doing total step percent number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1232,40 +1238,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:37 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:09:55 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716409673E+02 -0.36009E-07 0.82315E-10 + - 15 steepest descent iterations performed + 10 -0.1716409683E+02 -0.68454E-07 0.10453E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:40 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:10:09 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716409673E+02 ( -0.57214E+01/ion) - total orbital energy: -0.4631541881E+01 ( -0.11579E+01/electron) - hartree energy : 0.1684173272E+02 ( 0.42104E+01/electron) - exc-corr energy : -0.3236668485E+01 ( -0.80917E+00/electron) - HF exchange energy : -0.9822486406E+00 ( -0.24556E+00/electron) + total energy : -0.1716409683E+02 ( -0.57214E+01/ion) + total orbital energy: -0.4631492522E+01 ( -0.11579E+01/electron) + hartree energy : 0.1684178591E+02 ( 0.42104E+01/electron) + exc-corr energy : -0.3236672756E+01 ( -0.80917E+00/electron) + HF exchange energy : -0.9822506286E+00 ( -0.24556E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1221059553E+02 ( 0.30526E+01/electron) - V_local (planewave) : -0.4319784818E+02 ( -0.10799E+02/electron) - V_nl (planewave) : -0.1166308106E+01 ( -0.29158E+00/electron) - V_Coul (planewave) : 0.3368346544E+02 ( 0.84209E+01/electron) - V_xc. (planewave) : -0.4196949283E+01 ( -0.10492E+01/electron) - K.S. HFX energy : -0.1964497281E+01 ( -0.49112E+00/electron) - Virial Coefficient : -0.1218420518E+01 + kinetic (planewave) : 0.1221062900E+02 ( 0.30527E+01/electron) + V_local (planewave) : -0.4319796523E+02 ( -0.10799E+02/electron) + V_nl (planewave) : -0.1166271563E+01 ( -0.29157E+00/electron) + V_Coul (planewave) : 0.3368357181E+02 ( 0.84209E+01/electron) + V_xc. (planewave) : -0.4196955284E+01 ( -0.10492E+01/electron) + K.S. HFX energy : -0.1964501257E+01 ( -0.49113E+00/electron) + Virial Coefficient : -0.1218415551E+01 orbital energies: - -0.3261561E+00 ( -8.875eV) - -0.3888497E+00 ( -10.581eV) - -0.5635120E+00 ( -15.334eV) - -0.1037253E+01 ( -28.225eV) + -0.3261507E+00 ( -8.875eV) + -0.3888453E+00 ( -10.581eV) + -0.5635049E+00 ( -15.334eV) + -0.1037245E+01 ( -28.225eV) - Total PSPW energy : -0.1716409673E+02 + Total PSPW energy : -0.1716409683E+02 === Spin Contamination === @@ -1285,8 +1292,8 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6746, -0.0000 ) au -|mu| = 0.6746 au, 1.7146 Debye +mu = ( 0.0000, 0.6747, -0.0000 ) au +|mu| = 0.6747 au, 1.7149 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1297,48 +1304,48 @@ mu = ( 0.0000, 0.6746, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.174629E+01 - main loop : 0.266697E+01 - epilogue : 0.873560E-01 - total : 0.450061E+01 - cputime/step: 0.533393E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.181585E+01 + main loop : 0.140438E+02 + epilogue : 0.857600E-01 + total : 0.159454E+02 + cputime/step: 0.739146E+00 ( 19 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.450251E+01 0.900503E+00 100.0 % - i/o time : 0.195398E+00 0.390796E-01 4.3 % - FFTs : 0.467674E+00 0.935348E-01 10.4 % - dot products : 0.200000E-01 0.399999E-02 0.4 % - geodesic : 0.963000E-02 0.192600E-02 0.2 % - ffm_dgemm : 0.940002E-03 0.188000E-03 0.0 % - fmf_dgemm : 0.834199E-02 0.166840E-02 0.2 % - mmm_dgemm : 0.220000E-04 0.440000E-05 0.0 % - m_diagonalize : 0.499980E-04 0.999960E-05 0.0 % - exchange correlation : 0.622524E+00 0.124505E+00 13.8 % - local pseudopotentials : 0.228500E-02 0.457000E-03 0.1 % - non-local pseudopotentials : 0.239860E-01 0.479720E-02 0.5 % - hartree potentials : 0.116561E+00 0.233122E-01 2.6 % - ion-ion interaction : 0.335500E-02 0.671000E-03 0.1 % - structure factors : 0.543198E-02 0.108640E-02 0.1 % - phase factors : 0.999900E-05 0.199980E-05 0.0 % - masking and packing : 0.261580E+00 0.523159E-01 5.8 % - queue fft : 0.143150E+01 0.286300E+00 31.8 % - queue fft (serial) : 0.501334E+00 0.100267E+00 11.1 % - queue fft (message passing): 0.869788E+00 0.173958E+00 19.3 % - HFX potential : 0.145334E+01 0.290669E+00 32.3 % - non-local psp FFM : 0.114530E-01 0.229060E-02 0.3 % - non-local psp FMF : 0.808600E-02 0.161720E-02 0.2 % - non-local psp FFM A : 0.278399E-02 0.556798E-03 0.1 % - non-local psp FFM B : 0.351600E-02 0.703201E-03 0.1 % + total time : 0.159474E+02 0.839339E+00 100.0 % + i/o time : 0.193802E+00 0.102001E-01 1.2 % + FFTs : 0.327254E+01 0.172239E+00 20.5 % + dot products : 0.477080E-01 0.251094E-02 0.3 % + geodesic : 0.401600E-02 0.211368E-03 0.0 % + ffm_dgemm : 0.129090E-01 0.679421E-03 0.1 % + fmf_dgemm : 0.477998E-02 0.251578E-03 0.0 % + mmm_dgemm : 0.133962E-03 0.705063E-05 0.0 % + m_diagonalize : 0.559980E-04 0.294726E-05 0.0 % + exchange correlation : 0.362801E+01 0.190948E+00 22.7 % + local pseudopotentials : 0.210900E-02 0.111000E-03 0.0 % + non-local pseudopotentials : 0.585390E-01 0.308100E-02 0.4 % + hartree potentials : 0.172742E+00 0.909167E-02 1.1 % + ion-ion interaction : 0.398400E-02 0.209684E-03 0.0 % + structure factors : 0.135599E-01 0.713681E-03 0.1 % + phase factors : 0.900000E-05 0.473684E-06 0.0 % + masking and packing : 0.725759E+00 0.381978E-01 4.6 % + queue fft : 0.841846E+01 0.443077E+00 52.8 % + queue fft (serial) : 0.574374E+01 0.302302E+00 36.0 % + queue fft (message passing): 0.251243E+01 0.132233E+00 15.8 % + HFX potential : 0.717616E+01 0.377693E+00 45.0 % + non-local psp FFM : 0.340580E-01 0.179253E-02 0.2 % + non-local psp FMF : 0.115490E-01 0.607842E-03 0.1 % + non-local psp FFM A : 0.970096E-02 0.510577E-03 0.1 % + non-local psp FFM B : 0.147290E-01 0.775211E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 19 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:40 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:10:09 2022 <<< - Task times cpu: 4.5s wall: 4.5s + Task times cpu: 15.9s wall: 15.9s NWChem Input Module @@ -1431,14 +1438,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:40 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:10:09 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1512,40 +1519,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:42 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:10:10 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716409674E+02 -0.18195E-07 0.14371E-10 + 10 -0.1716409686E+02 -0.25629E-07 0.25654E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:44 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:10:13 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716409674E+02 ( -0.57214E+01/ion) - total orbital energy: -0.4631537325E+01 ( -0.11579E+01/electron) - hartree energy : 0.1684173762E+02 ( 0.42104E+01/electron) - exc-corr energy : -0.3236668893E+01 ( -0.80917E+00/electron) - HF exchange energy : -0.9822488017E+00 ( -0.24556E+00/electron) + total energy : -0.1716409686E+02 ( -0.57214E+01/ion) + total orbital energy: -0.4631501529E+01 ( -0.11579E+01/electron) + hartree energy : 0.1684177650E+02 ( 0.42104E+01/electron) + exc-corr energy : -0.3236671890E+01 ( -0.80917E+00/electron) + HF exchange energy : -0.9822504900E+00 ( -0.24556E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1221060081E+02 ( 0.30527E+01/electron) - V_local (planewave) : -0.4319785967E+02 ( -0.10799E+02/electron) - V_nl (planewave) : -0.1166306253E+01 ( -0.29158E+00/electron) - V_Coul (planewave) : 0.3368347524E+02 ( 0.84209E+01/electron) - V_xc. (planewave) : -0.4196949852E+01 ( -0.10492E+01/electron) - K.S. HFX energy : -0.1964497603E+01 ( -0.49112E+00/electron) - Virial Coefficient : -0.1218420024E+01 + kinetic (planewave) : 0.1221060662E+02 ( 0.30527E+01/electron) + V_local (planewave) : -0.4319793406E+02 ( -0.10799E+02/electron) + V_nl (planewave) : -0.1166271979E+01 ( -0.29157E+00/electron) + V_Coul (planewave) : 0.3368355300E+02 ( 0.84209E+01/electron) + V_xc. (planewave) : -0.4196954129E+01 ( -0.10492E+01/electron) + K.S. HFX energy : -0.1964500980E+01 ( -0.49113E+00/electron) + Virial Coefficient : -0.1218416712E+01 orbital energies: - -0.3261556E+00 ( -8.875eV) - -0.3888492E+00 ( -10.581eV) - -0.5635114E+00 ( -15.334eV) - -0.1037252E+01 ( -28.225eV) + -0.3261521E+00 ( -8.875eV) + -0.3888465E+00 ( -10.581eV) + -0.5635057E+00 ( -15.334eV) + -0.1037246E+01 ( -28.225eV) - Total PSPW energy : -0.1716409674E+02 + Total PSPW energy : -0.1716409686E+02 === Spin Contamination === @@ -1565,23 +1572,23 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6746, -0.0000 ) au -|mu| = 0.6746 au, 1.7146 Debye +mu = ( 0.0000, 0.6747, -0.0000 ) au +|mu| = 0.6747 au, 1.7149 Debye -Translation force removed: ( -0.00000 0.00714 -0.00000) +Translation force removed: ( -0.00000 0.00714 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.003073 -0.000000 ) - 2 H ( 0.033734 -0.012289 0.000001 ) - 3 H ( -0.033734 -0.012289 0.000001 ) + 1 O ( -0.000000 0.003070 0.000000 ) + 2 H ( 0.033718 -0.012276 -0.000000 ) + 3 H ( -0.033718 -0.012276 -0.000000 ) C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.508675E-01 - |F|/nion = 0.169558E-01 - max|Fatom|= 0.359031E-01 ( 1.846eV/Angstrom) + |F| = 0.508397E-01 + |F|/nion = 0.169466E-01 + max|Fatom|= 0.358835E-01 ( 1.845eV/Angstrom) @@ -1594,50 +1601,50 @@ Translation force removed: ( -0.00000 0.00714 -0.00000) == Timing == cputime in seconds - prologue : 0.157772E+01 - main loop : 0.234732E+01 - epilogue : 0.861510E-01 - total : 0.401119E+01 - cputime/step: 0.469464E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.151949E+01 + main loop : 0.290078E+01 + epilogue : 0.797740E-01 + total : 0.450005E+01 + cputime/step: 0.725195E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.401322E+01 0.802645E+00 100.0 % - i/o time : 0.198235E+00 0.396470E-01 4.9 % - FFTs : 0.439915E+00 0.879830E-01 11.0 % - dot products : 0.191979E-01 0.383958E-02 0.5 % - geodesic : 0.929100E-02 0.185820E-02 0.2 % - ffm_dgemm : 0.925002E-03 0.185000E-03 0.0 % - fmf_dgemm : 0.826698E-02 0.165340E-02 0.2 % - mmm_dgemm : 0.230000E-04 0.460000E-05 0.0 % - m_diagonalize : 0.509990E-04 0.101998E-04 0.0 % - exchange correlation : 0.602062E+00 0.120412E+00 15.0 % - local pseudopotentials : 0.566000E-02 0.113200E-02 0.1 % - non-local pseudopotentials : 0.220750E-01 0.441500E-02 0.6 % - hartree potentials : 0.113187E+00 0.226374E-01 2.8 % - ion-ion interaction : 0.625100E-02 0.125020E-02 0.2 % - structure factors : 0.716798E-02 0.143360E-02 0.2 % - phase factors : 0.800000E-05 0.160000E-05 0.0 % - masking and packing : 0.223142E+00 0.446283E-01 5.6 % - queue fft : 0.122132E+01 0.244264E+00 30.4 % - queue fft (serial) : 0.442124E+00 0.884248E-01 11.0 % - queue fft (message passing): 0.732402E+00 0.146480E+00 18.2 % - HFX potential : 0.118080E+01 0.236159E+00 29.4 % - non-local psp FFM : 0.747700E-02 0.149540E-02 0.2 % - non-local psp FMF : 0.636900E-02 0.127380E-02 0.2 % - non-local psp FFM A : 0.239999E-02 0.479998E-03 0.1 % - non-local psp FFM B : 0.269000E-02 0.538001E-03 0.1 % + total time : 0.450199E+01 0.112550E+01 100.0 % + i/o time : 0.178279E+00 0.445697E-01 4.0 % + FFTs : 0.695595E+00 0.173899E+00 15.5 % + dot products : 0.146029E-01 0.365073E-02 0.3 % + geodesic : 0.391600E-02 0.979000E-03 0.1 % + ffm_dgemm : 0.968002E-03 0.242000E-03 0.0 % + fmf_dgemm : 0.277399E-02 0.693498E-03 0.1 % + mmm_dgemm : 0.180000E-04 0.450000E-05 0.0 % + m_diagonalize : 0.469980E-04 0.117495E-04 0.0 % + exchange correlation : 0.737752E+00 0.184438E+00 16.4 % + local pseudopotentials : 0.505000E-02 0.126250E-02 0.1 % + non-local pseudopotentials : 0.173630E-01 0.434075E-02 0.4 % + hartree potentials : 0.957879E-01 0.239470E-01 2.1 % + ion-ion interaction : 0.502700E-02 0.125675E-02 0.1 % + structure factors : 0.687998E-02 0.172000E-02 0.2 % + phase factors : 0.800000E-05 0.200000E-05 0.0 % + masking and packing : 0.158453E+00 0.396132E-01 3.5 % + queue fft : 0.171044E+01 0.427610E+00 38.0 % + queue fft (serial) : 0.117845E+01 0.294613E+00 26.2 % + queue fft (message passing): 0.499400E+00 0.124850E+00 11.1 % + HFX potential : 0.145040E+01 0.362599E+00 32.2 % + non-local psp FFM : 0.779200E-02 0.194800E-02 0.2 % + non-local psp FMF : 0.236500E-02 0.591250E-03 0.1 % + non-local psp FFM A : 0.212599E-02 0.531498E-03 0.0 % + non-local psp FFM B : 0.339600E-02 0.848999E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 4 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:44 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:10:13 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.16409674 0.0D+00 0.03373 0.01696 0.00000 0.00000 98.5 +@ 0 -17.16409686 0.0D+00 0.03372 0.01695 0.00000 0.00000 178.4 Restricting large step in mode 1 eval= 7.6D-02 step=-3.2D-01 new=-3.0D-01 @@ -1656,14 +1663,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:44 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:10:13 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1737,43 +1744,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:46 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:10:15 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716443059E+02 -0.67472E-03 0.52851E-01 - 20 -0.1716588811E+02 -0.24272E-04 0.89032E-04 - 30 -0.1716595618E+02 -0.11732E-05 0.18277E-05 - 40 -0.1716595896E+02 -0.80570E-07 0.37362E-07 + 10 -0.1716443109E+02 -0.67445E-03 0.52876E-01 + 20 -0.1716588700E+02 -0.24213E-04 0.88964E-04 + 30 -0.1716595491E+02 -0.11711E-05 0.18240E-05 + 40 -0.1716595769E+02 -0.80483E-07 0.37428E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:30:27 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:11:18 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716595896E+02 ( -0.57220E+01/ion) - total orbital energy: -0.4692091706E+01 ( -0.11730E+01/electron) - hartree energy : 0.1692487251E+02 ( 0.42312E+01/electron) - exc-corr energy : -0.3247443964E+01 ( -0.81186E+00/electron) - HF exchange energy : -0.9860434754E+00 ( -0.24651E+00/electron) - ion-ion energy : 0.2501454031E+01 ( 0.83382E+00/ion) + total energy : -0.1716595769E+02 ( -0.57220E+01/ion) + total orbital energy: -0.4692048369E+01 ( -0.11730E+01/electron) + hartree energy : 0.1692474854E+02 ( 0.42312E+01/electron) + exc-corr energy : -0.3247427986E+01 ( -0.81186E+00/electron) + HF exchange energy : -0.9860375846E+00 ( -0.24651E+00/electron) + ion-ion energy : 0.2501298723E+01 ( 0.83377E+00/ion) - kinetic (planewave) : 0.1223303067E+02 ( 0.30583E+01/electron) - V_local (planewave) : -0.4343528703E+02 ( -0.10859E+02/electron) - V_nl (planewave) : -0.1156541701E+01 ( -0.28914E+00/electron) - V_Coul (planewave) : 0.3384974501E+02 ( 0.84624E+01/electron) - V_xc. (planewave) : -0.4210951705E+01 ( -0.10527E+01/electron) - K.S. HFX energy : -0.1972086951E+01 ( -0.49302E+00/electron) - Virial Coefficient : -0.1222349214E+01 + kinetic (planewave) : 0.1223293932E+02 ( 0.30582E+01/electron) + V_local (planewave) : -0.4343497210E+02 ( -0.10859E+02/electron) + V_nl (planewave) : -0.1156506614E+01 ( -0.28913E+00/electron) + V_Coul (planewave) : 0.3384949708E+02 ( 0.84624E+01/electron) + V_xc. (planewave) : -0.4210930896E+01 ( -0.10527E+01/electron) + K.S. HFX energy : -0.1972075169E+01 ( -0.49302E+00/electron) + Virial Coefficient : -0.1222348295E+01 orbital energies: - -0.3306060E+00 ( -8.996eV) - -0.4225894E+00 ( -11.499eV) - -0.5375908E+00 ( -14.629eV) - -0.1055260E+01 ( -28.715eV) + -0.3306044E+00 ( -8.996eV) + -0.4225890E+00 ( -11.499eV) + -0.5375806E+00 ( -14.628eV) + -0.1055250E+01 ( -28.715eV) - Total PSPW energy : -0.1716595896E+02 + Total PSPW energy : -0.1716595769E+02 === Spin Contamination === @@ -1788,13 +1795,13 @@ Time spent doing total step percent spin up ( -0.0000, -0.0432, 0.0000 ) spin down ( -0.0000, -0.0432, 0.0000 ) total ( -0.0000, -0.0432, 0.0000 ) -ionic ( -0.0000, 0.0537, 0.0000 ) +ionic ( -0.0000, 0.0536, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7748, -0.0000 ) au -|mu| = 0.7748 au, 1.9691 Debye +|mu| = 0.7748 au, 1.9692 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1805,49 +1812,49 @@ mu = ( 0.0000, 0.7748, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159755E+01 - main loop : 0.413978E+02 - epilogue : 0.852420E-01 - total : 0.430806E+02 - cputime/step: 0.487033E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.151274E+01 + main loop : 0.634535E+02 + epilogue : 0.881830E-01 + total : 0.650544E+02 + cputime/step: 0.746512E+00 ( 85 evalulations, 38 linesearches) Time spent doing total step percent - total time : 0.430824E+02 0.506852E+00 100.0 % - i/o time : 0.206119E+00 0.242493E-02 0.5 % - FFTs : 0.749193E+01 0.881403E-01 17.4 % - dot products : 0.324597E+00 0.381879E-02 0.8 % - geodesic : 0.415948E+00 0.489351E-02 1.0 % - ffm_dgemm : 0.382271E-01 0.449730E-03 0.1 % - fmf_dgemm : 0.322441E+00 0.379343E-02 0.7 % - mmm_dgemm : 0.746997E-03 0.878820E-05 0.0 % - m_diagonalize : 0.103397E-02 0.121644E-04 0.0 % - exchange correlation : 0.106529E+02 0.125328E+00 24.7 % - local pseudopotentials : 0.266800E-02 0.313882E-04 0.0 % - non-local pseudopotentials : 0.308250E+00 0.362647E-02 0.7 % - hartree potentials : 0.643437E+00 0.756984E-02 1.5 % - ion-ion interaction : 0.116070E-01 0.136553E-03 0.0 % - structure factors : 0.490657E-01 0.577243E-03 0.1 % + total time : 0.650564E+02 0.765369E+00 100.0 % + i/o time : 0.188760E+00 0.222071E-02 0.3 % + FFTs : 0.147050E+02 0.173000E+00 22.6 % + dot products : 0.302889E+00 0.356340E-02 0.5 % + geodesic : 0.269478E+00 0.317033E-02 0.4 % + ffm_dgemm : 0.429741E-01 0.505578E-03 0.1 % + fmf_dgemm : 0.165201E+00 0.194354E-02 0.3 % + mmm_dgemm : 0.958000E-03 0.112706E-04 0.0 % + m_diagonalize : 0.104497E-02 0.122938E-04 0.0 % + exchange correlation : 0.163884E+02 0.192805E+00 25.2 % + local pseudopotentials : 0.209900E-02 0.246941E-04 0.0 % + non-local pseudopotentials : 0.248648E+00 0.292527E-02 0.4 % + hartree potentials : 0.506993E+00 0.596462E-02 0.8 % + ion-ion interaction : 0.854700E-02 0.100553E-03 0.0 % + structure factors : 0.510597E-01 0.600702E-03 0.1 % phase factors : 0.900000E-05 0.105882E-06 0.0 % - masking and packing : 0.371697E+01 0.437291E-01 8.6 % - queue fft : 0.217725E+02 0.256147E+00 50.5 % - queue fft (serial) : 0.767567E+01 0.903020E-01 17.8 % - queue fft (message passing): 0.131979E+02 0.155270E+00 30.6 % - HFX potential : 0.213295E+02 0.250935E+00 49.5 % - non-local psp FFM : 0.139369E+00 0.163964E-02 0.3 % - non-local psp FMF : 0.117497E+00 0.138232E-02 0.3 % - non-local psp FFM A : 0.434928E-01 0.511680E-03 0.1 % - non-local psp FFM B : 0.487710E-01 0.573777E-03 0.1 % + masking and packing : 0.316342E+01 0.372167E-01 4.9 % + queue fft : 0.377447E+02 0.444055E+00 58.0 % + queue fft (serial) : 0.257780E+02 0.303271E+00 39.6 % + queue fft (message passing): 0.112444E+02 0.132287E+00 17.3 % + HFX potential : 0.318418E+02 0.374609E+00 48.9 % + non-local psp FFM : 0.154673E+00 0.181968E-02 0.2 % + non-local psp FMF : 0.423100E-01 0.497765E-03 0.1 % + non-local psp FFM A : 0.422188E-01 0.496692E-03 0.1 % + non-local psp FFM B : 0.641150E-01 0.754294E-03 0.1 % == HFX Counters == HFX Evalulations = 85 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:30:27 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:11:19 2022 <<< Line search: - step= 1.00 grad=-1.0D-02 hess= 8.5D-03 energy= -17.165959 mode=downhill - new step= 0.61 predicted energy= -17.167261 + step= 1.00 grad=-1.0D-02 hess= 8.5D-03 energy= -17.165958 mode=downhill + new step= 0.61 predicted energy= -17.167260 -------- Step 1 @@ -1861,9 +1868,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000001 -0.10213481 -0.00000000 - 2 H 1.0000 -0.75151372 0.48931741 0.00000000 - 3 H 1.0000 0.75151373 0.48931741 0.00000000 + 1 O 8.0000 -0.00000000 -0.10214064 0.00000000 + 2 H 1.0000 -0.75152355 0.48932032 -0.00000000 + 3 H 1.0000 0.75152355 0.48932032 -0.00000000 Atomic Mass ----------- @@ -1872,13 +1879,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2054368849 + Effective nuclear repulsion energy (a.u.) 9.2053107850 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000759 0.3052971415 -0.0000000000 + -0.0000000643 0.3052200940 0.0000000000 **************************************************** * * @@ -1895,14 +1902,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:30:27 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:11:19 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1976,43 +1983,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:30:29 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:11:20 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716707283E+02 -0.10180E-03 0.82122E-02 - 20 -0.1716728496E+02 -0.33115E-05 0.13922E-04 - 30 -0.1716729442E+02 -0.17382E-06 0.23553E-06 - 40 -0.1716729464E+02 -0.92634E-07 0.16102E-08 + 10 -0.1716707189E+02 -0.10184E-03 0.82168E-02 + 20 -0.1716728408E+02 -0.33119E-05 0.13925E-04 + 30 -0.1716729354E+02 -0.17385E-06 0.23549E-06 + 40 -0.1716729376E+02 -0.92651E-07 0.16085E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:31:02 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:12:14 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716729464E+02 ( -0.57224E+01/ion) - total orbital energy: -0.4674132925E+01 ( -0.11685E+01/electron) - hartree energy : 0.1690618920E+02 ( 0.42265E+01/electron) - exc-corr energy : -0.3245223238E+01 ( -0.81131E+00/electron) - HF exchange energy : -0.9853551065E+00 ( -0.24634E+00/electron) - ion-ion energy : 0.2464833607E+01 ( 0.82161E+00/ion) + total energy : -0.1716729376E+02 ( -0.57224E+01/ion) + total orbital energy: -0.4674105478E+01 ( -0.11685E+01/electron) + hartree energy : 0.1690611388E+02 ( 0.42265E+01/electron) + exc-corr energy : -0.3245213532E+01 ( -0.81130E+00/electron) + HF exchange energy : -0.9853515386E+00 ( -0.24634E+00/electron) + ion-ion energy : 0.2464738220E+01 ( 0.82158E+00/ion) - kinetic (planewave) : 0.1223336476E+02 ( 0.30583E+01/electron) - V_local (planewave) : -0.4337715992E+02 ( -0.10844E+02/electron) - V_nl (planewave) : -0.1163943946E+01 ( -0.29099E+00/electron) - V_Coul (planewave) : 0.3381237840E+02 ( 0.84531E+01/electron) - V_xc. (planewave) : -0.4208062009E+01 ( -0.10520E+01/electron) - K.S. HFX energy : -0.1970710213E+01 ( -0.49268E+00/electron) - Virial Coefficient : -0.1220987665E+01 + kinetic (planewave) : 0.1223331017E+02 ( 0.30583E+01/electron) + V_local (planewave) : -0.4337696755E+02 ( -0.10844E+02/electron) + V_nl (planewave) : -0.1163923404E+01 ( -0.29098E+00/electron) + V_Coul (planewave) : 0.3381222776E+02 ( 0.84531E+01/electron) + V_xc. (planewave) : -0.4208049372E+01 ( -0.10520E+01/electron) + K.S. HFX energy : -0.1970703077E+01 ( -0.49268E+00/electron) + Virial Coefficient : -0.1220986991E+01 orbital energies: - -0.3290642E+00 ( -8.954eV) - -0.4092224E+00 ( -11.136eV) - -0.5499186E+00 ( -14.964eV) - -0.1048861E+01 ( -28.541eV) + -0.3290631E+00 ( -8.954eV) + -0.4092213E+00 ( -11.136eV) + -0.5499129E+00 ( -14.964eV) + -0.1048855E+01 ( -28.541eV) - Total PSPW energy : -0.1716729464E+02 + Total PSPW energy : -0.1716729376E+02 === Spin Contamination === @@ -2027,7 +2034,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0058, 0.0000 ) spin down ( -0.0000, -0.0058, 0.0000 ) total ( -0.0000, -0.0058, 0.0000 ) -ionic ( -0.0000, 0.0864, 0.0000 ) +ionic ( -0.0000, 0.0864, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2036,19 +2043,19 @@ mu = ( 0.0000, 0.7380, -0.0000 ) au |mu| = 0.7380 au, 1.8757 Debye -Translation force removed: ( 0.00000 0.01669 0.00000) +Translation force removed: ( 0.00000 0.01670 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.007163 0.000000 ) - 2 H ( 0.013072 -0.028645 -0.000000 ) - 3 H ( -0.013072 -0.028645 -0.000000 ) + 1 O ( 0.000000 0.007167 0.000000 ) + 2 H ( 0.013081 -0.028659 -0.000000 ) + 3 H ( -0.013081 -0.028659 -0.000000 ) C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.451011E-01 - |F|/nion = 0.150337E-01 - max|Fatom|= 0.314865E-01 ( 1.619eV/Angstrom) + |F| = 0.451255E-01 + |F|/nion = 0.150418E-01 + max|Fatom|= 0.315035E-01 ( 1.620eV/Angstrom) @@ -2061,50 +2068,50 @@ Translation force removed: ( 0.00000 0.01669 0.00000) == Timing == cputime in seconds - prologue : 0.164801E+01 - main loop : 0.335629E+02 - epilogue : 0.877290E-01 - total : 0.352987E+02 - cputime/step: 0.453553E+00 ( 74 evalulations, 32 linesearches) + prologue : 0.161663E+01 + main loop : 0.538518E+02 + epilogue : 0.804150E-01 + total : 0.555488E+02 + cputime/step: 0.737695E+00 ( 73 evalulations, 32 linesearches) Time spent doing total step percent - total time : 0.353005E+02 0.477034E+00 100.0 % - i/o time : 0.231229E+00 0.312472E-02 0.7 % - FFTs : 0.617045E+01 0.833844E-01 17.5 % - dot products : 0.243613E+00 0.329207E-02 0.7 % - geodesic : 0.314038E+00 0.424376E-02 0.9 % - ffm_dgemm : 0.278911E-01 0.376906E-03 0.1 % - fmf_dgemm : 0.257649E+00 0.348174E-02 0.7 % - mmm_dgemm : 0.576994E-03 0.779722E-05 0.0 % - m_diagonalize : 0.895972E-03 0.121077E-04 0.0 % - exchange correlation : 0.888827E+01 0.120112E+00 25.2 % - local pseudopotentials : 0.867400E-02 0.117216E-03 0.0 % - non-local pseudopotentials : 0.255318E+00 0.345024E-02 0.7 % - hartree potentials : 0.546719E+00 0.738809E-02 1.5 % - ion-ion interaction : 0.122700E-01 0.165811E-03 0.0 % - structure factors : 0.441767E-01 0.596983E-03 0.1 % - phase factors : 0.189990E-04 0.256743E-06 0.0 % - masking and packing : 0.299283E+01 0.404437E-01 8.5 % - queue fft : 0.175269E+02 0.236850E+00 49.7 % - queue fft (serial) : 0.625463E+01 0.845220E-01 17.7 % - queue fft (message passing): 0.105689E+02 0.142822E+00 29.9 % - HFX potential : 0.171000E+02 0.231081E+00 48.4 % - non-local psp FFM : 0.115292E+00 0.155800E-02 0.3 % - non-local psp FMF : 0.947700E-01 0.128068E-02 0.3 % - non-local psp FFM A : 0.362088E-01 0.489308E-03 0.1 % - non-local psp FFM B : 0.413790E-01 0.559176E-03 0.1 % + total time : 0.555512E+02 0.760976E+00 100.0 % + i/o time : 0.201219E+00 0.275642E-02 0.4 % + FFTs : 0.124507E+02 0.170558E+00 22.4 % + dot products : 0.236316E+00 0.323721E-02 0.4 % + geodesic : 0.196235E+00 0.268815E-02 0.4 % + ffm_dgemm : 0.334911E-01 0.458782E-03 0.1 % + fmf_dgemm : 0.128762E+00 0.176386E-02 0.2 % + mmm_dgemm : 0.751998E-03 0.103013E-04 0.0 % + m_diagonalize : 0.901971E-03 0.123558E-04 0.0 % + exchange correlation : 0.138919E+02 0.190300E+00 25.0 % + local pseudopotentials : 0.580500E-02 0.795205E-04 0.0 % + non-local pseudopotentials : 0.211680E+00 0.289973E-02 0.4 % + hartree potentials : 0.454355E+00 0.622404E-02 0.8 % + ion-ion interaction : 0.125270E-01 0.171603E-03 0.0 % + structure factors : 0.474097E-01 0.649448E-03 0.1 % + phase factors : 0.900000E-05 0.123288E-06 0.0 % + masking and packing : 0.268625E+01 0.367979E-01 4.8 % + queue fft : 0.321281E+02 0.440111E+00 57.8 % + queue fft (serial) : 0.219907E+02 0.301242E+00 39.6 % + queue fft (message passing): 0.952715E+01 0.130509E+00 17.2 % + HFX potential : 0.270869E+02 0.371054E+00 48.8 % + non-local psp FFM : 0.124438E+00 0.170463E-02 0.2 % + non-local psp FMF : 0.371950E-01 0.509521E-03 0.1 % + non-local psp FFM A : 0.336568E-01 0.461052E-03 0.1 % + non-local psp FFM B : 0.534510E-01 0.732205E-03 0.1 % == HFX Counters == - HFX Evalulations = 74 + HFX Evalulations = 73 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:31:02 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:12:14 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.16729464 -3.2D-03 0.02864 0.01503 0.06262 0.11241 176.9 +@ 1 -17.16729376 -3.2D-03 0.02866 0.01504 0.06261 0.11239 299.0 **************************************************** @@ -2122,14 +2129,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:31:02 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:12:14 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2203,43 +2210,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:31:04 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:12:16 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716725194E+02 -0.11040E-03 0.12930E-01 - 20 -0.1716747597E+02 -0.26431E-05 0.90041E-05 - 30 -0.1716748246E+02 -0.10086E-06 0.23613E-06 - 40 -0.1716748254E+02 -0.75463E-07 0.26412E-09 + 10 -0.1716725207E+02 -0.11036E-03 0.12923E-01 + 20 -0.1716747605E+02 -0.26437E-05 0.90049E-05 + 30 -0.1716748255E+02 -0.10093E-06 0.23635E-06 + 40 -0.1716748262E+02 -0.75523E-07 0.26459E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:31:35 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:13:09 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716748254E+02 ( -0.57225E+01/ion) - total orbital energy: -0.4752466982E+01 ( -0.11881E+01/electron) - hartree energy : 0.1713289837E+02 ( 0.42832E+01/electron) - exc-corr energy : -0.3274712420E+01 ( -0.81868E+00/electron) - HF exchange energy : -0.9961530057E+00 ( -0.24904E+00/electron) - ion-ion energy : 0.2749995053E+01 ( 0.91667E+00/ion) + total energy : -0.1716748262E+02 ( -0.57225E+01/ion) + total orbital energy: -0.4752477873E+01 ( -0.11881E+01/electron) + hartree energy : 0.1713290864E+02 ( 0.42832E+01/electron) + exc-corr energy : -0.3274713746E+01 ( -0.81868E+00/electron) + HF exchange energy : -0.9961534633E+00 ( -0.24904E+00/electron) + ion-ion energy : 0.2750015284E+01 ( 0.91667E+00/ion) - kinetic (planewave) : 0.1240904515E+02 ( 0.31023E+01/electron) - V_local (planewave) : -0.4395502251E+02 ( -0.10989E+02/electron) - V_nl (planewave) : -0.1233533171E+01 ( -0.30838E+00/electron) - V_Coul (planewave) : 0.3426579674E+02 ( 0.85664E+01/electron) - V_xc. (planewave) : -0.4246447175E+01 ( -0.10616E+01/electron) - K.S. HFX energy : -0.1992306011E+01 ( -0.49808E+00/electron) - Virial Coefficient : -0.1222431375E+01 + kinetic (planewave) : 0.1240904282E+02 ( 0.31023E+01/electron) + V_local (planewave) : -0.4395505462E+02 ( -0.10989E+02/electron) + V_nl (planewave) : -0.1233527546E+01 ( -0.30838E+00/electron) + V_Coul (planewave) : 0.3426581729E+02 ( 0.85665E+01/electron) + V_xc. (planewave) : -0.4246448892E+01 ( -0.10616E+01/electron) + K.S. HFX energy : -0.1992306927E+01 ( -0.49808E+00/electron) + Virial Coefficient : -0.1222432220E+01 orbital energies: - -0.3317576E+00 ( -9.028eV) - -0.4069411E+00 ( -11.074eV) - -0.5728807E+00 ( -15.589eV) - -0.1064654E+01 ( -28.971eV) + -0.3317585E+00 ( -9.028eV) + -0.4069496E+00 ( -11.074eV) + -0.5728727E+00 ( -15.589eV) + -0.1064658E+01 ( -28.971eV) - Total PSPW energy : -0.1716748254E+02 + Total PSPW energy : -0.1716748262E+02 === Spin Contamination === @@ -2251,16 +2258,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, 0.0323, 0.0000 ) -spin down ( -0.0000, 0.0323, 0.0000 ) - total ( -0.0000, 0.0323, 0.0000 ) -ionic ( -0.0000, 0.1212, 0.0000 ) +spin up ( -0.0000, 0.0322, 0.0000 ) +spin down ( -0.0000, 0.0322, 0.0000 ) + total ( -0.0000, 0.0322, 0.0000 ) +ionic ( -0.0000, 0.1212, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7115, -0.0000 ) au -|mu| = 0.7115 au, 1.8084 Debye +mu = ( 0.0000, 0.7116, -0.0000 ) au +|mu| = 0.7116 au, 1.8085 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -2271,46 +2278,46 @@ mu = ( 0.0000, 0.7115, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.156086E+01 - main loop : 0.314554E+02 - epilogue : 0.845970E-01 - total : 0.331008E+02 - cputime/step: 0.443033E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.156531E+01 + main loop : 0.531848E+02 + epilogue : 0.969970E-01 + total : 0.548471E+02 + cputime/step: 0.749082E+00 ( 71 evalulations, 31 linesearches) Time spent doing total step percent - total time : 0.331027E+02 0.466235E+00 100.0 % - i/o time : 0.179993E+00 0.253511E-02 0.5 % - FFTs : 0.579934E+01 0.816809E-01 17.5 % - dot products : 0.223765E+00 0.315162E-02 0.7 % - geodesic : 0.304145E+00 0.428373E-02 0.9 % - ffm_dgemm : 0.275211E-01 0.387621E-03 0.1 % - fmf_dgemm : 0.249955E+00 0.352049E-02 0.8 % - mmm_dgemm : 0.539995E-03 0.760556E-05 0.0 % - m_diagonalize : 0.809973E-03 0.114081E-04 0.0 % - exchange correlation : 0.837805E+01 0.118001E+00 25.3 % - local pseudopotentials : 0.214900E-02 0.302676E-04 0.0 % - non-local pseudopotentials : 0.238316E+00 0.335656E-02 0.7 % - hartree potentials : 0.498805E+00 0.702542E-02 1.5 % - ion-ion interaction : 0.879500E-02 0.123873E-03 0.0 % - structure factors : 0.385257E-01 0.542616E-03 0.1 % - phase factors : 0.100000E-04 0.140845E-06 0.0 % - masking and packing : 0.276712E+01 0.389736E-01 8.4 % - queue fft : 0.164027E+02 0.231025E+00 49.6 % - queue fft (serial) : 0.587676E+01 0.827712E-01 17.8 % - queue fft (message passing): 0.986970E+01 0.139010E+00 29.8 % - HFX potential : 0.159618E+02 0.224813E+00 48.2 % - non-local psp FFM : 0.112666E+00 0.158685E-02 0.3 % - non-local psp FMF : 0.885660E-01 0.124741E-02 0.3 % - non-local psp FFM A : 0.353318E-01 0.497631E-03 0.1 % - non-local psp FFM B : 0.408240E-01 0.574986E-03 0.1 % + total time : 0.548493E+02 0.772526E+00 100.0 % + i/o time : 0.210926E+00 0.297079E-02 0.4 % + FFTs : 0.122838E+02 0.173011E+00 22.4 % + dot products : 0.243595E+00 0.343092E-02 0.4 % + geodesic : 0.204012E+00 0.287341E-02 0.4 % + ffm_dgemm : 0.363451E-01 0.511902E-03 0.1 % + fmf_dgemm : 0.132440E+00 0.186535E-02 0.2 % + mmm_dgemm : 0.793999E-03 0.111831E-04 0.0 % + m_diagonalize : 0.857972E-03 0.120841E-04 0.0 % + exchange correlation : 0.136598E+02 0.192391E+00 24.9 % + local pseudopotentials : 0.260200E-02 0.366479E-04 0.0 % + non-local pseudopotentials : 0.221244E+00 0.311611E-02 0.4 % + hartree potentials : 0.443291E+00 0.624353E-02 0.8 % + ion-ion interaction : 0.947100E-02 0.133394E-03 0.0 % + structure factors : 0.467018E-01 0.657771E-03 0.1 % + phase factors : 0.109990E-04 0.154915E-06 0.0 % + masking and packing : 0.266678E+01 0.375603E-01 4.9 % + queue fft : 0.317330E+02 0.446943E+00 57.9 % + queue fft (serial) : 0.216685E+02 0.305191E+00 39.5 % + queue fft (message passing): 0.946181E+01 0.133265E+00 17.3 % + HFX potential : 0.267401E+02 0.376622E+00 48.8 % + non-local psp FFM : 0.130107E+00 0.183249E-02 0.2 % + non-local psp FMF : 0.420780E-01 0.592648E-03 0.1 % + non-local psp FFM A : 0.354198E-01 0.498871E-03 0.1 % + non-local psp FFM B : 0.533520E-01 0.751437E-03 0.1 % == HFX Counters == HFX Evalulations = 71 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:31:36 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:13:09 2022 <<< Line search: step= 1.00 grad=-2.7D-03 hess= 2.5D-03 energy= -17.167483 mode=downhill new step= 0.54 predicted energy= -17.168026 @@ -2327,9 +2334,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08631171 -0.00000000 - 2 H 1.0000 -0.74359270 0.48140585 0.00000000 - 3 H 1.0000 0.74359271 0.48140585 0.00000000 + 1 O 8.0000 -0.00000000 -0.08631927 0.00000000 + 2 H 1.0000 -0.74358282 0.48140964 -0.00000000 + 3 H 1.0000 0.74358282 0.48140964 -0.00000000 Atomic Mass ----------- @@ -2338,13 +2345,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4060464164 + Effective nuclear repulsion energy (a.u.) 9.4060605186 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000476 0.5146065164 -0.0000000000 + -0.0000000407 0.5145064077 0.0000000000 **************************************************** * * @@ -2361,14 +2368,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:31:36 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:13:09 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2442,14 +2449,14 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:31:37 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:13:10 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716800086E+02 -0.23635E-04 0.28024E-02 - 20 -0.1716804863E+02 -0.54588E-06 0.18857E-05 - 30 -0.1716804972E+02 -0.97666E-07 0.24218E-07 + 10 -0.1716800090E+02 -0.23609E-04 0.27988E-02 + 20 -0.1716804862E+02 -0.54558E-06 0.18845E-05 + 30 -0.1716804972E+02 -0.97622E-07 0.24219E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:06 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:13:53 2022 <<< == Summary Of Results == @@ -2457,25 +2464,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716804972E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4715846357E+01 ( -0.11790E+01/electron) - hartree energy : 0.1702657278E+02 ( 0.42566E+01/electron) - exc-corr energy : -0.3260813642E+01 ( -0.81520E+00/electron) - HF exchange energy : -0.9910819515E+00 ( -0.24777E+00/electron) - ion-ion energy : 0.2615743868E+01 ( 0.87191E+00/ion) + total orbital energy: -0.4715851841E+01 ( -0.11790E+01/electron) + hartree energy : 0.1702657953E+02 ( 0.42566E+01/electron) + exc-corr energy : -0.3260814506E+01 ( -0.81520E+00/electron) + HF exchange energy : -0.9910822525E+00 ( -0.24777E+00/electron) + ion-ion energy : 0.2615755546E+01 ( 0.87192E+00/ion) - kinetic (planewave) : 0.1232546257E+02 ( 0.30814E+01/electron) - V_local (planewave) : -0.4368349258E+02 ( -0.10921E+02/electron) - V_nl (planewave) : -0.1200440756E+01 ( -0.30011E+00/electron) - V_Coul (planewave) : 0.3405314555E+02 ( 0.85133E+01/electron) - V_xc. (planewave) : -0.4228357233E+01 ( -0.10571E+01/electron) - K.S. HFX energy : -0.1982163903E+01 ( -0.49554E+00/electron) - Virial Coefficient : -0.1221791469E+01 + kinetic (planewave) : 0.1232546370E+02 ( 0.30814E+01/electron) + V_local (planewave) : -0.4368351238E+02 ( -0.10921E+02/electron) + V_nl (planewave) : -0.1200439354E+01 ( -0.30011E+00/electron) + V_Coul (planewave) : 0.3405315906E+02 ( 0.85133E+01/electron) + V_xc. (planewave) : -0.4228358357E+01 ( -0.10571E+01/electron) + K.S. HFX energy : -0.1982164505E+01 ( -0.49554E+00/electron) + Virial Coefficient : -0.1221791845E+01 orbital energies: - -0.3305224E+00 ( -8.994eV) - -0.4080847E+00 ( -11.105eV) - -0.5620329E+00 ( -15.294eV) - -0.1057283E+01 ( -28.770eV) + -0.3305228E+00 ( -8.994eV) + -0.4080883E+00 ( -11.105eV) + -0.5620298E+00 ( -15.294eV) + -0.1057285E+01 ( -28.770eV) Total PSPW energy : -0.1716804972E+02 @@ -2492,7 +2499,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0146, 0.0000 ) spin down ( -0.0000, 0.0146, 0.0000 ) total ( -0.0000, 0.0146, 0.0000 ) -ionic ( -0.0000, 0.1051, 0.0000 ) +ionic ( -0.0000, 0.1051, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2501,19 +2508,19 @@ mu = ( 0.0000, 0.7243, -0.0000 ) au |mu| = 0.7243 au, 1.8408 Debye -Translation force removed: ( 0.00000 0.00027 0.00000) +Translation force removed: ( 0.00000 0.00028 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000107 0.000000 ) - 2 H ( 0.000191 -0.000429 -0.000000 ) - 3 H ( -0.000191 -0.000429 -0.000000 ) - C.O.M. ( -0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.000108 0.000000 ) + 2 H ( 0.000187 -0.000432 -0.000000 ) + 3 H ( -0.000187 -0.000432 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.672190E-03 - |F|/nion = 0.224063E-03 - max|Fatom|= 0.469230E-03 ( 0.024eV/Angstrom) + |F| = 0.674175E-03 + |F|/nion = 0.224725E-03 + max|Fatom|= 0.470567E-03 ( 0.024eV/Angstrom) @@ -2526,50 +2533,50 @@ Translation force removed: ( 0.00000 0.00027 0.00000) == Timing == cputime in seconds - prologue : 0.162146E+01 - main loop : 0.284890E+02 - epilogue : 0.879190E-01 - total : 0.301984E+02 - cputime/step: 0.499807E+00 ( 57 evalulations, 25 linesearches) + prologue : 0.153326E+01 + main loop : 0.429380E+02 + epilogue : 0.929910E-01 + total : 0.445642E+02 + cputime/step: 0.753298E+00 ( 57 evalulations, 25 linesearches) Time spent doing total step percent - total time : 0.302002E+02 0.529829E+00 100.0 % - i/o time : 0.184797E+00 0.324205E-02 0.6 % - FFTs : 0.523018E+01 0.917575E-01 17.3 % - dot products : 0.214038E+00 0.375506E-02 0.7 % - geodesic : 0.267240E+00 0.468842E-02 0.9 % - ffm_dgemm : 0.249701E-01 0.438071E-03 0.1 % - fmf_dgemm : 0.217576E+00 0.381712E-02 0.7 % - mmm_dgemm : 0.479997E-03 0.842100E-05 0.0 % - m_diagonalize : 0.660977E-03 0.115961E-04 0.0 % - exchange correlation : 0.733967E+01 0.128766E+00 24.3 % - local pseudopotentials : 0.497200E-02 0.872281E-04 0.0 % - non-local pseudopotentials : 0.218568E+00 0.383453E-02 0.7 % - hartree potentials : 0.454907E+00 0.798083E-02 1.5 % - ion-ion interaction : 0.108710E-01 0.190719E-03 0.0 % - structure factors : 0.363518E-01 0.637751E-03 0.1 % + total time : 0.445664E+02 0.781867E+00 100.0 % + i/o time : 0.198249E+00 0.347805E-02 0.4 % + FFTs : 0.989593E+01 0.173613E+00 22.2 % + dot products : 0.194801E+00 0.341757E-02 0.4 % + geodesic : 0.161950E+00 0.284123E-02 0.4 % + ffm_dgemm : 0.301301E-01 0.528598E-03 0.1 % + fmf_dgemm : 0.106129E+00 0.186191E-02 0.2 % + mmm_dgemm : 0.628998E-03 0.110351E-04 0.0 % + m_diagonalize : 0.700979E-03 0.122979E-04 0.0 % + exchange correlation : 0.109686E+02 0.192432E+00 24.6 % + local pseudopotentials : 0.582300E-02 0.102158E-03 0.0 % + non-local pseudopotentials : 0.176450E+00 0.309561E-02 0.4 % + hartree potentials : 0.369697E+00 0.648592E-02 0.8 % + ion-ion interaction : 0.105310E-01 0.184754E-03 0.0 % + structure factors : 0.393288E-01 0.689979E-03 0.1 % phase factors : 0.899900E-05 0.157877E-06 0.0 % - masking and packing : 0.257502E+01 0.451758E-01 8.5 % - queue fft : 0.149819E+02 0.262840E+00 49.6 % - queue fft (serial) : 0.523510E+01 0.918439E-01 17.3 % - queue fft (message passing): 0.913235E+01 0.160217E+00 30.2 % - HFX potential : 0.146555E+02 0.257114E+00 48.5 % - non-local psp FFM : 0.971180E-01 0.170383E-02 0.3 % - non-local psp FMF : 0.793770E-01 0.139258E-02 0.3 % - non-local psp FFM A : 0.300199E-01 0.526664E-03 0.1 % - non-local psp FFM B : 0.339920E-01 0.596351E-03 0.1 % + masking and packing : 0.216149E+01 0.379209E-01 4.9 % + queue fft : 0.256491E+02 0.449984E+00 57.6 % + queue fft (serial) : 0.175395E+02 0.307711E+00 39.4 % + queue fft (message passing): 0.762080E+01 0.133698E+00 17.1 % + HFX potential : 0.216198E+02 0.379295E+00 48.5 % + non-local psp FFM : 0.104529E+00 0.183384E-02 0.2 % + non-local psp FMF : 0.300580E-01 0.527333E-03 0.1 % + non-local psp FFM A : 0.288579E-01 0.506278E-03 0.1 % + non-local psp FFM B : 0.439090E-01 0.770334E-03 0.1 % == HFX Counters == HFX Evalulations = 57 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:06 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:13:53 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.16804972 -7.6D-04 0.00043 0.00022 0.01410 0.02990 240.3 +@ 2 -17.16804972 -7.6D-04 0.00043 0.00022 0.01411 0.02990 398.4 ok ok **************************************************** @@ -2587,14 +2594,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:06 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:13:54 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2668,41 +2675,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:07 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:13:55 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716805006E+02 -0.17178E-07 0.88241E-06 - 20 -0.1716805008E+02 -0.13625E-07 0.13060E-09 + 10 -0.1716805006E+02 -0.17544E-07 0.92498E-06 + 20 -0.1716805007E+02 -0.13918E-07 0.13615E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:20 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:14:16 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716805008E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4716381560E+01 ( -0.11791E+01/electron) - hartree energy : 0.1702851199E+02 ( 0.42571E+01/electron) - exc-corr energy : -0.3261072956E+01 ( -0.81527E+00/electron) - HF exchange energy : -0.9911767759E+00 ( -0.24779E+00/electron) - ion-ion energy : 0.2618045140E+01 ( 0.87268E+00/ion) + total energy : -0.1716805007E+02 ( -0.57227E+01/ion) + total orbital energy: -0.4716384075E+01 ( -0.11791E+01/electron) + hartree energy : 0.1702850782E+02 ( 0.42571E+01/electron) + exc-corr energy : -0.3261072278E+01 ( -0.81527E+00/electron) + HF exchange energy : -0.9911765451E+00 ( -0.24779E+00/electron) + ion-ion energy : 0.2618043925E+01 ( 0.87268E+00/ion) - kinetic (planewave) : 0.1232697221E+02 ( 0.30817E+01/electron) - V_local (planewave) : -0.4368831804E+02 ( -0.10922E+02/electron) - V_nl (planewave) : -0.1201011642E+01 ( -0.30025E+00/electron) - V_Coul (planewave) : 0.3405702398E+02 ( 0.85143E+01/electron) - V_xc. (planewave) : -0.4228694514E+01 ( -0.10572E+01/electron) - K.S. HFX energy : -0.1982353552E+01 ( -0.49559E+00/electron) - Virial Coefficient : -0.1221792340E+01 + kinetic (planewave) : 0.1232696957E+02 ( 0.30817E+01/electron) + V_local (planewave) : -0.4368831028E+02 ( -0.10922E+02/electron) + V_nl (planewave) : -0.1201012291E+01 ( -0.30025E+00/electron) + V_Coul (planewave) : 0.3405701564E+02 ( 0.85143E+01/electron) + V_xc. (planewave) : -0.4228693631E+01 ( -0.10572E+01/electron) + K.S. HFX energy : -0.1982353090E+01 ( -0.49559E+00/electron) + Virial Coefficient : -0.1221792629E+01 orbital energies: - -0.3305347E+00 ( -8.994eV) - -0.4080514E+00 ( -11.104eV) - -0.5622092E+00 ( -15.299eV) - -0.1057395E+01 ( -28.773eV) + -0.3305351E+00 ( -8.994eV) + -0.4080518E+00 ( -11.104eV) + -0.5622094E+00 ( -15.299eV) + -0.1057396E+01 ( -28.773eV) - Total PSPW energy : -0.1716805008E+02 + Total PSPW energy : -0.1716805007E+02 === Spin Contamination === @@ -2717,13 +2724,13 @@ Time spent doing total step percent spin up ( 0.0000, 0.0149, 0.0000 ) spin down ( 0.0000, 0.0149, 0.0000 ) total ( 0.0000, 0.0149, 0.0000 ) -ionic ( 0.0000, 0.1054, 0.0000 ) +ionic ( 0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0000, 0.7239, -0.0000 ) au -|mu| = 0.7239 au, 1.8399 Debye +|mu| = 0.7239 au, 1.8400 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -2734,48 +2741,48 @@ mu = ( -0.0000, 0.7239, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.162886E+01 - main loop : 0.126538E+02 - epilogue : 0.861420E-01 - total : 0.143688E+02 - cputime/step: 0.468660E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.155617E+01 + main loop : 0.212116E+02 + epilogue : 0.951670E-01 + total : 0.228630E+02 + cputime/step: 0.785617E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.143707E+02 0.532248E+00 100.0 % - i/o time : 0.193847E+00 0.717952E-02 1.3 % - FFTs : 0.232568E+01 0.861364E-01 16.2 % - dot products : 0.933757E-01 0.345836E-02 0.6 % - geodesic : 0.120060E+00 0.444667E-02 0.8 % - ffm_dgemm : 0.117160E-01 0.433927E-03 0.1 % - fmf_dgemm : 0.995798E-01 0.368814E-02 0.7 % - mmm_dgemm : 0.241999E-03 0.896293E-05 0.0 % - m_diagonalize : 0.304989E-03 0.112959E-04 0.0 % - exchange correlation : 0.330646E+01 0.122462E+00 23.0 % - local pseudopotentials : 0.217200E-02 0.804444E-04 0.0 % - non-local pseudopotentials : 0.909350E-01 0.336796E-02 0.6 % - hartree potentials : 0.254916E+00 0.944132E-02 1.8 % - ion-ion interaction : 0.457200E-02 0.169333E-03 0.0 % - structure factors : 0.154619E-01 0.572663E-03 0.1 % - phase factors : 0.800000E-05 0.296296E-06 0.0 % - masking and packing : 0.112181E+01 0.415486E-01 7.8 % - queue fft : 0.661867E+01 0.245136E+00 46.1 % - queue fft (serial) : 0.237215E+01 0.878575E-01 16.5 % - queue fft (message passing): 0.397781E+01 0.147326E+00 27.7 % - HFX potential : 0.638823E+01 0.236601E+00 44.5 % - non-local psp FFM : 0.423230E-01 0.156752E-02 0.3 % - non-local psp FMF : 0.341670E-01 0.126544E-02 0.2 % - non-local psp FFM A : 0.131389E-01 0.486627E-03 0.1 % - non-local psp FFM B : 0.141350E-01 0.523519E-03 0.1 % + total time : 0.228653E+02 0.846864E+00 100.0 % + i/o time : 0.194854E+00 0.721681E-02 0.9 % + FFTs : 0.490188E+01 0.181551E+00 21.4 % + dot products : 0.927947E-01 0.343684E-02 0.4 % + geodesic : 0.710520E-01 0.263156E-02 0.3 % + ffm_dgemm : 0.123540E-01 0.457557E-03 0.1 % + fmf_dgemm : 0.468009E-01 0.173337E-02 0.2 % + mmm_dgemm : 0.299000E-03 0.110741E-04 0.0 % + m_diagonalize : 0.374991E-03 0.138886E-04 0.0 % + exchange correlation : 0.538071E+01 0.199286E+00 23.5 % + local pseudopotentials : 0.214400E-02 0.794074E-04 0.0 % + non-local pseudopotentials : 0.823140E-01 0.304867E-02 0.4 % + hartree potentials : 0.221634E+00 0.820865E-02 1.0 % + ion-ion interaction : 0.566700E-02 0.209889E-03 0.0 % + structure factors : 0.189579E-01 0.702144E-03 0.1 % + phase factors : 0.900000E-05 0.333333E-06 0.0 % + masking and packing : 0.107739E+01 0.399032E-01 4.7 % + queue fft : 0.126999E+02 0.470367E+00 55.5 % + queue fft (serial) : 0.869120E+01 0.321896E+00 38.0 % + queue fft (message passing): 0.377300E+01 0.139741E+00 16.5 % + HFX potential : 0.107190E+02 0.397001E+00 46.9 % + non-local psp FFM : 0.479740E-01 0.177682E-02 0.2 % + non-local psp FMF : 0.154360E-01 0.571704E-03 0.1 % + non-local psp FFM A : 0.132209E-01 0.489664E-03 0.1 % + non-local psp FFM B : 0.203020E-01 0.751926E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:20 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:14:16 2022 <<< Line search: - step= 1.00 grad=-3.3D-07 hess=-2.4D-08 energy= -17.168050 mode=negative + step= 1.00 grad=-3.3D-07 hess=-2.5D-08 energy= -17.168050 mode=negative new step= 2.00 predicted energy= -17.168050 -------- @@ -2790,9 +2797,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000001 -0.08581835 -0.00000000 - 2 H 1.0000 -0.74337536 0.48115918 0.00000000 - 3 H 1.0000 0.74337535 0.48115917 0.00000000 + 1 O 8.0000 0.00000001 -0.08581126 0.00000000 + 2 H 1.0000 -0.74338513 0.48115563 -0.00000000 + 3 H 1.0000 0.74338512 0.48115563 -0.00000000 Atomic Mass ----------- @@ -2801,13 +2808,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4121688889 + Effective nuclear repulsion energy (a.u.) 9.4121514307 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000817 0.5211326494 -0.0000000000 + 0.0000000699 0.5212264469 0.0000000000 **************************************************** * * @@ -2824,14 +2831,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:20 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:14:16 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2905,13 +2912,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:22 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:14:18 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716804989E+02 -0.97965E-08 0.88585E-06 - 20 -0.1716804989E+02 -0.66519E-08 0.65689E-10 + 10 -0.1716804989E+02 -0.10236E-07 0.92833E-06 + 20 -0.1716804989E+02 -0.69548E-08 0.69778E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:35 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:14:40 2022 <<< == Summary Of Results == @@ -2919,25 +2926,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716804989E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4717030736E+01 ( -0.11793E+01/electron) - hartree energy : 0.1703032366E+02 ( 0.42576E+01/electron) - exc-corr energy : -0.3261310257E+01 ( -0.81533E+00/electron) - HF exchange energy : -0.9912639885E+00 ( -0.24782E+00/electron) - ion-ion energy : 0.2620347526E+01 ( 0.87345E+00/ion) + total orbital energy: -0.4717024851E+01 ( -0.11793E+01/electron) + hartree energy : 0.1703031451E+02 ( 0.42576E+01/electron) + exc-corr energy : -0.3261308923E+01 ( -0.81533E+00/electron) + HF exchange energy : -0.9912635316E+00 ( -0.24782E+00/electron) + ion-ion energy : 0.2620333350E+01 ( 0.87344E+00/ion) - kinetic (planewave) : 0.1232838114E+02 ( 0.30821E+01/electron) - V_local (planewave) : -0.4369296282E+02 ( -0.10923E+02/electron) - V_nl (planewave) : -0.1201565149E+01 ( -0.30039E+00/electron) - V_Coul (planewave) : 0.3406064731E+02 ( 0.85152E+01/electron) - V_xc. (planewave) : -0.4229003240E+01 ( -0.10573E+01/electron) - K.S. HFX energy : -0.1982527977E+01 ( -0.49563E+00/electron) - Virial Coefficient : -0.1221805501E+01 + kinetic (planewave) : 0.1232837891E+02 ( 0.30821E+01/electron) + V_local (planewave) : -0.4369293622E+02 ( -0.10923E+02/electron) + V_nl (planewave) : -0.1201567992E+01 ( -0.30039E+00/electron) + V_Coul (planewave) : 0.3406062902E+02 ( 0.85152E+01/electron) + V_xc. (planewave) : -0.4229001509E+01 ( -0.10573E+01/electron) + K.S. HFX energy : -0.1982527063E+01 ( -0.49563E+00/electron) + Virial Coefficient : -0.1221805138E+01 orbital energies: - -0.3305590E+00 ( -8.995eV) - -0.4080285E+00 ( -11.103eV) - -0.5624019E+00 ( -15.304eV) - -0.1057526E+01 ( -28.777eV) + -0.3305586E+00 ( -8.995eV) + -0.4080250E+00 ( -11.103eV) + -0.5624048E+00 ( -15.304eV) + -0.1057524E+01 ( -28.777eV) Total PSPW energy : -0.1716804989E+02 @@ -2954,7 +2961,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0152, 0.0000 ) spin down ( 0.0000, 0.0152, 0.0000 ) total ( 0.0000, 0.0152, 0.0000 ) -ionic ( 0.0000, 0.1057, 0.0000 ) +ionic ( 0.0000, 0.1057, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2968,14 +2975,14 @@ Translation force removed: ( -0.00000 -0.00021 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000114 0.000000 ) - 2 H ( -0.000251 0.000457 -0.000000 ) - 3 H ( 0.000251 0.000457 -0.000000 ) - C.O.M. ( 0.000000 0.000000 -0.000000 ) + 1 O ( -0.000000 -0.000115 0.000000 ) + 2 H ( -0.000247 0.000460 -0.000000 ) + 3 H ( 0.000247 0.000460 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.745740E-03 - |F|/nion = 0.248580E-03 - max|Fatom|= 0.521113E-03 ( 0.027eV/Angstrom) + |F| = 0.746692E-03 + |F|/nion = 0.248897E-03 + max|Fatom|= 0.521709E-03 ( 0.027eV/Angstrom) @@ -2988,50 +2995,50 @@ Translation force removed: ( -0.00000 -0.00021 0.00000) == Timing == cputime in seconds - prologue : 0.164285E+01 - main loop : 0.136143E+02 - epilogue : 0.867320E-01 - total : 0.153438E+02 - cputime/step: 0.504232E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.175022E+01 + main loop : 0.222365E+02 + epilogue : 0.854210E-01 + total : 0.240721E+02 + cputime/step: 0.823574E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.153457E+02 0.568358E+00 100.0 % - i/o time : 0.195569E+00 0.724330E-02 1.3 % - FFTs : 0.249075E+01 0.922501E-01 16.2 % - dot products : 0.106747E+00 0.395358E-02 0.7 % - geodesic : 0.112199E+00 0.415552E-02 0.7 % - ffm_dgemm : 0.109150E-01 0.404260E-03 0.1 % - fmf_dgemm : 0.910198E-01 0.337111E-02 0.6 % - mmm_dgemm : 0.199000E-03 0.737037E-05 0.0 % - m_diagonalize : 0.324989E-03 0.120366E-04 0.0 % - exchange correlation : 0.349173E+01 0.129323E+00 22.8 % - local pseudopotentials : 0.591800E-02 0.219185E-03 0.0 % - non-local pseudopotentials : 0.111699E+00 0.413700E-02 0.7 % - hartree potentials : 0.280137E+00 0.103754E-01 1.8 % - ion-ion interaction : 0.819700E-02 0.303593E-03 0.1 % - structure factors : 0.209379E-01 0.775478E-03 0.1 % - phase factors : 0.100000E-04 0.370370E-06 0.0 % - masking and packing : 0.124273E+01 0.460271E-01 8.1 % - queue fft : 0.713896E+01 0.264406E+00 46.5 % - queue fft (serial) : 0.249723E+01 0.924899E-01 16.3 % - queue fft (message passing): 0.435225E+01 0.161194E+00 28.4 % - HFX potential : 0.710736E+01 0.263235E+00 46.3 % - non-local psp FFM : 0.485230E-01 0.179715E-02 0.3 % - non-local psp FMF : 0.373680E-01 0.138400E-02 0.2 % - non-local psp FFM A : 0.150989E-01 0.559220E-03 0.1 % - non-local psp FFM B : 0.168200E-01 0.622963E-03 0.1 % + total time : 0.240745E+02 0.891648E+00 100.0 % + i/o time : 0.200700E+00 0.743333E-02 0.8 % + FFTs : 0.516422E+01 0.191267E+00 21.5 % + dot products : 0.112234E+00 0.415680E-02 0.5 % + geodesic : 0.896410E-01 0.332004E-02 0.4 % + ffm_dgemm : 0.163570E-01 0.605816E-03 0.1 % + fmf_dgemm : 0.586179E-01 0.217103E-02 0.2 % + mmm_dgemm : 0.359000E-03 0.132963E-04 0.0 % + m_diagonalize : 0.407990E-03 0.151107E-04 0.0 % + exchange correlation : 0.565738E+01 0.209533E+00 23.5 % + local pseudopotentials : 0.579500E-02 0.214630E-03 0.0 % + non-local pseudopotentials : 0.101250E+00 0.375000E-02 0.4 % + hartree potentials : 0.242768E+00 0.899139E-02 1.0 % + ion-ion interaction : 0.105080E-01 0.389185E-03 0.0 % + structure factors : 0.245259E-01 0.908367E-03 0.1 % + phase factors : 0.900000E-05 0.333333E-06 0.0 % + masking and packing : 0.117479E+01 0.435107E-01 4.9 % + queue fft : 0.131771E+02 0.488040E+00 54.7 % + queue fft (serial) : 0.888259E+01 0.328985E+00 36.9 % + queue fft (message passing): 0.403927E+01 0.149603E+00 16.8 % + HFX potential : 0.111849E+02 0.414254E+00 46.5 % + non-local psp FFM : 0.549610E-01 0.203559E-02 0.2 % + non-local psp FMF : 0.183730E-01 0.680481E-03 0.1 % + non-local psp FFM A : 0.144999E-01 0.537035E-03 0.1 % + non-local psp FFM B : 0.232030E-01 0.859370E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:35 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:14:40 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.16804989 -1.7D-07 0.00046 0.00025 0.00043 0.00093 270.0 +@ 3 -17.16804989 -1.7D-07 0.00046 0.00025 0.00043 0.00096 445.4 ok ok ok **************************************************** @@ -3049,14 +3056,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:35 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:14:40 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3130,13 +3137,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:37 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:14:42 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716805010E+02 -0.57969E-08 0.79691E-06 - 20 -0.1716805011E+02 -0.40397E-08 0.33223E-10 + 10 -0.1716805010E+02 -0.60318E-08 0.83998E-06 + 20 -0.1716805011E+02 -0.41965E-08 0.34524E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:50 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:15:03 2022 <<< == Summary Of Results == @@ -3144,24 +3151,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716805011E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4716194699E+01 ( -0.11790E+01/electron) - hartree energy : 0.1702851909E+02 ( 0.42571E+01/electron) - exc-corr energy : -0.3261073623E+01 ( -0.81527E+00/electron) - HF exchange energy : -0.9911773802E+00 ( -0.24779E+00/electron) - ion-ion energy : 0.2617863891E+01 ( 0.87262E+00/ion) + total orbital energy: -0.4716194544E+01 ( -0.11790E+01/electron) + hartree energy : 0.1702851956E+02 ( 0.42571E+01/electron) + exc-corr energy : -0.3261073779E+01 ( -0.81527E+00/electron) + HF exchange energy : -0.9911774213E+00 ( -0.24779E+00/electron) + ion-ion energy : 0.2617864116E+01 ( 0.87262E+00/ion) - kinetic (planewave) : 0.1232695587E+02 ( 0.30817E+01/electron) - V_local (planewave) : -0.4368813875E+02 ( -0.10922E+02/electron) - V_nl (planewave) : -0.1200999204E+01 ( -0.30025E+00/electron) - V_Coul (planewave) : 0.3405703819E+02 ( 0.85143E+01/electron) - V_xc. (planewave) : -0.4228696036E+01 ( -0.10572E+01/electron) - K.S. HFX energy : -0.1982354760E+01 ( -0.49559E+00/electron) - Virial Coefficient : -0.1221777377E+01 + kinetic (planewave) : 0.1232695629E+02 ( 0.30817E+01/electron) + V_local (planewave) : -0.4368814029E+02 ( -0.10922E+02/electron) + V_nl (planewave) : -0.1200998585E+01 ( -0.30025E+00/electron) + V_Coul (planewave) : 0.3405703911E+02 ( 0.85143E+01/electron) + V_xc. (planewave) : -0.4228696235E+01 ( -0.10572E+01/electron) + K.S. HFX energy : -0.1982354843E+01 ( -0.49559E+00/electron) + Virial Coefficient : -0.1221777350E+01 orbital energies: -0.3305161E+00 ( -8.994eV) - -0.4080179E+00 ( -11.103eV) - -0.5621998E+00 ( -15.298eV) + -0.4080182E+00 ( -11.103eV) + -0.5621994E+00 ( -15.298eV) -0.1057364E+01 ( -28.773eV) Total PSPW energy : -0.1716805011E+02 @@ -3179,7 +3186,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0150, 0.0000 ) spin down ( -0.0000, 0.0150, 0.0000 ) total ( -0.0000, 0.0150, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3196,48 +3203,48 @@ mu = ( -0.0000, 0.7238, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.161104E+01 - main loop : 0.131335E+02 - epilogue : 0.875000E-01 - total : 0.148321E+02 - cputime/step: 0.486428E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.157641E+01 + main loop : 0.207615E+02 + epilogue : 0.831990E-01 + total : 0.224211E+02 + cputime/step: 0.768945E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.148340E+02 0.549407E+00 100.0 % - i/o time : 0.186764E+00 0.691719E-02 1.3 % - FFTs : 0.234700E+01 0.869258E-01 15.8 % - dot products : 0.989577E-01 0.366510E-02 0.7 % - geodesic : 0.115043E+00 0.426085E-02 0.8 % - ffm_dgemm : 0.115960E-01 0.429482E-03 0.1 % - fmf_dgemm : 0.934329E-01 0.346048E-02 0.6 % - mmm_dgemm : 0.214998E-03 0.796289E-05 0.0 % - m_diagonalize : 0.303989E-03 0.112589E-04 0.0 % - exchange correlation : 0.330308E+01 0.122336E+00 22.3 % - local pseudopotentials : 0.214200E-02 0.793333E-04 0.0 % - non-local pseudopotentials : 0.985530E-01 0.365011E-02 0.7 % - hartree potentials : 0.260770E+00 0.965813E-02 1.8 % - ion-ion interaction : 0.468300E-02 0.173444E-03 0.0 % - structure factors : 0.170349E-01 0.630922E-03 0.1 % - phase factors : 0.799900E-05 0.296259E-06 0.0 % - masking and packing : 0.121459E+01 0.449846E-01 8.2 % - queue fft : 0.698347E+01 0.258647E+00 47.1 % - queue fft (serial) : 0.245684E+01 0.909941E-01 16.6 % - queue fft (message passing): 0.424153E+01 0.157094E+00 28.6 % - HFX potential : 0.683762E+01 0.253245E+00 46.1 % - non-local psp FFM : 0.470540E-01 0.174274E-02 0.3 % - non-local psp FMF : 0.352010E-01 0.130374E-02 0.2 % - non-local psp FFM A : 0.136469E-01 0.505442E-03 0.1 % - non-local psp FFM B : 0.154440E-01 0.572000E-03 0.1 % + total time : 0.224234E+02 0.830496E+00 100.0 % + i/o time : 0.196937E+00 0.729396E-02 0.9 % + FFTs : 0.481573E+01 0.178360E+00 21.5 % + dot products : 0.926207E-01 0.343040E-02 0.4 % + geodesic : 0.763060E-01 0.282615E-02 0.3 % + ffm_dgemm : 0.138110E-01 0.511519E-03 0.1 % + fmf_dgemm : 0.496469E-01 0.183877E-02 0.2 % + mmm_dgemm : 0.304999E-03 0.112963E-04 0.0 % + m_diagonalize : 0.341992E-03 0.126664E-04 0.0 % + exchange correlation : 0.531622E+01 0.196897E+00 23.7 % + local pseudopotentials : 0.340700E-02 0.126185E-03 0.0 % + non-local pseudopotentials : 0.782050E-01 0.289648E-02 0.3 % + hartree potentials : 0.223663E+00 0.828380E-02 1.0 % + ion-ion interaction : 0.569000E-02 0.210741E-03 0.0 % + structure factors : 0.183819E-01 0.680811E-03 0.1 % + phase factors : 0.110000E-04 0.407407E-06 0.0 % + masking and packing : 0.104062E+01 0.385415E-01 4.6 % + queue fft : 0.124214E+02 0.460051E+00 55.4 % + queue fft (serial) : 0.855353E+01 0.316798E+00 38.1 % + queue fft (message passing): 0.363748E+01 0.134722E+00 16.2 % + HFX potential : 0.104755E+02 0.387981E+00 46.7 % + non-local psp FFM : 0.479090E-01 0.177441E-02 0.2 % + non-local psp FMF : 0.137680E-01 0.509926E-03 0.1 % + non-local psp FFM A : 0.130749E-01 0.484257E-03 0.1 % + non-local psp FFM B : 0.197060E-01 0.729852E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:50 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:15:03 2022 <<< Line search: - step= 1.00 grad=-4.0D-07 hess= 1.8D-07 energy= -17.168050 mode=accept + step= 1.00 grad=-3.9D-07 hess= 1.8D-07 energy= -17.168050 mode=accept new step= 1.00 predicted energy= -17.168050 -------- @@ -3252,9 +3259,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08604194 -0.00000000 - 2 H 1.0000 -0.74353755 0.48127097 0.00000000 - 3 H 1.0000 0.74353755 0.48127097 0.00000000 + 1 O 8.0000 -0.00000000 -0.08604267 0.00000000 + 2 H 1.0000 -0.74353675 0.48127134 -0.00000000 + 3 H 1.0000 0.74353675 0.48127134 -0.00000000 Atomic Mass ----------- @@ -3263,13 +3270,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4088727559 + Effective nuclear repulsion energy (a.u.) 9.4088729334 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000077 0.5181749484 -0.0000000000 + -0.0000000067 0.5181653255 0.0000000000 **************************************************** * * @@ -3286,14 +3293,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:50 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:15:03 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3367,12 +3374,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:52 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:15:04 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716805011E+02 -0.15350E-08 0.18410E-11 + 10 -0.1716805011E+02 -0.15869E-08 0.18179E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:54 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:15:08 2022 <<< == Summary Of Results == @@ -3380,24 +3387,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716805011E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4716196225E+01 ( -0.11790E+01/electron) - hartree energy : 0.1702851745E+02 ( 0.42571E+01/electron) - exc-corr energy : -0.3261073459E+01 ( -0.81527E+00/electron) - HF exchange energy : -0.9911773157E+00 ( -0.24779E+00/electron) - ion-ion energy : 0.2617863891E+01 ( 0.87262E+00/ion) + total orbital energy: -0.4716196120E+01 ( -0.11790E+01/electron) + hartree energy : 0.1702851785E+02 ( 0.42571E+01/electron) + exc-corr energy : -0.3261073603E+01 ( -0.81527E+00/electron) + HF exchange energy : -0.9911773533E+00 ( -0.24779E+00/electron) + ion-ion energy : 0.2617864116E+01 ( 0.87262E+00/ion) - kinetic (planewave) : 0.1232695512E+02 ( 0.30817E+01/electron) - V_local (planewave) : -0.4368813691E+02 ( -0.10922E+02/electron) - V_nl (planewave) : -0.1200998885E+01 ( -0.30025E+00/electron) - V_Coul (planewave) : 0.3405703489E+02 ( 0.85143E+01/electron) - V_xc. (planewave) : -0.4228695813E+01 ( -0.10572E+01/electron) - K.S. HFX energy : -0.1982354631E+01 ( -0.49559E+00/electron) - Virial Coefficient : -0.1221777525E+01 + kinetic (planewave) : 0.1232695548E+02 ( 0.30817E+01/electron) + V_local (planewave) : -0.4368813832E+02 ( -0.10922E+02/electron) + V_nl (planewave) : -0.1200998281E+01 ( -0.30025E+00/electron) + V_Coul (planewave) : 0.3405703571E+02 ( 0.85143E+01/electron) + V_xc. (planewave) : -0.4228695997E+01 ( -0.10572E+01/electron) + K.S. HFX energy : -0.1982354707E+01 ( -0.49559E+00/electron) + Virial Coefficient : -0.1221777504E+01 orbital energies: -0.3305163E+00 ( -8.994eV) - -0.4080180E+00 ( -11.103eV) - -0.5622000E+00 ( -15.298eV) + -0.4080184E+00 ( -11.103eV) + -0.5621996E+00 ( -15.298eV) -0.1057364E+01 ( -28.773eV) Total PSPW energy : -0.1716805011E+02 @@ -3415,7 +3422,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0150, 0.0000 ) spin down ( -0.0000, 0.0150, 0.0000 ) total ( -0.0000, 0.0150, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3429,14 +3436,14 @@ Translation force removed: ( 0.00000 0.00007 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000005 0.000000 ) - 2 H ( -0.000002 -0.000020 -0.000000 ) - 3 H ( 0.000002 -0.000020 -0.000000 ) - C.O.M. ( 0.000000 0.000000 0.000000 ) + 1 O ( 0.000000 0.000006 0.000000 ) + 2 H ( -0.000003 -0.000022 -0.000000 ) + 3 H ( 0.000003 -0.000022 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.295846E-04 - |F|/nion = 0.986154E-05 - max|Fatom|= 0.206033E-04 ( 0.001eV/Angstrom) + |F| = 0.323354E-04 + |F|/nion = 0.107785E-04 + max|Fatom|= 0.225198E-04 ( 0.001eV/Angstrom) @@ -3449,50 +3456,50 @@ Translation force removed: ( 0.00000 0.00007 0.00000) == Timing == cputime in seconds - prologue : 0.162851E+01 - main loop : 0.228665E+01 - epilogue : 0.922680E-01 - total : 0.400743E+01 - cputime/step: 0.457331E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.155516E+01 + main loop : 0.394203E+01 + epilogue : 0.104528E+00 + total : 0.560172E+01 + cputime/step: 0.788405E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.400924E+01 0.801849E+00 100.0 % - i/o time : 0.199693E+00 0.399386E-01 5.0 % - FFTs : 0.435371E+00 0.870742E-01 10.9 % - dot products : 0.188059E-01 0.376118E-02 0.5 % - geodesic : 0.923500E-02 0.184700E-02 0.2 % - ffm_dgemm : 0.904002E-03 0.180800E-03 0.0 % - fmf_dgemm : 0.816199E-02 0.163240E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.595627E+00 0.119125E+00 14.9 % - local pseudopotentials : 0.530900E-02 0.106180E-02 0.1 % - non-local pseudopotentials : 0.221540E-01 0.443080E-02 0.6 % - hartree potentials : 0.112292E+00 0.224584E-01 2.8 % - ion-ion interaction : 0.569400E-02 0.113880E-02 0.1 % - structure factors : 0.684298E-02 0.136860E-02 0.2 % - phase factors : 0.999900E-05 0.199980E-05 0.0 % - masking and packing : 0.218622E+00 0.437243E-01 5.5 % - queue fft : 0.118274E+01 0.236549E+00 29.5 % - queue fft (serial) : 0.429072E+00 0.858144E-01 10.7 % - queue fft (message passing): 0.705801E+00 0.141160E+00 17.6 % - HFX potential : 0.116092E+01 0.232183E+00 29.0 % - non-local psp FFM : 0.877300E-02 0.175460E-02 0.2 % - non-local psp FMF : 0.621300E-02 0.124260E-02 0.2 % - non-local psp FFM A : 0.248499E-02 0.496997E-03 0.1 % - non-local psp FFM B : 0.288900E-02 0.577801E-03 0.1 % + total time : 0.560389E+01 0.112078E+01 100.0 % + i/o time : 0.212939E+00 0.425878E-01 3.8 % + FFTs : 0.943901E+00 0.188780E+00 16.8 % + dot products : 0.188139E-01 0.376278E-02 0.3 % + geodesic : 0.512500E-02 0.102500E-02 0.1 % + ffm_dgemm : 0.102000E-02 0.204001E-03 0.0 % + fmf_dgemm : 0.379299E-02 0.758597E-03 0.1 % + mmm_dgemm : 0.260000E-04 0.520000E-05 0.0 % + m_diagonalize : 0.509980E-04 0.101996E-04 0.0 % + exchange correlation : 0.992353E+00 0.198471E+00 17.7 % + local pseudopotentials : 0.652600E-02 0.130520E-02 0.1 % + non-local pseudopotentials : 0.220330E-01 0.440660E-02 0.4 % + hartree potentials : 0.113206E+00 0.226412E-01 2.0 % + ion-ion interaction : 0.793300E-02 0.158660E-02 0.1 % + structure factors : 0.958898E-02 0.191780E-02 0.2 % + phase factors : 0.109990E-04 0.219980E-05 0.0 % + masking and packing : 0.220083E+00 0.440165E-01 3.9 % + queue fft : 0.232232E+01 0.464463E+00 41.4 % + queue fft (serial) : 0.158288E+01 0.316576E+00 28.2 % + queue fft (message passing): 0.694898E+00 0.138980E+00 12.4 % + HFX potential : 0.198727E+01 0.397453E+00 35.5 % + non-local psp FFM : 0.845400E-02 0.169080E-02 0.2 % + non-local psp FMF : 0.349100E-02 0.698200E-03 0.1 % + non-local psp FFM A : 0.227899E-02 0.455798E-03 0.0 % + non-local psp FFM B : 0.379000E-02 0.758000E-03 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:54 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:15:08 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.16805011 -2.2D-07 0.00002 0.00001 0.00023 0.00042 288.8 +@ 4 -17.16805011 -2.1D-07 0.00002 0.00001 0.00022 0.00044 473.4 ok ok ok ok @@ -3503,7 +3510,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.16805011 -2.2D-07 0.00002 0.00001 0.00023 0.00042 288.8 +@ 4 -17.16805011 -2.1D-07 0.00002 0.00001 0.00022 0.00044 473.4 ok ok ok ok @@ -3515,9 +3522,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08604194 -0.00000000 - 2 H 1.0000 -0.74353755 0.48127097 0.00000000 - 3 H 1.0000 0.74353755 0.48127097 0.00000000 + 1 O 8.0000 -0.00000000 -0.08604267 0.00000000 + 2 H 1.0000 -0.74353675 0.48127134 -0.00000000 + 3 H 1.0000 0.74353675 0.48127134 -0.00000000 Atomic Mass ----------- @@ -3526,13 +3533,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4088727559 + Effective nuclear repulsion energy (a.u.) 9.4088729334 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000077 0.5181749484 -0.0000000000 + -0.0000000067 0.5181653255 0.0000000000 ============================================================================== internuclear distances @@ -3560,7 +3567,7 @@ Time spent doing total step percent - Task times cpu: 194.3s wall: 194.3s + Task times cpu: 299.6s wall: 299.6s NWChem Input Module @@ -3572,17 +3579,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3603,13 +3599,31 @@ 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 ------- @@ -3633,4 +3647,4 @@ MA usage statistics: 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: 288.8s wall: 288.8s + Total times cpu: 473.4s wall: 473.4s diff --git a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out index 4903029587..652dfb74c5 100644 --- a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out +++ b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out @@ -1,4 +1,5 @@ - argument 1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -11,6 +12,7 @@ start pspw_vs98_H2O1 memory 1900 mb +memory 1900 mb charge 0 @@ -88,21 +90,21 @@ task pspw optimize ignore Job information --------------- - hostname = we27962 - program = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem - date = Thu Jul 15 12:20:35 2021 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 10:35:41 2022 - compiled = Thu_Jul_15_11:01:01_2021 - source = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = dfb71044 - ga revision = 5.8.0 + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 use scalapack = T - input = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw prefix = pspw_vs98_H2O1. data base = ./pspw_vs98_H2O1.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -214,15 +216,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:20:35 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:35:41 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -235,8 +237,8 @@ task pspw optimize ignore - exact norm=0.800000E+01 norm=0.531127E+01 corrected norm=0.800000E+01 (error=0.268873E+01) - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -286,8 +288,8 @@ task pspw optimize ignore alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 11959 per task) - wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 4220 per task) + density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 5979 per task) + wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 2110 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -304,7 +306,7 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:20:38 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:35:42 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed @@ -317,7 +319,7 @@ task pspw optimize ignore 50 -0.1651300537E+02 -0.25232E-06 0.46266E-06 60 -0.1651300578E+02 -0.93573E-07 0.40690E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:21:51 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:36:14 2022 <<< == Summary Of Results == @@ -349,7 +351,7 @@ task pspw optimize ignore === Spin Contamination === = 0.0000000000000000 - = 8.8914582052623814E-007 + = 8.8914582097032735E-007 @@ -375,40 +377,40 @@ mu = ( -0.0001, 0.5646, -0.0003 ) au == Timing == cputime in seconds - prologue : 0.306040E+01 - main loop : 0.722272E+02 - epilogue : 0.763480E-01 - total : 0.753639E+02 - cputime/step: 0.462995E+00 ( 156 evalulations, 53 linesearches) + prologue : 0.707640E+00 + main loop : 0.327964E+02 + epilogue : 0.336480E-01 + total : 0.335377E+02 + cputime/step: 0.210233E+00 ( 156 evalulations, 53 linesearches) Time spent doing total step percent - total time : 0.753647E+02 0.483107E+00 100.0 % - i/o time : 0.258391E+01 0.165635E-01 3.4 % - FFTs : 0.424134E+02 0.271881E+00 56.3 % - dot products : 0.209586E+00 0.134350E-02 0.3 % - geodesic : 0.313785E+00 0.201144E-02 0.4 % - ffm_dgemm : 0.850242E-01 0.545027E-03 0.1 % - fmf_dgemm : 0.175681E+00 0.112616E-02 0.2 % - mmm_dgemm : 0.343055E-02 0.219907E-04 0.0 % - m_diagonalize : 0.353896E-02 0.226856E-04 0.0 % - exchange correlation : 0.243469E+02 0.156070E+00 32.3 % - local pseudopotentials : 0.110200E-02 0.706410E-05 0.0 % - non-local pseudopotentials : 0.196830E+00 0.126173E-02 0.3 % - hartree potentials : 0.354170E-01 0.227032E-03 0.0 % - ion-ion interaction : 0.398700E-02 0.255577E-04 0.0 % - structure factors : 0.346375E-01 0.222035E-03 0.0 % - phase factors : 0.220000E-04 0.141026E-06 0.0 % - masking and packing : 0.411072E+01 0.263508E-01 5.5 % - queue fft : 0.632463E+01 0.405425E-01 8.4 % - queue fft (serial) : 0.322672E+01 0.206841E-01 4.3 % - queue fft (message passing): 0.291864E+01 0.187092E-01 3.9 % - non-local psp FFM : 0.119752E+00 0.767642E-03 0.2 % - non-local psp FMF : 0.396640E-01 0.254256E-03 0.1 % - non-local psp FFM A : 0.158806E-01 0.101799E-03 0.0 % - non-local psp FFM B : 0.742540E-01 0.475987E-03 0.1 % + total time : 0.335400E+02 0.215000E+00 100.0 % + i/o time : 0.581616E+00 0.372831E-02 1.7 % + FFTs : 0.232650E+02 0.149135E+00 69.4 % + dot products : 0.102163E+00 0.654889E-03 0.3 % + geodesic : 0.111190E+00 0.712756E-03 0.3 % + ffm_dgemm : 0.295082E-01 0.189155E-03 0.1 % + fmf_dgemm : 0.507802E-01 0.325514E-03 0.2 % + mmm_dgemm : 0.185278E-02 0.118768E-04 0.0 % + m_diagonalize : 0.152196E-02 0.975613E-05 0.0 % + exchange correlation : 0.749955E+01 0.480740E-01 22.4 % + local pseudopotentials : 0.218000E-03 0.139744E-05 0.0 % + non-local pseudopotentials : 0.824450E-01 0.528494E-03 0.2 % + hartree potentials : 0.197380E-01 0.126526E-03 0.1 % + ion-ion interaction : 0.194600E-02 0.124744E-04 0.0 % + structure factors : 0.109574E-01 0.702395E-04 0.0 % + phase factors : 0.699900E-05 0.448654E-07 0.0 % + masking and packing : 0.170945E+01 0.109580E-01 5.1 % + queue fft : 0.368767E+01 0.236389E-01 11.0 % + queue fft (serial) : 0.267875E+01 0.171714E-01 8.0 % + queue fft (message passing): 0.959138E+00 0.614832E-02 2.9 % + non-local psp FFM : 0.577701E-01 0.370321E-03 0.2 % + non-local psp FMF : 0.133300E-01 0.854487E-04 0.0 % + non-local psp FFM A : 0.865757E-02 0.554973E-04 0.0 % + non-local psp FFM B : 0.232930E-01 0.149314E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:21:51 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:36:14 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -424,7 +426,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:21:51 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:36:14 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -461,8 +463,8 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -512,8 +514,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 33761 per task) - wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 11959 per task) + density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 16880 per task) + wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 5979 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -530,7 +532,7 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:22:01 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:36:17 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1706774643E+02 -0.44786E-03 0.69931E-01 @@ -539,7 +541,7 @@ converting .... psi: 4 spin: 2 40 -0.1706925692E+02 -0.40126E-06 0.29289E-06 50 -0.1706925816E+02 -0.80006E-07 0.32724E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:25:04 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:38:03 2022 <<< == Summary Of Results == @@ -571,7 +573,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 4.4328216652900210E-009 + = 4.4328336556986869E-009 @@ -597,40 +599,40 @@ mu = ( -0.0000, 0.6852, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.104859E+02 - main loop : 0.183232E+03 - epilogue : 0.166340E+00 - total : 0.193885E+03 - cputime/step: 0.176185E+01 ( 104 evalulations, 47 linesearches) + prologue : 0.269362E+01 + main loop : 0.106306E+03 + epilogue : 0.617480E-01 + total : 0.109062E+03 + cputime/step: 0.102217E+01 ( 104 evalulations, 47 linesearches) Time spent doing total step percent - total time : 0.193886E+03 0.186429E+01 100.0 % - i/o time : 0.596979E+01 0.574018E-01 3.1 % - FFTs : 0.117396E+03 0.112881E+01 60.5 % - dot products : 0.419390E+00 0.403260E-02 0.2 % - geodesic : 0.753312E+00 0.724338E-02 0.4 % - ffm_dgemm : 0.118649E+00 0.114086E-02 0.1 % - fmf_dgemm : 0.509024E+00 0.489446E-02 0.3 % - mmm_dgemm : 0.250700E-02 0.241058E-04 0.0 % - m_diagonalize : 0.298897E-02 0.287401E-04 0.0 % - exchange correlation : 0.553581E+02 0.532290E+00 28.6 % - local pseudopotentials : 0.266600E-02 0.256346E-04 0.0 % - non-local pseudopotentials : 0.435434E+00 0.418687E-02 0.2 % - hartree potentials : 0.666690E-01 0.641048E-03 0.0 % - ion-ion interaction : 0.942700E-02 0.906442E-04 0.0 % - structure factors : 0.678947E-01 0.652834E-03 0.0 % - phase factors : 0.160000E-04 0.153846E-06 0.0 % - masking and packing : 0.819255E+01 0.787745E-01 4.2 % - queue fft : 0.164119E+02 0.157806E+00 8.5 % - queue fft (serial) : 0.971142E+01 0.933790E-01 5.0 % - queue fft (message passing): 0.630629E+01 0.606374E-01 3.3 % - non-local psp FFM : 0.234975E+00 0.225938E-02 0.1 % - non-local psp FMF : 0.117005E+00 0.112505E-02 0.1 % - non-local psp FFM A : 0.400198E-01 0.384806E-03 0.0 % - non-local psp FFM B : 0.150929E+00 0.145124E-02 0.1 % + total time : 0.109064E+03 0.104869E+01 100.0 % + i/o time : 0.122920E+01 0.118192E-01 1.1 % + FFTs : 0.804042E+02 0.773117E+00 73.7 % + dot products : 0.182393E+00 0.175378E-02 0.2 % + geodesic : 0.242370E+00 0.233048E-02 0.2 % + ffm_dgemm : 0.462471E-01 0.444684E-03 0.0 % + fmf_dgemm : 0.140303E+00 0.134907E-02 0.1 % + mmm_dgemm : 0.122700E-02 0.117981E-04 0.0 % + m_diagonalize : 0.144796E-02 0.139227E-04 0.0 % + exchange correlation : 0.228994E+02 0.220186E+00 21.0 % + local pseudopotentials : 0.734000E-03 0.705769E-05 0.0 % + non-local pseudopotentials : 0.154805E+00 0.148851E-02 0.1 % + hartree potentials : 0.369880E-01 0.355654E-03 0.0 % + ion-ion interaction : 0.326700E-02 0.314135E-04 0.0 % + structure factors : 0.233116E-01 0.224150E-03 0.0 % + phase factors : 0.699900E-05 0.672981E-07 0.0 % + masking and packing : 0.305975E+01 0.294207E-01 2.8 % + queue fft : 0.128232E+02 0.123300E+00 11.8 % + queue fft (serial) : 0.104021E+02 0.100020E+00 9.5 % + queue fft (message passing): 0.229831E+01 0.220992E-01 2.1 % + non-local psp FFM : 0.969021E-01 0.931751E-03 0.1 % + non-local psp FMF : 0.329330E-01 0.316663E-03 0.0 % + non-local psp FFM A : 0.170247E-01 0.163699E-03 0.0 % + non-local psp FFM B : 0.505040E-01 0.485615E-03 0.0 % - >>> JOB COMPLETED AT Thu Jul 15 12:25:05 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:38:04 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -646,7 +648,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:25:05 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:38:04 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -683,8 +685,8 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -734,8 +736,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 62013 per task) - wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 21914 per task) + density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 31006 per task) + wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 10957 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -752,7 +754,7 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:25:18 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:38:07 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1707543524E+02 -0.14744E-03 0.21151E-03 @@ -764,7 +766,7 @@ converting .... psi: 4 spin: 2 70 -0.1707621279E+02 -0.30375E-06 0.47757E-07 80 -0.1707621440E+02 -0.82779E-07 0.24333E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:32:12 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:41:38 2022 <<< == Summary Of Results == @@ -796,7 +798,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 3.1441249603858523E-010 + = 3.1441960146594283E-010 @@ -822,40 +824,40 @@ mu = ( 0.0000, 0.6537, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.134600E+02 - main loop : 0.414099E+03 - epilogue : 0.234515E+00 - total : 0.427794E+03 - cputime/step: 0.230055E+01 ( 180 evalulations, 80 linesearches) + prologue : 0.358406E+01 + main loop : 0.211091E+03 + epilogue : 0.104775E+00 + total : 0.214780E+03 + cputime/step: 0.117273E+01 ( 180 evalulations, 80 linesearches) Time spent doing total step percent - total time : 0.427795E+03 0.237664E+01 100.0 % - i/o time : 0.881641E+01 0.489801E-01 2.1 % - FFTs : 0.246730E+03 0.137072E+01 57.7 % - dot products : 0.120861E+01 0.671448E-02 0.3 % - geodesic : 0.226558E+01 0.125866E-01 0.5 % - ffm_dgemm : 0.364529E+00 0.202516E-02 0.1 % - fmf_dgemm : 0.167482E+01 0.930453E-02 0.4 % - mmm_dgemm : 0.498100E-02 0.276722E-04 0.0 % - m_diagonalize : 0.565297E-02 0.314054E-04 0.0 % - exchange correlation : 0.132215E+03 0.734527E+00 30.9 % - local pseudopotentials : 0.528600E-02 0.293667E-04 0.0 % - non-local pseudopotentials : 0.140819E+01 0.782328E-02 0.3 % - hartree potentials : 0.205947E+00 0.114415E-02 0.0 % - ion-ion interaction : 0.297190E-01 0.165106E-03 0.0 % - structure factors : 0.215886E+00 0.119936E-02 0.1 % - phase factors : 0.180000E-04 0.100000E-06 0.0 % - masking and packing : 0.234219E+02 0.130122E+00 5.5 % - queue fft : 0.361077E+02 0.200598E+00 8.4 % - queue fft (serial) : 0.173848E+02 0.965820E-01 4.1 % - queue fft (message passing): 0.176898E+02 0.982766E-01 4.1 % - non-local psp FFM : 0.730660E+00 0.405922E-02 0.2 % - non-local psp FMF : 0.429694E+00 0.238719E-02 0.1 % - non-local psp FFM A : 0.116827E+00 0.649037E-03 0.0 % - non-local psp FFM B : 0.476713E+00 0.264841E-02 0.1 % + total time : 0.214782E+03 0.119323E+01 100.0 % + i/o time : 0.190947E+01 0.106082E-01 0.9 % + FFTs : 0.152275E+03 0.845972E+00 70.9 % + dot products : 0.542356E+00 0.301309E-02 0.3 % + geodesic : 0.778326E+00 0.432403E-02 0.4 % + ffm_dgemm : 0.139127E+00 0.772929E-03 0.1 % + fmf_dgemm : 0.517346E+00 0.287414E-02 0.2 % + mmm_dgemm : 0.256500E-02 0.142500E-04 0.0 % + m_diagonalize : 0.282794E-02 0.157108E-04 0.0 % + exchange correlation : 0.472120E+02 0.262289E+00 22.0 % + local pseudopotentials : 0.223000E-02 0.123889E-04 0.0 % + non-local pseudopotentials : 0.508481E+00 0.282489E-02 0.2 % + hartree potentials : 0.109969E+00 0.610939E-03 0.1 % + ion-ion interaction : 0.107220E-01 0.595667E-04 0.0 % + structure factors : 0.785624E-01 0.436458E-03 0.0 % + phase factors : 0.799900E-05 0.444389E-07 0.0 % + masking and packing : 0.837791E+01 0.465439E-01 3.9 % + queue fft : 0.238300E+02 0.132389E+00 11.1 % + queue fft (serial) : 0.169988E+02 0.944380E-01 7.9 % + queue fft (message passing): 0.649946E+01 0.361081E-01 3.0 % + non-local psp FFM : 0.287867E+00 0.159926E-02 0.1 % + non-local psp FMF : 0.127701E+00 0.709450E-03 0.1 % + non-local psp FFM A : 0.550176E-01 0.305653E-03 0.0 % + non-local psp FFM B : 0.161840E+00 0.899111E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:32:12 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:41:38 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -871,7 +873,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:32:12 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:41:38 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -908,8 +910,8 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -959,8 +961,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -977,16 +979,16 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:32:33 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:41:43 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1708743847E+02 -0.80371E-05 0.29456E-03 20 -0.1708747170E+02 -0.13911E-05 0.12194E-05 - 30 -0.1708747898E+02 -0.46771E-06 0.12499E-06 + 30 -0.1708747898E+02 -0.46770E-06 0.12499E-06 40 -0.1708748105E+02 -0.11544E-06 0.30002E-07 50 -0.1708748114E+02 -0.93132E-07 0.17243E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:39:00 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:45:15 2022 <<< == Summary Of Results == @@ -1018,7 +1020,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 9.3281382618215503E-011 + = 9.3270280387969251E-011 @@ -1044,42 +1046,42 @@ mu = ( 0.0000, 0.6554, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.207793E+02 - main loop : 0.386529E+03 - epilogue : 0.406339E+00 - total : 0.407714E+03 - cputime/step: 0.406872E+01 ( 95 evalulations, 41 linesearches) + prologue : 0.458000E+01 + main loop : 0.212020E+03 + epilogue : 0.178954E+00 + total : 0.216779E+03 + cputime/step: 0.223179E+01 ( 95 evalulations, 41 linesearches) Time spent doing total step percent - total time : 0.407715E+03 0.429174E+01 100.0 % - i/o time : 0.154035E+02 0.162142E+00 3.8 % - FFTs : 0.235588E+03 0.247988E+01 57.8 % - dot products : 0.940822E+00 0.990339E-02 0.2 % - geodesic : 0.182509E+01 0.192115E-01 0.4 % - ffm_dgemm : 0.277307E+00 0.291902E-02 0.1 % - fmf_dgemm : 0.141711E+01 0.149169E-01 0.3 % - mmm_dgemm : 0.271400E-02 0.285684E-04 0.0 % - m_diagonalize : 0.267898E-02 0.281998E-04 0.0 % - exchange correlation : 0.119415E+03 0.125700E+01 29.3 % - local pseudopotentials : 0.881000E-02 0.927368E-04 0.0 % - non-local pseudopotentials : 0.115802E+01 0.121897E-01 0.3 % - hartree potentials : 0.167020E+00 0.175811E-02 0.0 % - ion-ion interaction : 0.276410E-01 0.290958E-03 0.0 % - structure factors : 0.176300E+00 0.185579E-02 0.0 % - phase factors : 0.170000E-04 0.178947E-06 0.0 % - masking and packing : 0.219030E+02 0.230558E+00 5.4 % - queue fft : 0.328572E+02 0.345865E+00 8.1 % - queue fft (serial) : 0.157490E+02 0.165779E+00 3.9 % - queue fft (message passing): 0.162084E+02 0.170614E+00 4.0 % - non-local psp FFM : 0.594444E+00 0.625731E-02 0.1 % - non-local psp FMF : 0.355137E+00 0.373828E-02 0.1 % - non-local psp FFM A : 0.109231E+00 0.114980E-02 0.0 % - non-local psp FFM B : 0.385928E+00 0.406240E-02 0.1 % + total time : 0.216781E+03 0.228190E+01 100.0 % + i/o time : 0.298430E+01 0.314136E-01 1.4 % + FFTs : 0.156518E+03 0.164756E+01 72.2 % + dot products : 0.440038E+00 0.463198E-02 0.2 % + geodesic : 0.625439E+00 0.658357E-02 0.3 % + ffm_dgemm : 0.101972E+00 0.107339E-02 0.0 % + fmf_dgemm : 0.439315E+00 0.462436E-02 0.2 % + mmm_dgemm : 0.147900E-02 0.155684E-04 0.0 % + m_diagonalize : 0.148497E-02 0.156312E-04 0.0 % + exchange correlation : 0.455374E+02 0.479341E+00 21.0 % + local pseudopotentials : 0.506900E-02 0.533579E-04 0.0 % + non-local pseudopotentials : 0.523685E+00 0.551247E-02 0.2 % + hartree potentials : 0.871690E-01 0.917568E-03 0.0 % + ion-ion interaction : 0.141950E-01 0.149421E-03 0.0 % + structure factors : 0.786907E-01 0.828323E-03 0.0 % + phase factors : 0.130000E-04 0.136842E-06 0.0 % + masking and packing : 0.903386E+01 0.950932E-01 4.2 % + queue fft : 0.221929E+02 0.233610E+00 10.2 % + queue fft (serial) : 0.155807E+02 0.164008E+00 7.2 % + queue fft (message passing): 0.630208E+01 0.663377E-01 2.9 % + non-local psp FFM : 0.262027E+00 0.275818E-02 0.1 % + non-local psp FMF : 0.161559E+00 0.170062E-02 0.1 % + non-local psp FFM A : 0.505358E-01 0.531956E-03 0.0 % + non-local psp FFM B : 0.146448E+00 0.154156E-02 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:39:00 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:45:15 2022 <<< - Task times cpu: 1104.8s wall: 1104.8s + Task times cpu: 574.2s wall: 574.2s NWChem Input Module @@ -1101,15 +1103,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:39:00 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:45:15 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_vs98_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1159,8 +1161,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1177,13 +1179,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:39:06 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:45:17 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.1708748135E+02 -0.66045E-07 0.53478E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:40:20 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:45:56 2022 <<< == Summary Of Results == @@ -1241,42 +1243,42 @@ mu = ( -0.0000, 0.6555, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.538428E+01 - main loop : 0.747890E+02 - epilogue : 0.199875E+00 - total : 0.803732E+02 - cputime/step: 0.207747E+01 ( 36 evalulations, 7 linesearches) + prologue : 0.172459E+01 + main loop : 0.390315E+02 + epilogue : 0.819640E-01 + total : 0.408381E+02 + cputime/step: 0.108421E+01 ( 36 evalulations, 7 linesearches) Time spent doing total step percent - total time : 0.803739E+02 0.223261E+01 100.0 % - i/o time : 0.415102E+00 0.115306E-01 0.5 % - FFTs : 0.436376E+02 0.121216E+01 54.3 % - dot products : 0.150336E+00 0.417600E-02 0.2 % - geodesic : 0.175656E+00 0.487933E-02 0.2 % - ffm_dgemm : 0.697880E-01 0.193856E-02 0.1 % - fmf_dgemm : 0.146703E+00 0.407508E-02 0.2 % - mmm_dgemm : 0.650930E-03 0.180814E-04 0.0 % - m_diagonalize : 0.418997E-03 0.116388E-04 0.0 % - exchange correlation : 0.250835E+02 0.696763E+00 31.2 % - local pseudopotentials : 0.752700E-02 0.209083E-03 0.0 % - non-local pseudopotentials : 0.306770E+00 0.852139E-02 0.4 % - hartree potentials : 0.504070E-01 0.140019E-02 0.1 % - ion-ion interaction : 0.535000E-02 0.148611E-03 0.0 % - structure factors : 0.655659E-01 0.182128E-02 0.1 % - phase factors : 0.160000E-04 0.444444E-06 0.0 % - masking and packing : 0.421912E+01 0.117198E+00 5.2 % - queue fft : 0.626288E+01 0.173969E+00 7.8 % - queue fft (serial) : 0.298276E+01 0.828546E-01 3.7 % - queue fft (message passing): 0.309549E+01 0.859859E-01 3.9 % - non-local psp FFM : 0.156826E+00 0.435628E-02 0.2 % - non-local psp FMF : 0.726500E-01 0.201806E-02 0.1 % - non-local psp FFM A : 0.412399E-01 0.114555E-02 0.1 % - non-local psp FFM B : 0.810140E-01 0.225039E-02 0.1 % + total time : 0.408398E+02 0.113444E+01 100.0 % + i/o time : 0.198673E+00 0.551869E-02 0.5 % + FFTs : 0.287772E+02 0.799366E+00 70.5 % + dot products : 0.671598E-01 0.186555E-02 0.2 % + geodesic : 0.491720E-01 0.136589E-02 0.1 % + ffm_dgemm : 0.189280E-01 0.525778E-03 0.0 % + fmf_dgemm : 0.350319E-01 0.973108E-03 0.1 % + mmm_dgemm : 0.338960E-03 0.941556E-05 0.0 % + m_diagonalize : 0.211994E-03 0.588872E-05 0.0 % + exchange correlation : 0.832036E+01 0.231121E+00 20.4 % + local pseudopotentials : 0.264700E-02 0.735278E-04 0.0 % + non-local pseudopotentials : 0.117816E+00 0.327267E-02 0.3 % + hartree potentials : 0.236480E-01 0.656889E-03 0.1 % + ion-ion interaction : 0.230400E-02 0.640000E-04 0.0 % + structure factors : 0.230499E-01 0.640275E-03 0.1 % + phase factors : 0.999900E-05 0.277750E-06 0.0 % + masking and packing : 0.160816E+01 0.446712E-01 3.9 % + queue fft : 0.399044E+01 0.110846E+00 9.8 % + queue fft (serial) : 0.283791E+01 0.788309E-01 6.9 % + queue fft (message passing): 0.109457E+01 0.304046E-01 2.7 % + non-local psp FFM : 0.726380E-01 0.201772E-02 0.2 % + non-local psp FMF : 0.205210E-01 0.570028E-03 0.1 % + non-local psp FFM A : 0.185479E-01 0.515220E-03 0.0 % + non-local psp FFM B : 0.297320E-01 0.825889E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:40:21 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:45:56 2022 <<< - Task times cpu: 80.4s wall: 80.4s + Task times cpu: 40.8s wall: 40.8s NWChem Input Module @@ -1369,13 +1371,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:40:21 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:45:56 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1425,8 +1427,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1443,12 +1445,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:40:25 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:45:57 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708748137E+02 -0.28199E-07 0.58770E-11 + 10 -0.1708748137E+02 -0.28199E-07 0.58769E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:40:42 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:46:06 2022 <<< == Summary Of Results == @@ -1523,44 +1525,44 @@ Translation force removed: ( 0.00000 0.00777 0.00000) == Timing == cputime in seconds - prologue : 0.474912E+01 - main loop : 0.167954E+02 - epilogue : 0.173890E+00 - total : 0.217184E+02 - cputime/step: 0.209943E+01 ( 8 evalulations, 1 linesearches) + prologue : 0.147116E+01 + main loop : 0.852074E+01 + epilogue : 0.907870E-01 + total : 0.100827E+02 + cputime/step: 0.106509E+01 ( 8 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.217192E+02 0.271490E+01 100.0 % - i/o time : 0.389558E+00 0.486947E-01 1.8 % - FFTs : 0.970385E+01 0.121298E+01 44.7 % - dot products : 0.476889E-01 0.596111E-02 0.2 % - geodesic : 0.368990E-01 0.461237E-02 0.2 % - ffm_dgemm : 0.344400E-02 0.430500E-03 0.0 % - fmf_dgemm : 0.306870E-01 0.383587E-02 0.1 % - mmm_dgemm : 0.920000E-04 0.115000E-04 0.0 % - m_diagonalize : 0.107999E-03 0.134999E-04 0.0 % - exchange correlation : 0.561538E+01 0.701923E+00 25.9 % - local pseudopotentials : 0.171020E-01 0.213775E-02 0.1 % - non-local pseudopotentials : 0.870390E-01 0.108799E-01 0.4 % - hartree potentials : 0.165890E-01 0.207363E-02 0.1 % - ion-ion interaction : 0.176040E-01 0.220050E-02 0.1 % - structure factors : 0.270520E-01 0.338150E-02 0.1 % - phase factors : 0.209990E-04 0.262488E-05 0.0 % - masking and packing : 0.994070E+00 0.124259E+00 4.6 % - queue fft : 0.141055E+01 0.176318E+00 6.5 % - queue fft (serial) : 0.676402E+00 0.845502E-01 3.1 % - queue fft (message passing): 0.692574E+00 0.865717E-01 3.2 % - non-local psp FFM : 0.361170E-01 0.451463E-02 0.2 % - non-local psp FMF : 0.160870E-01 0.201087E-02 0.1 % - non-local psp FFM A : 0.922699E-02 0.115337E-02 0.0 % - non-local psp FFM B : 0.179700E-01 0.224625E-02 0.1 % + total time : 0.100845E+02 0.126057E+01 100.0 % + i/o time : 0.205163E+00 0.256454E-01 2.0 % + FFTs : 0.624882E+01 0.781103E+00 62.0 % + dot products : 0.179129E-01 0.223911E-02 0.2 % + geodesic : 0.802800E-02 0.100350E-02 0.1 % + ffm_dgemm : 0.117500E-02 0.146875E-03 0.0 % + fmf_dgemm : 0.630997E-02 0.788747E-03 0.1 % + mmm_dgemm : 0.470000E-04 0.587500E-05 0.0 % + m_diagonalize : 0.519980E-04 0.649975E-05 0.0 % + exchange correlation : 0.187474E+01 0.234342E+00 18.6 % + local pseudopotentials : 0.555600E-02 0.694500E-03 0.1 % + non-local pseudopotentials : 0.296980E-01 0.371225E-02 0.3 % + hartree potentials : 0.668900E-02 0.836125E-03 0.1 % + ion-ion interaction : 0.531600E-02 0.664500E-03 0.1 % + structure factors : 0.960197E-02 0.120025E-02 0.1 % + phase factors : 0.100000E-04 0.125000E-05 0.0 % + masking and packing : 0.326199E+00 0.407749E-01 3.2 % + queue fft : 0.870356E+00 0.108795E+00 8.6 % + queue fft (serial) : 0.623576E+00 0.779470E-01 6.2 % + queue fft (message passing): 0.233947E+00 0.292434E-01 2.3 % + non-local psp FFM : 0.152290E-01 0.190363E-02 0.2 % + non-local psp FMF : 0.443400E-02 0.554250E-03 0.0 % + non-local psp FFM A : 0.444398E-02 0.555497E-03 0.0 % + non-local psp FFM B : 0.641400E-02 0.801751E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:40:42 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:46:06 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.08748137 0.0D+00 0.02330 0.01146 0.00000 0.00000 1206.9 +@ 0 -17.08748137 0.0D+00 0.02330 0.01146 0.00000 0.00000 625.2 **************************************************** @@ -1578,13 +1580,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:40:42 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:46:06 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1634,8 +1636,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1652,21 +1654,21 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:40:47 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:46:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708745608E+02 -0.67804E-03 0.39082E-01 - 20 -0.1708970231E+02 -0.13543E-03 0.99441E-04 - 30 -0.1709029281E+02 -0.30647E-04 0.31343E-04 - 40 -0.1709045789E+02 -0.10321E-04 0.34222E-05 + 10 -0.1708745608E+02 -0.67803E-03 0.39082E-01 + 20 -0.1708970231E+02 -0.13543E-03 0.99442E-04 + 30 -0.1709029281E+02 -0.30646E-04 0.31343E-04 + 40 -0.1709045789E+02 -0.10321E-04 0.34221E-05 50 -0.1709051967E+02 -0.33453E-05 0.18134E-05 - 60 -0.1709055093E+02 -0.14338E-05 0.62261E-06 - 70 -0.1709056080E+02 -0.70100E-06 0.22678E-06 - 80 -0.1709056536E+02 -0.28491E-06 0.10168E-06 - 90 -0.1709056739E+02 -0.11497E-06 0.56467E-07 - 100 -0.1709056748E+02 -0.91694E-07 0.18905E-09 + 60 -0.1709055093E+02 -0.14338E-05 0.62260E-06 + 70 -0.1709056080E+02 -0.70108E-06 0.22678E-06 + 80 -0.1709056536E+02 -0.28493E-06 0.10168E-06 + 90 -0.1709056739E+02 -0.11361E-06 0.55918E-07 + 100 -0.1709056748E+02 -0.92248E-07 0.18582E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:47:50 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:50:00 2022 <<< == Summary Of Results == @@ -1674,23 +1676,23 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1709056748E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3915812105E+01 ( -0.97895E+00/electron) - hartree energy : 0.1687138733E+02 ( 0.42178E+01/electron) - exc-corr energy : -0.4120110864E+01 ( -0.10300E+01/electron) - ion-ion energy : 0.2451767721E+01 ( 0.81726E+00/ion) + total orbital energy: -0.3915809608E+01 ( -0.97895E+00/electron) + hartree energy : 0.1687138996E+02 ( 0.42178E+01/electron) + exc-corr energy : -0.4120111403E+01 ( -0.10300E+01/electron) + ion-ion energy : 0.2451767722E+01 ( 0.81726E+00/ion) - kinetic (planewave) : 0.1231523805E+02 ( 0.30788E+01/electron) - V_local (planewave) : -0.4340984838E+02 ( -0.10852E+02/electron) - V_nl (planewave) : -0.1199001331E+01 ( -0.29975E+00/electron) - V_Coul (planewave) : 0.3374277466E+02 ( 0.84357E+01/electron) - V_xc. (planewave) : -0.5364975096E+01 ( -0.13412E+01/electron) - Virial Coefficient : -0.1317964792E+01 + kinetic (planewave) : 0.1231523985E+02 ( 0.30788E+01/electron) + V_local (planewave) : -0.4340985266E+02 ( -0.10852E+02/electron) + V_nl (planewave) : -0.1199000958E+01 ( -0.29975E+00/electron) + V_Coul (planewave) : 0.3374277993E+02 ( 0.84357E+01/electron) + V_xc. (planewave) : -0.5364975775E+01 ( -0.13412E+01/electron) + Virial Coefficient : -0.1317964543E+01 orbital energies: - -0.2496808E+00 ( -6.794eV) - -0.3318591E+00 ( -9.030eV) - -0.4595182E+00 ( -12.504eV) - -0.9168480E+00 ( -24.949eV) + -0.2496804E+00 ( -6.794eV) + -0.3318586E+00 ( -9.030eV) + -0.4595180E+00 ( -12.504eV) + -0.9168478E+00 ( -24.949eV) Total PSPW energy : -0.1709056748E+02 @@ -1724,40 +1726,40 @@ mu = ( 0.0000, 0.7405, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.472860E+01 - main loop : 0.423009E+03 - epilogue : 0.194166E+00 - total : 0.427932E+03 - cputime/step: 0.208379E+01 ( 203 evalulations, 91 linesearches) + prologue : 0.146996E+01 + main loop : 0.232654E+03 + epilogue : 0.103651E+00 + total : 0.234227E+03 + cputime/step: 0.114608E+01 ( 203 evalulations, 91 linesearches) Time spent doing total step percent - total time : 0.427932E+03 0.210804E+01 100.0 % - i/o time : 0.407903E+00 0.200937E-02 0.1 % - FFTs : 0.245776E+03 0.121072E+01 57.4 % - dot products : 0.113254E+01 0.557899E-02 0.3 % - geodesic : 0.203004E+01 0.100002E-01 0.5 % - ffm_dgemm : 0.300657E+00 0.148107E-02 0.1 % - fmf_dgemm : 0.150653E+01 0.742133E-02 0.4 % - mmm_dgemm : 0.461400E-02 0.227291E-04 0.0 % - m_diagonalize : 0.499595E-02 0.246106E-04 0.0 % - exchange correlation : 0.141224E+03 0.695686E+00 33.0 % - local pseudopotentials : 0.770300E-02 0.379458E-04 0.0 % - non-local pseudopotentials : 0.176333E+01 0.868636E-02 0.4 % - hartree potentials : 0.354984E+00 0.174869E-02 0.1 % - ion-ion interaction : 0.577940E-01 0.284700E-03 0.0 % - structure factors : 0.376010E+00 0.185226E-02 0.1 % - phase factors : 0.190000E-04 0.935961E-07 0.0 % - masking and packing : 0.235688E+02 0.116103E+00 5.5 % - queue fft : 0.352898E+02 0.173842E+00 8.2 % - queue fft (serial) : 0.168367E+02 0.829393E-01 3.9 % - queue fft (message passing): 0.174088E+02 0.857576E-01 4.1 % - non-local psp FFM : 0.907668E+00 0.447127E-02 0.2 % - non-local psp FMF : 0.414054E+00 0.203967E-02 0.1 % - non-local psp FFM A : 0.235412E+00 0.115966E-02 0.1 % - non-local psp FFM B : 0.463533E+00 0.228341E-02 0.1 % + total time : 0.234229E+03 0.115384E+01 100.0 % + i/o time : 0.208585E+00 0.102751E-02 0.1 % + FFTs : 0.169961E+03 0.837246E+00 72.6 % + dot products : 0.523392E+00 0.257829E-02 0.2 % + geodesic : 0.688057E+00 0.338944E-02 0.3 % + ffm_dgemm : 0.116605E+00 0.574410E-03 0.0 % + fmf_dgemm : 0.453104E+00 0.223204E-02 0.2 % + mmm_dgemm : 0.266700E-02 0.131379E-04 0.0 % + m_diagonalize : 0.293593E-02 0.144627E-04 0.0 % + exchange correlation : 0.493690E+02 0.243197E+00 21.1 % + local pseudopotentials : 0.254200E-02 0.125222E-04 0.0 % + non-local pseudopotentials : 0.680976E+00 0.335456E-02 0.3 % + hartree potentials : 0.200158E+00 0.986000E-03 0.1 % + ion-ion interaction : 0.264700E-01 0.130394E-03 0.0 % + structure factors : 0.139878E+00 0.689056E-03 0.1 % + phase factors : 0.100000E-04 0.492611E-07 0.0 % + masking and packing : 0.980679E+01 0.483093E-01 4.2 % + queue fft : 0.239421E+02 0.117941E+00 10.2 % + queue fft (serial) : 0.166957E+02 0.822446E-01 7.1 % + queue fft (message passing): 0.688413E+01 0.339120E-01 2.9 % + non-local psp FFM : 0.399944E+00 0.197017E-02 0.2 % + non-local psp FMF : 0.128766E+00 0.634315E-03 0.1 % + non-local psp FFM A : 0.107902E+00 0.531535E-03 0.0 % + non-local psp FFM B : 0.169759E+00 0.836251E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:47:50 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:50:00 2022 <<< Line search: step= 1.00 grad=-5.6D-03 hess= 2.6D-03 energy= -17.090567 mode=downhill new step= 1.10 predicted energy= -17.090595 @@ -1774,9 +1776,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000001 -0.12396214 -0.00000000 - 2 H 1.0000 -0.72843286 0.50023107 0.00000000 - 3 H 1.0000 0.72843287 0.50023107 0.00000000 + 1 O 8.0000 -0.00000001 -0.12396208 -0.00000000 + 2 H 1.0000 -0.72843294 0.50023104 0.00000000 + 3 H 1.0000 0.72843295 0.50023104 0.00000000 Atomic Mass ----------- @@ -1785,13 +1787,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1894057107 + Effective nuclear repulsion energy (a.u.) 9.1894056802 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000778 0.0165634291 -0.0000000000 + -0.0000000778 0.0165642167 -0.0000000000 **************************************************** * * @@ -1808,13 +1810,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:47:50 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:50:00 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1864,8 +1866,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1882,42 +1884,42 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:47:55 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:50:02 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709015291E+02 -0.31933E-04 0.35723E-03 - 20 -0.1709028046E+02 -0.42888E-05 0.87262E-05 - 30 -0.1709030195E+02 -0.94248E-06 0.14765E-05 - 40 -0.1709030745E+02 -0.30836E-06 0.25146E-06 - 50 -0.1709030909E+02 -0.91922E-07 0.26029E-07 + 10 -0.1709015160E+02 -0.31750E-04 0.35638E-03 + 20 -0.1709027954E+02 -0.42213E-05 0.86155E-05 + 30 -0.1709030165E+02 -0.10464E-05 0.15027E-05 + 40 -0.1709030728E+02 -0.32181E-06 0.25715E-06 + 50 -0.1709030902E+02 -0.95217E-07 0.30236E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:51:49 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:52:06 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709030909E+02 ( -0.56968E+01/ion) - total orbital energy: -0.3919233302E+01 ( -0.97981E+00/electron) - hartree energy : 0.1687144974E+02 ( 0.42179E+01/electron) - exc-corr energy : -0.4120181823E+01 ( -0.10300E+01/electron) - ion-ion energy : 0.2455521960E+01 ( 0.81851E+00/ion) + total energy : -0.1709030902E+02 ( -0.56968E+01/ion) + total orbital energy: -0.3919221440E+01 ( -0.97981E+00/electron) + hartree energy : 0.1687146270E+02 ( 0.42179E+01/electron) + exc-corr energy : -0.4120185548E+01 ( -0.10300E+01/electron) + ion-ion energy : 0.2455521929E+01 ( 0.81851E+00/ion) - kinetic (planewave) : 0.1231156119E+02 ( 0.30779E+01/electron) - V_local (planewave) : -0.4341285274E+02 ( -0.10853E+02/electron) - V_nl (planewave) : -0.1195807411E+01 ( -0.29895E+00/electron) - V_Coul (planewave) : 0.3374289947E+02 ( 0.84357E+01/electron) - V_xc. (planewave) : -0.5365033810E+01 ( -0.13413E+01/electron) - Virial Coefficient : -0.1318337637E+01 + kinetic (planewave) : 0.1231156090E+02 ( 0.30779E+01/electron) + V_local (planewave) : -0.4341287850E+02 ( -0.10853E+02/electron) + V_nl (planewave) : -0.1195790500E+01 ( -0.29895E+00/electron) + V_Coul (planewave) : 0.3374292540E+02 ( 0.84357E+01/electron) + V_xc. (planewave) : -0.5365038739E+01 ( -0.13413E+01/electron) + Virial Coefficient : -0.1318336681E+01 orbital energies: - -0.2500979E+00 ( -6.806eV) - -0.3348792E+00 ( -9.113eV) - -0.4567921E+00 ( -12.430eV) - -0.9178476E+00 ( -24.976eV) + -0.2500961E+00 ( -6.806eV) + -0.3348766E+00 ( -9.113eV) + -0.4567911E+00 ( -12.430eV) + -0.9178469E+00 ( -24.976eV) - Total PSPW energy : -0.1709030909E+02 + Total PSPW energy : -0.1709030902E+02 === Spin Contamination === @@ -1937,23 +1939,23 @@ ionic ( -0.0000, 0.0606, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7467, -0.0000 ) au -|mu| = 0.7467 au, 1.8979 Debye +mu = ( 0.0000, 0.7466, -0.0000 ) au +|mu| = 0.7466 au, 1.8976 Debye -Translation force removed: ( 0.00000 0.01081 0.00000) +Translation force removed: ( 0.00000 0.01071 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.005165 0.000001 ) - 2 H ( -0.001794 -0.020654 -0.000003 ) - 3 H ( 0.001794 -0.020654 -0.000003 ) + 1 O ( 0.000000 0.005140 -0.000000 ) + 2 H ( -0.001797 -0.020552 0.000000 ) + 3 H ( 0.001797 -0.020552 0.000000 ) C.O.M. ( 0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.297700E-01 - |F|/nion = 0.992332E-02 - max|Fatom|= 0.207313E-01 ( 1.066eV/Angstrom) + |F| = 0.296254E-01 + |F|/nion = 0.987514E-02 + max|Fatom|= 0.206307E-01 ( 1.061eV/Angstrom) @@ -1966,44 +1968,44 @@ Translation force removed: ( 0.00000 0.01081 0.00000) == Timing == cputime in seconds - prologue : 0.479890E+01 - main loop : 0.234034E+03 - epilogue : 0.201136E+00 - total : 0.239034E+03 - cputime/step: 0.208959E+01 ( 112 evalulations, 50 linesearches) + prologue : 0.151604E+01 + main loop : 0.124676E+03 + epilogue : 0.828910E-01 + total : 0.126275E+03 + cputime/step: 0.111318E+01 ( 112 evalulations, 50 linesearches) Time spent doing total step percent - total time : 0.239034E+03 0.213423E+01 100.0 % - i/o time : 0.423219E+00 0.377874E-02 0.2 % - FFTs : 0.135650E+03 0.121116E+01 56.7 % - dot products : 0.631431E+00 0.563778E-02 0.3 % - geodesic : 0.112489E+01 0.100437E-01 0.5 % - ffm_dgemm : 0.167121E+00 0.149215E-02 0.1 % - fmf_dgemm : 0.835300E+00 0.745803E-02 0.3 % - mmm_dgemm : 0.255000E-02 0.227679E-04 0.0 % - m_diagonalize : 0.288397E-02 0.257497E-04 0.0 % - exchange correlation : 0.784652E+02 0.700582E+00 32.8 % - local pseudopotentials : 0.175990E-01 0.157134E-03 0.0 % - non-local pseudopotentials : 0.981433E+00 0.876279E-02 0.4 % - hartree potentials : 0.198823E+00 0.177521E-02 0.1 % - ion-ion interaction : 0.400000E-01 0.357143E-03 0.0 % - structure factors : 0.213385E+00 0.190522E-02 0.1 % - phase factors : 0.210000E-04 0.187500E-06 0.0 % - masking and packing : 0.130165E+02 0.116219E+00 5.4 % - queue fft : 0.194707E+02 0.173846E+00 8.1 % - queue fft (serial) : 0.928799E+01 0.829285E-01 3.9 % - queue fft (message passing): 0.960692E+01 0.857760E-01 4.0 % - non-local psp FFM : 0.490370E+00 0.437830E-02 0.2 % - non-local psp FMF : 0.230822E+00 0.206091E-02 0.1 % - non-local psp FFM A : 0.127794E+00 0.114102E-02 0.1 % - non-local psp FFM B : 0.253077E+00 0.225962E-02 0.1 % + total time : 0.126277E+03 0.112747E+01 100.0 % + i/o time : 0.214265E+00 0.191308E-02 0.2 % + FFTs : 0.913440E+02 0.815572E+00 72.3 % + dot products : 0.280814E+00 0.250727E-02 0.2 % + geodesic : 0.344072E+00 0.307207E-02 0.3 % + ffm_dgemm : 0.590001E-01 0.526787E-03 0.0 % + fmf_dgemm : 0.225466E+00 0.201309E-02 0.2 % + mmm_dgemm : 0.130300E-02 0.116339E-04 0.0 % + m_diagonalize : 0.147396E-02 0.131604E-04 0.0 % + exchange correlation : 0.266609E+02 0.238044E+00 21.1 % + local pseudopotentials : 0.669600E-02 0.597857E-04 0.0 % + non-local pseudopotentials : 0.379776E+00 0.339086E-02 0.3 % + hartree potentials : 0.107410E+00 0.959018E-03 0.1 % + ion-ion interaction : 0.140480E-01 0.125429E-03 0.0 % + structure factors : 0.783636E-01 0.699675E-03 0.1 % + phase factors : 0.100000E-04 0.892857E-07 0.0 % + masking and packing : 0.481927E+01 0.430292E-01 3.8 % + queue fft : 0.129504E+02 0.115629E+00 10.3 % + queue fft (serial) : 0.905959E+01 0.808892E-01 7.2 % + queue fft (message passing): 0.369124E+01 0.329575E-01 2.9 % + non-local psp FFM : 0.224262E+00 0.200234E-02 0.2 % + non-local psp FMF : 0.691180E-01 0.617125E-03 0.1 % + non-local psp FFM A : 0.624147E-01 0.557274E-03 0.0 % + non-local psp FFM B : 0.922250E-01 0.823437E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:51:49 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:52:07 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.09030909 -2.8D-03 0.02065 0.00992 0.08905 0.15603 1873.9 +@ 1 -17.09030902 -2.8D-03 0.02055 0.00988 0.08905 0.15603 985.7 **************************************************** @@ -2021,13 +2023,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:51:49 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:52:07 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2077,8 +2079,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2095,45 +2097,45 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:51:54 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:52:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708833009E+02 -0.31931E-03 0.20284E-01 - 20 -0.1708973838E+02 -0.66322E-04 0.72924E-04 - 30 -0.1709002816E+02 -0.13697E-04 0.12689E-04 - 40 -0.1709009463E+02 -0.35445E-05 0.13662E-05 - 50 -0.1709011093E+02 -0.90419E-06 0.41081E-06 - 60 -0.1709011812E+02 -0.52321E-06 0.62139E-07 - 70 -0.1709012034E+02 -0.15508E-06 0.15094E-07 - 80 -0.1709012102E+02 -0.91639E-07 0.62338E-08 + 10 -0.1708832983E+02 -0.31100E-03 0.20188E-01 + 20 -0.1708975691E+02 -0.67778E-04 0.76012E-04 + 30 -0.1709003439E+02 -0.11691E-04 0.11531E-04 + 40 -0.1709009927E+02 -0.29492E-05 0.13179E-05 + 50 -0.1709011474E+02 -0.81980E-06 0.45435E-06 + 60 -0.1709012167E+02 -0.51691E-06 0.58899E-07 + 70 -0.1709012411E+02 -0.13246E-06 0.11884E-07 + 80 -0.1709012470E+02 -0.97490E-07 0.47132E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:57:49 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:55:16 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709012102E+02 ( -0.56967E+01/ion) - total orbital energy: -0.3937220647E+01 ( -0.98431E+00/electron) - hartree energy : 0.1697772186E+02 ( 0.42444E+01/electron) - exc-corr energy : -0.4136915644E+01 ( -0.10342E+01/electron) - ion-ion energy : 0.2574023564E+01 ( 0.85801E+00/ion) + total energy : -0.1709012470E+02 ( -0.56967E+01/ion) + total orbital energy: -0.3937080883E+01 ( -0.98427E+00/electron) + hartree energy : 0.1697743461E+02 ( 0.42444E+01/electron) + exc-corr energy : -0.4136868614E+01 ( -0.10342E+01/electron) + ion-ion energy : 0.2573608489E+01 ( 0.85787E+00/ion) - kinetic (planewave) : 0.1240441659E+02 ( 0.31011E+01/electron) - V_local (planewave) : -0.4367016148E+02 ( -0.10918E+02/electron) - V_nl (planewave) : -0.1239205905E+01 ( -0.30980E+00/electron) - V_Coul (planewave) : 0.3395544371E+02 ( 0.84889E+01/electron) - V_xc. (planewave) : -0.5387713564E+01 ( -0.13469E+01/electron) - Virial Coefficient : -0.1317404742E+01 + kinetic (planewave) : 0.1240418510E+02 ( 0.31010E+01/electron) + V_local (planewave) : -0.4366937618E+02 ( -0.10917E+02/electron) + V_nl (planewave) : -0.1239108098E+01 ( -0.30978E+00/electron) + V_Coul (planewave) : 0.3395486921E+02 ( 0.84887E+01/electron) + V_xc. (planewave) : -0.5387650917E+01 ( -0.13469E+01/electron) + Virial Coefficient : -0.1317399398E+01 orbital energies: - -0.2499208E+00 ( -6.801eV) - -0.3207029E+00 ( -8.727eV) - -0.4778002E+00 ( -13.002eV) - -0.9201864E+00 ( -25.040eV) + -0.2499102E+00 ( -6.800eV) + -0.3207165E+00 ( -8.727eV) + -0.4777470E+00 ( -13.000eV) + -0.9201668E+00 ( -25.039eV) - Total PSPW energy : -0.1709012102E+02 + Total PSPW energy : -0.1709012470E+02 === Spin Contamination === @@ -2145,16 +2147,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, 0.0207, -0.0000 ) -spin down ( 0.0000, 0.0207, -0.0000 ) - total ( 0.0000, 0.0207, -0.0000 ) -ionic ( 0.0000, 0.1089, 0.0000 ) +spin up ( 0.0000, 0.0206, 0.0000 ) +spin down ( 0.0000, 0.0206, 0.0000 ) + total ( 0.0000, 0.0206, 0.0000 ) +ionic ( 0.0000, 0.1088, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7060, 0.0000 ) au -|mu| = 0.7060 au, 1.7943 Debye +mu = ( -0.0000, 0.7060, -0.0000 ) au +|mu| = 0.7060 au, 1.7945 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -2165,43 +2167,43 @@ mu = ( -0.0000, 0.7060, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.474007E+01 - main loop : 0.355403E+03 - epilogue : 0.236758E+00 - total : 0.360380E+03 - cputime/step: 0.210298E+01 ( 169 evalulations, 76 linesearches) + prologue : 0.155984E+01 + main loop : 0.187701E+03 + epilogue : 0.870000E-01 + total : 0.189348E+03 + cputime/step: 0.112396E+01 ( 167 evalulations, 75 linesearches) Time spent doing total step percent - total time : 0.360381E+03 0.213243E+01 100.0 % - i/o time : 0.449327E+00 0.265874E-02 0.1 % - FFTs : 0.206748E+03 0.122336E+01 57.4 % - dot products : 0.953752E+00 0.564350E-02 0.3 % - geodesic : 0.171009E+01 0.101189E-01 0.5 % - ffm_dgemm : 0.252798E+00 0.149585E-02 0.1 % - fmf_dgemm : 0.127104E+01 0.752093E-02 0.4 % - mmm_dgemm : 0.389500E-02 0.230473E-04 0.0 % - m_diagonalize : 0.436296E-02 0.258163E-04 0.0 % - exchange correlation : 0.118506E+03 0.701222E+00 32.9 % - local pseudopotentials : 0.749200E-02 0.443314E-04 0.0 % - non-local pseudopotentials : 0.148712E+01 0.879951E-02 0.4 % - hartree potentials : 0.297303E+00 0.175919E-02 0.1 % - ion-ion interaction : 0.444120E-01 0.262793E-03 0.0 % - structure factors : 0.319785E+00 0.189222E-02 0.1 % - phase factors : 0.200000E-04 0.118343E-06 0.0 % - masking and packing : 0.197942E+02 0.117125E+00 5.5 % - queue fft : 0.296447E+02 0.175412E+00 8.2 % - queue fft (serial) : 0.142068E+02 0.840641E-01 3.9 % - queue fft (message passing): 0.145723E+02 0.862267E-01 4.0 % - non-local psp FFM : 0.767936E+00 0.454400E-02 0.2 % - non-local psp FMF : 0.347460E+00 0.205598E-02 0.1 % - non-local psp FFM A : 0.197049E+00 0.116597E-02 0.1 % - non-local psp FFM B : 0.387936E+00 0.229548E-02 0.1 % + total time : 0.189350E+03 0.113383E+01 100.0 % + i/o time : 0.191482E+00 0.114660E-02 0.1 % + FFTs : 0.137060E+03 0.820718E+00 72.4 % + dot products : 0.423541E+00 0.253618E-02 0.2 % + geodesic : 0.528830E+00 0.316665E-02 0.3 % + ffm_dgemm : 0.928932E-01 0.556247E-03 0.0 % + fmf_dgemm : 0.342950E+00 0.205359E-02 0.2 % + mmm_dgemm : 0.213400E-02 0.127784E-04 0.0 % + m_diagonalize : 0.241094E-02 0.144368E-04 0.0 % + exchange correlation : 0.399765E+02 0.239380E+00 21.1 % + local pseudopotentials : 0.272800E-02 0.163353E-04 0.0 % + non-local pseudopotentials : 0.559124E+00 0.334805E-02 0.3 % + hartree potentials : 0.156347E+00 0.936210E-03 0.1 % + ion-ion interaction : 0.172740E-01 0.103437E-03 0.0 % + structure factors : 0.110983E+00 0.664572E-03 0.1 % + phase factors : 0.120000E-04 0.718563E-07 0.0 % + masking and packing : 0.771919E+01 0.462227E-01 4.1 % + queue fft : 0.197616E+02 0.118333E+00 10.4 % + queue fft (serial) : 0.138504E+02 0.829367E-01 7.3 % + queue fft (message passing): 0.561964E+01 0.336505E-01 3.0 % + non-local psp FFM : 0.328520E+00 0.196719E-02 0.2 % + non-local psp FMF : 0.106117E+00 0.635431E-03 0.1 % + non-local psp FFM A : 0.895166E-01 0.536028E-03 0.0 % + non-local psp FFM B : 0.137404E+00 0.822779E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:57:50 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:55:16 2022 <<< Line search: - step= 1.00 grad=-2.2D-03 hess= 2.4D-03 energy= -17.090121 mode=bracket - new step= 0.46 predicted energy= -17.090807 + step= 1.00 grad=-2.2D-03 hess= 2.3D-03 energy= -17.090125 mode=bracket + new step= 0.46 predicted energy= -17.090805 -------- Step 2 @@ -2215,9 +2217,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.10515617 0.00000000 - 2 H 1.0000 -0.74005467 0.49082808 -0.00000000 - 3 H 1.0000 0.74005467 0.49082808 -0.00000000 + 1 O 8.0000 -0.00000000 -0.10517598 -0.00000000 + 2 H 1.0000 -0.74005643 0.49083799 0.00000000 + 3 H 1.0000 0.74005643 0.49083799 0.00000000 Atomic Mass ----------- @@ -2226,13 +2228,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2681181692 + Effective nuclear repulsion energy (a.u.) 9.2679296601 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000367 0.2653304553 0.0000000000 + -0.0000000371 0.2650683239 0.0000000000 **************************************************** * * @@ -2249,13 +2251,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:57:50 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:55:16 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2305,8 +2307,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2323,45 +2325,44 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:57:56 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:55:18 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708970193E+02 -0.16259E-03 0.57292E-02 - 20 -0.1709051071E+02 -0.27164E-04 0.54037E-04 - 30 -0.1709063736E+02 -0.85915E-05 0.38584E-05 - 40 -0.1709067892E+02 -0.19817E-05 0.19323E-05 - 50 -0.1709069065E+02 -0.67325E-06 0.21644E-06 - 60 -0.1709069455E+02 -0.24790E-06 0.39048E-07 - 70 -0.1709069615E+02 -0.10007E-06 0.23901E-07 - 80 -0.1709069624E+02 -0.90235E-07 0.15698E-09 + 10 -0.1708970525E+02 -0.16978E-03 0.56851E-02 + 20 -0.1709051552E+02 -0.28786E-04 0.53807E-04 + 30 -0.1709064779E+02 -0.71952E-05 0.53780E-05 + 40 -0.1709068303E+02 -0.16898E-05 0.18992E-05 + 50 -0.1709069266E+02 -0.51538E-06 0.12533E-06 + 60 -0.1709069566E+02 -0.18927E-06 0.29870E-07 + 70 -0.1709069655E+02 -0.87112E-07 0.94461E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:03:50 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:58:05 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709069624E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3929923255E+01 ( -0.98248E+00/electron) - hartree energy : 0.1692142831E+02 ( 0.42304E+01/electron) - exc-corr energy : -0.4128099767E+01 ( -0.10320E+01/electron) - ion-ion energy : 0.2513007463E+01 ( 0.83767E+00/ion) + total energy : -0.1709069655E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3929862411E+01 ( -0.98247E+00/electron) + hartree energy : 0.1692134517E+02 ( 0.42303E+01/electron) + exc-corr energy : -0.4128092333E+01 ( -0.10320E+01/electron) + ion-ion energy : 0.2512866301E+01 ( 0.83762E+00/ion) - kinetic (planewave) : 0.1235469470E+02 ( 0.30887E+01/electron) - V_local (planewave) : -0.4353619143E+02 ( -0.10884E+02/electron) - V_nl (planewave) : -0.1215535508E+01 ( -0.30388E+00/electron) - V_Coul (planewave) : 0.3384285661E+02 ( 0.84607E+01/electron) - V_xc. (planewave) : -0.5375747624E+01 ( -0.13439E+01/electron) - Virial Coefficient : -0.1318091491E+01 + kinetic (planewave) : 0.1235467944E+02 ( 0.30887E+01/electron) + V_local (planewave) : -0.4353595758E+02 ( -0.10884E+02/electron) + V_nl (planewave) : -0.1215537552E+01 ( -0.30388E+00/electron) + V_Coul (planewave) : 0.3384269035E+02 ( 0.84607E+01/electron) + V_xc. (planewave) : -0.5375737068E+01 ( -0.13439E+01/electron) + Virial Coefficient : -0.1318086959E+01 orbital energies: - -0.2500980E+00 ( -6.806eV) - -0.3285178E+00 ( -8.939eV) - -0.4667479E+00 ( -12.701eV) - -0.9195979E+00 ( -25.024eV) + -0.2500938E+00 ( -6.805eV) + -0.3285212E+00 ( -8.940eV) + -0.4667313E+00 ( -12.701eV) + -0.9195849E+00 ( -25.023eV) - Total PSPW energy : -0.1709069624E+02 + Total PSPW energy : -0.1709069655E+02 === Spin Contamination === @@ -2373,31 +2374,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, -0.0083, 0.0000 ) -spin down ( -0.0000, -0.0083, 0.0000 ) - total ( -0.0000, -0.0083, 0.0000 ) +spin up ( -0.0000, -0.0083, -0.0000 ) +spin down ( -0.0000, -0.0083, -0.0000 ) + total ( -0.0000, -0.0083, -0.0000 ) ionic ( -0.0000, 0.0828, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7288, -0.0000 ) au -|mu| = 0.7288 au, 1.8523 Debye +mu = ( -0.0000, 0.7289, 0.0000 ) au +|mu| = 0.7289 au, 1.8525 Debye -Translation force removed: ( 0.00000 -0.00790 -0.00001) +Translation force removed: ( 0.00000 -0.00772 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 -0.001249 -0.000002 ) - 2 H ( -0.002468 0.004993 0.000007 ) - 3 H ( 0.002468 0.004993 0.000007 ) - C.O.M. ( -0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 -0.001200 -0.000001 ) + 2 H ( -0.002456 0.004799 0.000005 ) + 3 H ( 0.002456 0.004799 0.000005 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.797441E-02 - |F|/nion = 0.265814E-02 - max|Fatom|= 0.556923E-02 ( 0.286eV/Angstrom) + |F| = 0.771838E-02 + |F|/nion = 0.257279E-02 + max|Fatom|= 0.539134E-02 ( 0.277eV/Angstrom) @@ -2410,44 +2411,44 @@ Translation force removed: ( 0.00000 -0.00790 -0.00001) == Timing == cputime in seconds - prologue : 0.608180E+01 - main loop : 0.354292E+03 - epilogue : 0.210741E+00 - total : 0.360585E+03 - cputime/step: 0.222825E+01 ( 159 evalulations, 71 linesearches) + prologue : 0.162899E+01 + main loop : 0.167224E+03 + epilogue : 0.993590E-01 + total : 0.168953E+03 + cputime/step: 0.112231E+01 ( 149 evalulations, 67 linesearches) Time spent doing total step percent - total time : 0.360585E+03 0.226783E+01 100.0 % - i/o time : 0.528797E+00 0.332577E-02 0.1 % - FFTs : 0.207192E+03 0.130310E+01 57.5 % - dot products : 0.101378E+01 0.637595E-02 0.3 % - geodesic : 0.168553E+01 0.106008E-01 0.5 % - ffm_dgemm : 0.266941E+00 0.167887E-02 0.1 % - fmf_dgemm : 0.123526E+01 0.776895E-02 0.3 % - mmm_dgemm : 0.392600E-02 0.246918E-04 0.0 % - m_diagonalize : 0.427797E-02 0.269055E-04 0.0 % - exchange correlation : 0.118311E+03 0.744094E+00 32.8 % - local pseudopotentials : 0.182120E-01 0.114541E-03 0.0 % - non-local pseudopotentials : 0.150538E+01 0.946779E-02 0.4 % - hartree potentials : 0.291743E+00 0.183486E-02 0.1 % - ion-ion interaction : 0.599870E-01 0.377277E-03 0.0 % - structure factors : 0.324934E+00 0.204361E-02 0.1 % - phase factors : 0.240000E-04 0.150943E-06 0.0 % - masking and packing : 0.197883E+02 0.124455E+00 5.5 % - queue fft : 0.294432E+02 0.185178E+00 8.2 % - queue fft (serial) : 0.142670E+02 0.897295E-01 4.0 % - queue fft (message passing): 0.143589E+02 0.903076E-01 4.0 % - non-local psp FFM : 0.792717E+00 0.498564E-02 0.2 % - non-local psp FMF : 0.332328E+00 0.209011E-02 0.1 % - non-local psp FFM A : 0.186504E+00 0.117298E-02 0.1 % - non-local psp FFM B : 0.378991E+00 0.238359E-02 0.1 % + total time : 0.168954E+03 0.113392E+01 100.0 % + i/o time : 0.247069E+00 0.165818E-02 0.1 % + FFTs : 0.122605E+03 0.822854E+00 72.6 % + dot products : 0.366228E+00 0.245790E-02 0.2 % + geodesic : 0.453275E+00 0.304211E-02 0.3 % + ffm_dgemm : 0.778452E-01 0.522451E-03 0.0 % + fmf_dgemm : 0.293861E+00 0.197222E-02 0.2 % + mmm_dgemm : 0.184400E-02 0.123758E-04 0.0 % + m_diagonalize : 0.193494E-02 0.129862E-04 0.0 % + exchange correlation : 0.360851E+02 0.242182E+00 21.4 % + local pseudopotentials : 0.717000E-02 0.481208E-04 0.0 % + non-local pseudopotentials : 0.496162E+00 0.332995E-02 0.3 % + hartree potentials : 0.137668E+00 0.923946E-03 0.1 % + ion-ion interaction : 0.206280E-01 0.138443E-03 0.0 % + structure factors : 0.103146E+00 0.692258E-03 0.1 % + phase factors : 0.170000E-04 0.114094E-06 0.0 % + masking and packing : 0.652066E+01 0.437628E-01 3.9 % + queue fft : 0.173554E+02 0.116479E+00 10.3 % + queue fft (serial) : 0.122498E+02 0.822132E-01 7.3 % + queue fft (message passing): 0.485073E+01 0.325552E-01 2.9 % + non-local psp FFM : 0.288498E+00 0.193623E-02 0.2 % + non-local psp FMF : 0.922270E-01 0.618973E-03 0.1 % + non-local psp FFM A : 0.795376E-01 0.533810E-03 0.0 % + non-local psp FFM B : 0.122332E+00 0.821020E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:03:50 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:58:05 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.09069624 -3.9D-04 0.00499 0.00266 0.01782 0.03554 2594.9 +@ 2 -17.09069655 -3.9D-04 0.00480 0.00257 0.01781 0.03550 1344.0 **************************************************** @@ -2465,13 +2466,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:03:50 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:58:05 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2521,8 +2522,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2539,41 +2540,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:03:55 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:58:06 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709069530E+02 -0.57774E-05 0.53989E-04 - 20 -0.1709071506E+02 -0.77412E-06 0.12982E-05 - 30 -0.1709071875E+02 -0.17797E-06 0.14240E-06 - 40 -0.1709071938E+02 -0.94440E-07 0.11853E-07 + 10 -0.1709069834E+02 -0.50160E-05 0.52423E-04 + 20 -0.1709071556E+02 -0.66616E-06 0.10700E-05 + 30 -0.1709071876E+02 -0.14509E-06 0.11041E-06 + 40 -0.1709071922E+02 -0.97176E-07 0.66362E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:06:44 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:59:35 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709071938E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3920989698E+01 ( -0.98025E+00/electron) - hartree energy : 0.1689671237E+02 ( 0.42242E+01/electron) - exc-corr energy : -0.4123979941E+01 ( -0.10310E+01/electron) - ion-ion energy : 0.2480686655E+01 ( 0.82690E+00/ion) + total energy : -0.1709071922E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3921058183E+01 ( -0.98026E+00/electron) + hartree energy : 0.1689695259E+02 ( 0.42242E+01/electron) + exc-corr energy : -0.4124019694E+01 ( -0.10310E+01/electron) + ion-ion energy : 0.2480983217E+01 ( 0.82699E+00/ion) - kinetic (planewave) : 0.1233748765E+02 ( 0.30844E+01/electron) - V_local (planewave) : -0.4347209056E+02 ( -0.10868E+02/electron) - V_nl (planewave) : -0.1209535561E+01 ( -0.30238E+00/electron) - V_Coul (planewave) : 0.3379342474E+02 ( 0.84484E+01/electron) - V_xc. (planewave) : -0.5370275970E+01 ( -0.13426E+01/electron) - Virial Coefficient : -0.1317811033E+01 + kinetic (planewave) : 0.1233773203E+02 ( 0.30844E+01/electron) + V_local (planewave) : -0.4347270848E+02 ( -0.10868E+02/electron) + V_nl (planewave) : -0.1209658888E+01 ( -0.30241E+00/electron) + V_Coul (planewave) : 0.3379390519E+02 ( 0.84485E+01/electron) + V_xc. (planewave) : -0.5370328038E+01 ( -0.13426E+01/electron) + Virial Coefficient : -0.1317810289E+01 orbital energies: - -0.2496459E+00 ( -6.793eV) - -0.3280818E+00 ( -8.928eV) - -0.4651554E+00 ( -12.658eV) - -0.9176118E+00 ( -24.970eV) + -0.2496500E+00 ( -6.793eV) + -0.3280453E+00 ( -8.927eV) + -0.4652113E+00 ( -12.659eV) + -0.9176225E+00 ( -24.970eV) - Total PSPW energy : -0.1709071938E+02 + Total PSPW energy : -0.1709071922E+02 === Spin Contamination === @@ -2585,16 +2586,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0105, 0.0000 ) -spin down ( 0.0000, -0.0105, 0.0000 ) - total ( 0.0000, -0.0105, 0.0000 ) -ionic ( 0.0000, 0.0808, 0.0000 ) +spin up ( 0.0000, -0.0104, -0.0000 ) +spin down ( 0.0000, -0.0104, -0.0000 ) + total ( 0.0000, -0.0104, -0.0000 ) +ionic ( 0.0000, 0.0809, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7303, -0.0000 ) au -|mu| = 0.7303 au, 1.8561 Debye +mu = ( -0.0000, 0.7304, 0.0000 ) au +|mu| = 0.7304 au, 1.8563 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -2605,43 +2606,43 @@ mu = ( -0.0000, 0.7303, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.477702E+01 - main loop : 0.168810E+03 - epilogue : 0.197451E+00 - total : 0.173785E+03 - cputime/step: 0.208408E+01 ( 81 evalulations, 35 linesearches) + prologue : 0.150380E+01 + main loop : 0.888560E+02 + epilogue : 0.838200E-01 + total : 0.904437E+02 + cputime/step: 0.112476E+01 ( 79 evalulations, 34 linesearches) Time spent doing total step percent - total time : 0.173786E+03 0.214550E+01 100.0 % - i/o time : 0.429746E+00 0.530551E-02 0.2 % - FFTs : 0.980569E+02 0.121058E+01 56.4 % - dot products : 0.439300E+00 0.542346E-02 0.3 % - geodesic : 0.798299E+00 0.985554E-02 0.5 % - ffm_dgemm : 0.115395E+00 0.142463E-02 0.1 % - fmf_dgemm : 0.595303E+00 0.734942E-02 0.3 % - mmm_dgemm : 0.187800E-02 0.231852E-04 0.0 % - m_diagonalize : 0.192098E-02 0.237158E-04 0.0 % - exchange correlation : 0.563567E+02 0.695762E+00 32.4 % - local pseudopotentials : 0.745700E-02 0.920617E-04 0.0 % - non-local pseudopotentials : 0.694646E+00 0.857588E-02 0.4 % - hartree potentials : 0.142992E+00 0.176533E-02 0.1 % - ion-ion interaction : 0.220660E-01 0.272420E-03 0.0 % - structure factors : 0.150048E+00 0.185244E-02 0.1 % - phase factors : 0.190000E-04 0.234568E-06 0.0 % - masking and packing : 0.944633E+01 0.116621E+00 5.4 % - queue fft : 0.140451E+02 0.173397E+00 8.1 % - queue fft (serial) : 0.670270E+01 0.827494E-01 3.9 % - queue fft (message passing): 0.692464E+01 0.854894E-01 4.0 % - non-local psp FFM : 0.352327E+00 0.434972E-02 0.2 % - non-local psp FMF : 0.165951E+00 0.204878E-02 0.1 % - non-local psp FFM A : 0.922269E-01 0.113860E-02 0.1 % - non-local psp FFM B : 0.181500E+00 0.224074E-02 0.1 % + total time : 0.904456E+02 0.114488E+01 100.0 % + i/o time : 0.220781E+00 0.279470E-02 0.2 % + FFTs : 0.648133E+02 0.820422E+00 71.7 % + dot products : 0.199841E+00 0.252964E-02 0.2 % + geodesic : 0.250802E+00 0.317471E-02 0.3 % + ffm_dgemm : 0.404291E-01 0.511761E-03 0.0 % + fmf_dgemm : 0.168980E+00 0.213898E-02 0.2 % + mmm_dgemm : 0.981999E-03 0.124304E-04 0.0 % + m_diagonalize : 0.989971E-03 0.125313E-04 0.0 % + exchange correlation : 0.190024E+02 0.240536E+00 21.0 % + local pseudopotentials : 0.253700E-02 0.321139E-04 0.0 % + non-local pseudopotentials : 0.269809E+00 0.341530E-02 0.3 % + hartree potentials : 0.728070E-01 0.921608E-03 0.1 % + ion-ion interaction : 0.807300E-02 0.102190E-03 0.0 % + structure factors : 0.542677E-01 0.686933E-03 0.1 % + phase factors : 0.120000E-04 0.151899E-06 0.0 % + masking and packing : 0.369176E+01 0.467311E-01 4.1 % + queue fft : 0.931637E+01 0.117929E+00 10.3 % + queue fft (serial) : 0.648707E+01 0.821148E-01 7.2 % + queue fft (message passing): 0.268653E+01 0.340068E-01 3.0 % + non-local psp FFM : 0.159192E+00 0.201509E-02 0.2 % + non-local psp FMF : 0.503860E-01 0.637797E-03 0.1 % + non-local psp FFM A : 0.427828E-01 0.541554E-03 0.0 % + non-local psp FFM B : 0.675100E-01 0.854557E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:06:44 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:59:35 2022 <<< Line search: - step= 1.00 grad=-5.3D-05 hess= 3.0D-05 energy= -17.090719 mode=downhill - new step= 0.88 predicted energy= -17.090720 + step= 1.00 grad=-5.2D-05 hess= 2.9D-05 energy= -17.090719 mode=downhill + new step= 0.89 predicted energy= -17.090720 -------- Step 3 @@ -2655,9 +2656,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.10667453 0.00000000 - 2 H 1.0000 -0.74318820 0.49158726 0.00000000 - 3 H 1.0000 0.74318820 0.49158726 -0.00000000 + 1 O 8.0000 0.00000000 -0.10660468 0.00000000 + 2 H 1.0000 -0.74327094 0.49155234 -0.00000000 + 3 H 1.0000 0.74327094 0.49155234 0.00000000 Atomic Mass ----------- @@ -2666,13 +2667,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2304752994 + Effective nuclear repulsion energy (a.u.) 9.2304472193 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000347 0.2452454550 0.0000000000 + 0.0000000402 0.2461694521 0.0000000000 **************************************************** * * @@ -2689,13 +2690,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:06:44 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:59:35 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2745,8 +2746,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2763,39 +2764,39 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:06:49 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:59:37 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072012E+02 -0.13841E-06 0.83601E-06 - 20 -0.1709072022E+02 -0.94573E-07 0.13392E-08 + 10 -0.1709071992E+02 -0.10476E-06 0.64511E-06 + 20 -0.1709072001E+02 -0.88613E-07 0.14876E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:07:47 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:00:06 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072022E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922861413E+01 ( -0.98072E+00/electron) - hartree energy : 0.1689876285E+02 ( 0.42247E+01/electron) - exc-corr energy : -0.4124330173E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2484499142E+01 ( 0.82817E+00/ion) + total energy : -0.1709072001E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922780988E+01 ( -0.98070E+00/electron) + hartree energy : 0.1689881599E+02 ( 0.42247E+01/electron) + exc-corr energy : -0.4124340197E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2484468653E+01 ( 0.82816E+00/ion) - kinetic (planewave) : 0.1233901381E+02 ( 0.30848E+01/electron) - V_local (planewave) : -0.4347854149E+02 ( -0.10870E+02/electron) - V_nl (planewave) : -0.1210124355E+01 ( -0.30253E+00/electron) - V_Coul (planewave) : 0.3379752570E+02 ( 0.84494E+01/electron) - V_xc. (planewave) : -0.5370735079E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317923415E+01 + kinetic (planewave) : 0.1233910287E+02 ( 0.30848E+01/electron) + V_local (planewave) : -0.4347858888E+02 ( -0.10870E+02/electron) + V_nl (planewave) : -0.1210178439E+01 ( -0.30254E+00/electron) + V_Coul (planewave) : 0.3379763198E+02 ( 0.84494E+01/electron) + V_xc. (planewave) : -0.5370748510E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317914603E+01 orbital energies: - -0.2497961E+00 ( -6.797eV) - -0.3281972E+00 ( -8.931eV) - -0.4654500E+00 ( -12.666eV) - -0.9179874E+00 ( -24.980eV) + -0.2497891E+00 ( -6.797eV) + -0.3281575E+00 ( -8.930eV) + -0.4654754E+00 ( -12.666eV) + -0.9179685E+00 ( -24.979eV) - Total PSPW energy : -0.1709072022E+02 + Total PSPW energy : -0.1709072001E+02 === Spin Contamination === @@ -2807,31 +2808,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0103, 0.0000 ) -spin down ( 0.0000, -0.0103, 0.0000 ) - total ( 0.0000, -0.0103, 0.0000 ) +spin up ( 0.0000, -0.0102, -0.0000 ) +spin down ( 0.0000, -0.0102, -0.0000 ) + total ( 0.0000, -0.0102, -0.0000 ) ionic ( 0.0000, 0.0811, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7307, -0.0000 ) au +mu = ( -0.0000, 0.7307, 0.0000 ) au |mu| = 0.7307 au, 1.8572 Debye -Translation force removed: ( -0.00000 -0.00578 -0.00000) +Translation force removed: ( -0.00000 -0.00584 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000241 -0.000000 ) - 2 H ( 0.000198 0.000964 0.000001 ) - 3 H ( -0.000198 0.000964 0.000001 ) - C.O.M. ( 0.000000 -0.000000 0.000000 ) + 1 O ( -0.000000 -0.000259 0.000000 ) + 2 H ( 0.000240 0.001035 -0.000000 ) + 3 H ( -0.000240 0.001035 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.141299E-02 - |F|/nion = 0.470997E-03 - max|Fatom|= 0.984478E-03 ( 0.051eV/Angstrom) + |F| = 0.152519E-02 + |F|/nion = 0.508395E-03 + max|Fatom|= 0.106282E-02 ( 0.055eV/Angstrom) @@ -2844,44 +2845,44 @@ Translation force removed: ( -0.00000 -0.00578 -0.00000) == Timing == cputime in seconds - prologue : 0.472802E+01 - main loop : 0.585487E+02 - epilogue : 0.195426E+00 - total : 0.634721E+02 - cputime/step: 0.209102E+01 ( 28 evalulations, 11 linesearches) + prologue : 0.145277E+01 + main loop : 0.289638E+02 + epilogue : 0.118168E+00 + total : 0.305348E+02 + cputime/step: 0.103442E+01 ( 28 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.634728E+02 0.226688E+01 100.0 % - i/o time : 0.422419E+00 0.150864E-01 0.7 % - FFTs : 0.339386E+02 0.121209E+01 53.5 % - dot products : 0.163566E+00 0.584163E-02 0.3 % - geodesic : 0.259357E+00 0.926275E-02 0.4 % - ffm_dgemm : 0.384270E-01 0.137239E-02 0.1 % - fmf_dgemm : 0.193721E+00 0.691860E-02 0.3 % - mmm_dgemm : 0.604000E-03 0.215714E-04 0.0 % - m_diagonalize : 0.681995E-03 0.243570E-04 0.0 % - exchange correlation : 0.196029E+02 0.700104E+00 30.9 % - local pseudopotentials : 0.173490E-01 0.619607E-03 0.0 % - non-local pseudopotentials : 0.257280E+00 0.918857E-02 0.4 % - hartree potentials : 0.512560E-01 0.183057E-02 0.1 % - ion-ion interaction : 0.224540E-01 0.801929E-03 0.0 % - structure factors : 0.628939E-01 0.224621E-02 0.1 % - phase factors : 0.210000E-04 0.750000E-06 0.0 % - masking and packing : 0.329842E+01 0.117801E+00 5.2 % - queue fft : 0.484470E+01 0.173025E+00 7.6 % - queue fft (serial) : 0.230852E+01 0.824471E-01 3.6 % - queue fft (message passing): 0.239274E+01 0.854549E-01 3.8 % - non-local psp FFM : 0.122926E+00 0.439022E-02 0.2 % - non-local psp FMF : 0.568380E-01 0.202993E-02 0.1 % - non-local psp FFM A : 0.322100E-01 0.115036E-02 0.1 % - non-local psp FFM B : 0.637580E-01 0.227707E-02 0.1 % + total time : 0.305365E+02 0.109059E+01 100.0 % + i/o time : 0.220125E+00 0.786161E-02 0.7 % + FFTs : 0.212802E+02 0.760008E+00 69.7 % + dot products : 0.630007E-01 0.225002E-02 0.2 % + geodesic : 0.658100E-01 0.235036E-02 0.2 % + ffm_dgemm : 0.107820E-01 0.385072E-03 0.0 % + fmf_dgemm : 0.446619E-01 0.159507E-02 0.1 % + mmm_dgemm : 0.269000E-03 0.960714E-05 0.0 % + m_diagonalize : 0.312990E-03 0.111782E-04 0.0 % + exchange correlation : 0.624568E+01 0.223060E+00 20.5 % + local pseudopotentials : 0.848100E-02 0.302893E-03 0.0 % + non-local pseudopotentials : 0.874830E-01 0.312439E-02 0.3 % + hartree potentials : 0.231830E-01 0.827964E-03 0.1 % + ion-ion interaction : 0.105380E-01 0.376357E-03 0.0 % + structure factors : 0.230899E-01 0.824639E-03 0.1 % + phase factors : 0.800000E-05 0.285714E-06 0.0 % + masking and packing : 0.103109E+01 0.368246E-01 3.4 % + queue fft : 0.307330E+01 0.109761E+00 10.1 % + queue fft (serial) : 0.220972E+01 0.789186E-01 7.2 % + queue fft (message passing): 0.820726E+00 0.293116E-01 2.7 % + non-local psp FFM : 0.475660E-01 0.169879E-02 0.2 % + non-local psp FMF : 0.140210E-01 0.500750E-03 0.0 % + non-local psp FFM A : 0.131419E-01 0.469354E-03 0.0 % + non-local psp FFM B : 0.204270E-01 0.729536E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:07:48 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:00:06 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.09072022 -2.4D-05 0.00096 0.00047 0.00303 0.00592 2832.2 +@ 3 -17.09072001 -2.3D-05 0.00104 0.00051 0.00307 0.00607 1465.0 **************************************************** @@ -2899,13 +2900,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:07:48 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:00:06 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2955,8 +2956,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2973,40 +2974,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:07:52 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:00:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709071870E+02 -0.10733E-05 0.11507E-04 - 20 -0.1709072194E+02 -0.11821E-06 0.19409E-06 - 30 -0.1709072204E+02 -0.97482E-07 0.83971E-09 + 10 -0.1709071782E+02 -0.13651E-05 0.14139E-04 + 20 -0.1709072179E+02 -0.14333E-06 0.23929E-06 + 30 -0.1709072200E+02 -0.95936E-07 0.34498E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:09:38 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:01:06 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072204E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922171810E+01 ( -0.98054E+00/electron) - hartree energy : 0.1689776720E+02 ( 0.42244E+01/electron) - exc-corr energy : -0.4124287157E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2482860585E+01 ( 0.82762E+00/ion) + total energy : -0.1709072200E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922066131E+01 ( -0.98052E+00/electron) + hartree energy : 0.1689757126E+02 ( 0.42244E+01/electron) + exc-corr energy : -0.4124256712E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2482568583E+01 ( 0.82752E+00/ion) - kinetic (planewave) : 0.1233816821E+02 ( 0.30845E+01/electron) - V_local (planewave) : -0.4347593664E+02 ( -0.10869E+02/electron) - V_nl (planewave) : -0.1209294233E+01 ( -0.30232E+00/electron) - V_Coul (planewave) : 0.3379553439E+02 ( 0.84489E+01/electron) - V_xc. (planewave) : -0.5370643544E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317889312E+01 + kinetic (planewave) : 0.1233802278E+02 ( 0.30845E+01/electron) + V_local (planewave) : -0.4347540372E+02 ( -0.10869E+02/electron) + V_nl (planewave) : -0.1209224189E+01 ( -0.30231E+00/electron) + V_Coul (planewave) : 0.3379514252E+02 ( 0.84488E+01/electron) + V_xc. (planewave) : -0.5370603515E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317884494E+01 orbital energies: - -0.2497637E+00 ( -6.796eV) - -0.3285718E+00 ( -8.941eV) - -0.4648859E+00 ( -12.650eV) - -0.9178646E+00 ( -24.977eV) + -0.2497548E+00 ( -6.796eV) + -0.3285741E+00 ( -8.941eV) + -0.4648580E+00 ( -12.650eV) + -0.9178462E+00 ( -24.976eV) - Total PSPW energy : -0.1709072204E+02 + Total PSPW energy : -0.1709072200E+02 === Spin Contamination === @@ -3018,16 +3019,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, -0.0113, 0.0000 ) -spin down ( -0.0000, -0.0113, 0.0000 ) - total ( -0.0000, -0.0113, 0.0000 ) -ionic ( -0.0000, 0.0799, 0.0000 ) +spin up ( -0.0000, -0.0114, -0.0000 ) +spin down ( -0.0000, -0.0114, -0.0000 ) + total ( -0.0000, -0.0114, -0.0000 ) +ionic ( -0.0000, 0.0798, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7294, -0.0000 ) au -|mu| = 0.7294 au, 1.8537 Debye +mu = ( -0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -3038,43 +3039,43 @@ mu = ( -0.0000, 0.7294, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.476483E+01 - main loop : 0.106236E+03 - epilogue : 0.196893E+00 - total : 0.111198E+03 - cputime/step: 0.208307E+01 ( 51 evalulations, 21 linesearches) + prologue : 0.160224E+01 + main loop : 0.585827E+02 + epilogue : 0.102652E+00 + total : 0.602876E+02 + cputime/step: 0.110533E+01 ( 53 evalulations, 22 linesearches) Time spent doing total step percent - total time : 0.111199E+03 0.218037E+01 100.0 % - i/o time : 0.419961E+00 0.823453E-02 0.4 % - FFTs : 0.617550E+02 0.121088E+01 55.5 % - dot products : 0.271083E+00 0.531535E-02 0.2 % - geodesic : 0.478785E+00 0.938794E-02 0.4 % - ffm_dgemm : 0.689050E-01 0.135108E-02 0.1 % - fmf_dgemm : 0.357839E+00 0.701645E-02 0.3 % - mmm_dgemm : 0.107200E-02 0.210196E-04 0.0 % - m_diagonalize : 0.121198E-02 0.237644E-04 0.0 % - exchange correlation : 0.354511E+02 0.695119E+00 31.9 % - local pseudopotentials : 0.759000E-02 0.148824E-03 0.0 % - non-local pseudopotentials : 0.436188E+00 0.855271E-02 0.4 % - hartree potentials : 0.907640E-01 0.177969E-02 0.1 % - ion-ion interaction : 0.188820E-01 0.370235E-03 0.0 % - structure factors : 0.994099E-01 0.194921E-02 0.1 % - phase factors : 0.220000E-04 0.431373E-06 0.0 % - masking and packing : 0.595498E+01 0.116764E+00 5.4 % - queue fft : 0.883617E+01 0.173258E+00 7.9 % - queue fft (serial) : 0.421050E+01 0.825588E-01 3.8 % - queue fft (message passing): 0.436278E+01 0.855446E-01 3.9 % - non-local psp FFM : 0.219484E+00 0.430361E-02 0.2 % - non-local psp FMF : 0.104949E+00 0.205782E-02 0.1 % - non-local psp FFM A : 0.582609E-01 0.114237E-02 0.1 % - non-local psp FFM B : 0.113237E+00 0.222033E-02 0.1 % + total time : 0.602921E+02 0.113759E+01 100.0 % + i/o time : 0.245595E+00 0.463387E-02 0.4 % + FFTs : 0.427620E+02 0.806830E+00 70.9 % + dot products : 0.124520E+00 0.234943E-02 0.2 % + geodesic : 0.150449E+00 0.283866E-02 0.2 % + ffm_dgemm : 0.252511E-01 0.476435E-03 0.0 % + fmf_dgemm : 0.996417E-01 0.188003E-02 0.2 % + mmm_dgemm : 0.604999E-03 0.114151E-04 0.0 % + m_diagonalize : 0.627983E-03 0.118487E-04 0.0 % + exchange correlation : 0.124460E+02 0.234831E+00 20.6 % + local pseudopotentials : 0.358600E-02 0.676604E-04 0.0 % + non-local pseudopotentials : 0.165511E+00 0.312285E-02 0.3 % + hartree potentials : 0.480110E-01 0.905868E-03 0.1 % + ion-ion interaction : 0.884100E-02 0.166811E-03 0.0 % + structure factors : 0.360628E-01 0.680430E-03 0.1 % + phase factors : 0.109990E-04 0.207528E-06 0.0 % + masking and packing : 0.244189E+01 0.460734E-01 4.1 % + queue fft : 0.616730E+01 0.116364E+00 10.2 % + queue fft (serial) : 0.432485E+01 0.816010E-01 7.2 % + queue fft (message passing): 0.175243E+01 0.330647E-01 2.9 % + non-local psp FFM : 0.974440E-01 0.183857E-02 0.2 % + non-local psp FMF : 0.315690E-01 0.595642E-03 0.1 % + non-local psp FFM A : 0.258749E-01 0.488205E-03 0.0 % + non-local psp FFM B : 0.411250E-01 0.775943E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:09:39 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:01:06 2022 <<< Line search: - step= 1.00 grad=-2.9D-06 hess= 1.1D-06 energy= -17.090722 mode=downhill - new step= 1.33 predicted energy= -17.090722 + step= 1.00 grad=-3.5D-06 hess= 1.6D-06 energy= -17.090722 mode=downhill + new step= 1.14 predicted energy= -17.090722 -------- Step 4 @@ -3088,9 +3089,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.10800973 0.00000000 - 2 H 1.0000 -0.74207383 0.49225486 0.00000000 - 3 H 1.0000 0.74207383 0.49225487 -0.00000000 + 1 O 8.0000 -0.00000000 -0.10787191 0.00000000 + 2 H 1.0000 -0.74222969 0.49218595 -0.00000000 + 3 H 1.0000 0.74222969 0.49218595 0.00000000 Atomic Mass ----------- @@ -3099,13 +3100,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2273790821 + Effective nuclear repulsion energy (a.u.) 9.2273860236 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000350 0.2275832851 0.0000000000 + -0.0000000233 0.2294064128 0.0000000000 **************************************************** * * @@ -3122,13 +3123,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:09:39 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:01:06 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -3178,8 +3179,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3196,39 +3197,39 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:09:43 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:01:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072148E+02 -0.16577E-06 0.12028E-05 - 20 -0.1709072194E+02 -0.89817E-07 0.20598E-07 + 10 -0.1709072211E+02 -0.66437E-07 0.26378E-06 + 20 -0.1709072216E+02 -0.55529E-07 0.79652E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:10:52 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:01:38 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072194E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922083094E+01 ( -0.98052E+00/electron) - hartree energy : 0.1689728307E+02 ( 0.42243E+01/electron) - exc-corr energy : -0.4124231118E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2482312103E+01 ( 0.82744E+00/ion) + total energy : -0.1709072216E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922001495E+01 ( -0.98050E+00/electron) + hartree energy : 0.1689735663E+02 ( 0.42243E+01/electron) + exc-corr energy : -0.4124231645E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2482299353E+01 ( 0.82743E+00/ion) - kinetic (planewave) : 0.1233768768E+02 ( 0.30844E+01/electron) - V_local (planewave) : -0.4347475790E+02 ( -0.10869E+02/electron) - V_nl (planewave) : -0.1209015786E+01 ( -0.30225E+00/electron) - V_Coul (planewave) : 0.3379456615E+02 ( 0.84486E+01/electron) - V_xc. (planewave) : -0.5370563245E+01 ( -0.13426E+01/electron) - Virial Coefficient : -0.1317894503E+01 + kinetic (planewave) : 0.1233776769E+02 ( 0.30844E+01/electron) + V_local (planewave) : -0.4347482598E+02 ( -0.10869E+02/electron) + V_nl (planewave) : -0.1209088209E+01 ( -0.30227E+00/electron) + V_Coul (planewave) : 0.3379471325E+02 ( 0.84487E+01/electron) + V_xc. (planewave) : -0.5370568253E+01 ( -0.13426E+01/electron) + Virial Coefficient : -0.1317885828E+01 orbital energies: - -0.2497639E+00 ( -6.796eV) - -0.3287155E+00 ( -8.945eV) - -0.4647092E+00 ( -12.645eV) - -0.9178529E+00 ( -24.976eV) + -0.2497504E+00 ( -6.796eV) + -0.3286466E+00 ( -8.943eV) + -0.4647699E+00 ( -12.647eV) + -0.9178337E+00 ( -24.976eV) - Total PSPW energy : -0.1709072194E+02 + Total PSPW energy : -0.1709072216E+02 === Spin Contamination === @@ -3240,31 +3241,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, -0.0117, 0.0000 ) -spin down ( -0.0000, -0.0117, 0.0000 ) - total ( -0.0000, -0.0117, 0.0000 ) -ionic ( -0.0000, 0.0795, 0.0000 ) +spin up ( -0.0000, -0.0115, -0.0000 ) +spin down ( -0.0000, -0.0115, -0.0000 ) + total ( -0.0000, -0.0115, -0.0000 ) +ionic ( -0.0000, 0.0796, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7293, -0.0000 ) au -|mu| = 0.7293 au, 1.8536 Debye +mu = ( -0.0000, 0.7295, 0.0000 ) au +|mu| = 0.7295 au, 1.8541 Debye -Translation force removed: ( 0.00000 -0.00397 0.00000) +Translation force removed: ( 0.00000 -0.00420 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000268 0.000000 ) - 2 H ( 0.000146 -0.001072 -0.000000 ) - 3 H ( -0.000146 -0.001072 -0.000000 ) - C.O.M. ( 0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.000211 0.000000 ) + 2 H ( 0.000211 -0.000843 -0.000000 ) + 3 H ( -0.000211 -0.000843 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.155409E-02 - |F|/nion = 0.518030E-03 - max|Fatom|= 0.108242E-02 ( 0.056eV/Angstrom) + |F| = 0.124679E-02 + |F|/nion = 0.415597E-03 + max|Fatom|= 0.868926E-03 ( 0.045eV/Angstrom) @@ -3277,44 +3278,44 @@ Translation force removed: ( 0.00000 -0.00397 0.00000) == Timing == cputime in seconds - prologue : 0.472271E+01 - main loop : 0.690438E+02 - epilogue : 0.209636E+00 - total : 0.739761E+02 - cputime/step: 0.209224E+01 ( 33 evalulations, 13 linesearches) + prologue : 0.149585E+01 + main loop : 0.305428E+02 + epilogue : 0.101623E+00 + total : 0.321403E+02 + cputime/step: 0.109081E+01 ( 28 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.739768E+02 0.224172E+01 100.0 % - i/o time : 0.422949E+00 0.128166E-01 0.6 % - FFTs : 0.400010E+02 0.121215E+01 54.1 % - dot products : 0.191263E+00 0.579584E-02 0.3 % - geodesic : 0.300201E+00 0.909700E-02 0.4 % - ffm_dgemm : 0.416400E-01 0.126182E-02 0.1 % - fmf_dgemm : 0.224268E+00 0.679600E-02 0.3 % - mmm_dgemm : 0.676000E-03 0.204848E-04 0.0 % - m_diagonalize : 0.750991E-03 0.227573E-04 0.0 % - exchange correlation : 0.232009E+02 0.703056E+00 31.4 % - local pseudopotentials : 0.175050E-01 0.530455E-03 0.0 % - non-local pseudopotentials : 0.307527E+00 0.931900E-02 0.4 % - hartree potentials : 0.600030E-01 0.181827E-02 0.1 % - ion-ion interaction : 0.230480E-01 0.698424E-03 0.0 % - structure factors : 0.725739E-01 0.219921E-02 0.1 % - phase factors : 0.200000E-04 0.606061E-06 0.0 % - masking and packing : 0.387425E+01 0.117401E+00 5.2 % - queue fft : 0.571827E+01 0.173281E+00 7.7 % - queue fft (serial) : 0.273038E+01 0.827387E-01 3.7 % - queue fft (message passing): 0.281591E+01 0.853307E-01 3.8 % - non-local psp FFM : 0.149498E+00 0.453024E-02 0.2 % - non-local psp FMF : 0.684390E-01 0.207391E-02 0.1 % - non-local psp FFM A : 0.377539E-01 0.114406E-02 0.1 % - non-local psp FFM B : 0.744340E-01 0.225558E-02 0.1 % + total time : 0.321431E+02 0.114797E+01 100.0 % + i/o time : 0.196909E+00 0.703246E-02 0.6 % + FFTs : 0.224102E+02 0.800363E+00 69.7 % + dot products : 0.665537E-01 0.237692E-02 0.2 % + geodesic : 0.757580E-01 0.270564E-02 0.2 % + ffm_dgemm : 0.123070E-01 0.439537E-03 0.0 % + fmf_dgemm : 0.503849E-01 0.179946E-02 0.2 % + mmm_dgemm : 0.308000E-03 0.110000E-04 0.0 % + m_diagonalize : 0.354989E-03 0.126782E-04 0.0 % + exchange correlation : 0.649854E+01 0.232091E+00 20.2 % + local pseudopotentials : 0.570600E-02 0.203786E-03 0.0 % + non-local pseudopotentials : 0.895240E-01 0.319729E-02 0.3 % + hartree potentials : 0.258510E-01 0.923250E-03 0.1 % + ion-ion interaction : 0.793900E-02 0.283536E-03 0.0 % + structure factors : 0.221039E-01 0.789425E-03 0.1 % + phase factors : 0.100000E-04 0.357143E-06 0.0 % + masking and packing : 0.119774E+01 0.427766E-01 3.7 % + queue fft : 0.316172E+01 0.112918E+00 9.8 % + queue fft (serial) : 0.223889E+01 0.799605E-01 7.0 % + queue fft (message passing): 0.876905E+00 0.313180E-01 2.7 % + non-local psp FFM : 0.501630E-01 0.179154E-02 0.2 % + non-local psp FMF : 0.153570E-01 0.548464E-03 0.0 % + non-local psp FFM A : 0.139669E-01 0.498819E-03 0.0 % + non-local psp FFM B : 0.211760E-01 0.756286E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:10:53 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:01:38 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.09072194 -1.7D-06 0.00107 0.00052 0.00143 0.00252 3017.4 +@ 4 -17.09072216 -2.1D-06 0.00084 0.00042 0.00135 0.00239 1557.4 **************************************************** @@ -3332,13 +3333,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:10:53 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:01:38 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -3388,8 +3389,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3406,13 +3407,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:10:58 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:01:40 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072168E+02 -0.39236E-06 0.40099E-05 - 20 -0.1709072241E+02 -0.85592E-07 0.29989E-07 + 10 -0.1709072221E+02 -0.17171E-06 0.19827E-05 + 20 -0.1709072241E+02 -0.99273E-07 0.43005E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:12:15 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:02:13 2022 <<< == Summary Of Results == @@ -3420,23 +3421,23 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1709072241E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922844854E+01 ( -0.98071E+00/electron) - hartree energy : 0.1689913343E+02 ( 0.42248E+01/electron) - exc-corr energy : -0.4124456243E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2484831220E+01 ( 0.82828E+00/ion) + total orbital energy: -0.3923193700E+01 ( -0.98080E+00/electron) + hartree energy : 0.1689897322E+02 ( 0.42247E+01/electron) + exc-corr energy : -0.4124438823E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2485029494E+01 ( 0.82834E+00/ion) - kinetic (planewave) : 0.1233898732E+02 ( 0.30847E+01/electron) - V_local (planewave) : -0.4347949680E+02 ( -0.10870E+02/electron) - V_nl (planewave) : -0.1209721338E+01 ( -0.30243E+00/electron) - V_Coul (planewave) : 0.3379826686E+02 ( 0.84496E+01/electron) - V_xc. (planewave) : -0.5370880902E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317922756E+01 + kinetic (planewave) : 0.1233888156E+02 ( 0.30847E+01/electron) + V_local (planewave) : -0.4347947884E+02 ( -0.10870E+02/electron) + V_nl (planewave) : -0.1209689022E+01 ( -0.30242E+00/electron) + V_Coul (planewave) : 0.3379794643E+02 ( 0.84495E+01/electron) + V_xc. (planewave) : -0.5370853831E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317953753E+01 orbital energies: - -0.2497755E+00 ( -6.797eV) - -0.3285192E+00 ( -8.940eV) - -0.4650875E+00 ( -12.656eV) - -0.9180402E+00 ( -24.981eV) + -0.2498202E+00 ( -6.798eV) + -0.3285769E+00 ( -8.941eV) + -0.4651029E+00 ( -12.656eV) + -0.9180968E+00 ( -24.983eV) Total PSPW energy : -0.1709072241E+02 @@ -3450,16 +3451,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0113, 0.0000 ) -spin down ( 0.0000, -0.0113, 0.0000 ) - total ( 0.0000, -0.0113, 0.0000 ) +spin up ( 0.0000, -0.0113, -0.0000 ) +spin down ( 0.0000, -0.0113, -0.0000 ) + total ( 0.0000, -0.0113, -0.0000 ) ionic ( 0.0000, 0.0801, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7315, -0.0000 ) au -|mu| = 0.7315 au, 1.8592 Debye +mu = ( 0.0000, 0.7312, 0.0000 ) au +|mu| = 0.7312 au, 1.8585 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -3470,43 +3471,43 @@ mu = ( 0.0000, 0.7315, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.476411E+01 - main loop : 0.771118E+02 - epilogue : 0.201332E+00 - total : 0.820773E+02 - cputime/step: 0.208410E+01 ( 37 evalulations, 15 linesearches) + prologue : 0.149531E+01 + main loop : 0.328294E+02 + epilogue : 0.117683E+00 + total : 0.344423E+02 + cputime/step: 0.105901E+01 ( 31 evalulations, 12 linesearches) Time spent doing total step percent - total time : 0.820779E+02 0.221832E+01 100.0 % - i/o time : 0.430016E+00 0.116221E-01 0.5 % - FFTs : 0.448359E+02 0.121178E+01 54.6 % - dot products : 0.199585E+00 0.539418E-02 0.2 % - geodesic : 0.344943E+00 0.932278E-02 0.4 % - ffm_dgemm : 0.497050E-01 0.134338E-02 0.1 % - fmf_dgemm : 0.257714E+00 0.696524E-02 0.3 % - mmm_dgemm : 0.781000E-03 0.211081E-04 0.0 % - m_diagonalize : 0.839993E-03 0.227025E-04 0.0 % - exchange correlation : 0.257136E+02 0.694962E+00 31.3 % - local pseudopotentials : 0.768000E-02 0.207568E-03 0.0 % - non-local pseudopotentials : 0.320343E+00 0.865792E-02 0.4 % - hartree potentials : 0.668160E-01 0.180584E-02 0.1 % - ion-ion interaction : 0.107310E-01 0.290027E-03 0.0 % - structure factors : 0.707929E-01 0.191332E-02 0.1 % - phase factors : 0.190000E-04 0.513514E-06 0.0 % - masking and packing : 0.434706E+01 0.117488E+00 5.3 % - queue fft : 0.641259E+01 0.173313E+00 7.8 % - queue fft (serial) : 0.305681E+01 0.826164E-01 3.7 % - queue fft (message passing): 0.316642E+01 0.855790E-01 3.9 % - non-local psp FFM : 0.163667E+00 0.442343E-02 0.2 % - non-local psp FMF : 0.755730E-01 0.204251E-02 0.1 % - non-local psp FFM A : 0.429489E-01 0.116078E-02 0.1 % - non-local psp FFM B : 0.831840E-01 0.224822E-02 0.1 % + total time : 0.344441E+02 0.111110E+01 100.0 % + i/o time : 0.213418E+00 0.688445E-02 0.6 % + FFTs : 0.240189E+02 0.774803E+00 69.7 % + dot products : 0.682047E-01 0.220015E-02 0.2 % + geodesic : 0.766370E-01 0.247216E-02 0.2 % + ffm_dgemm : 0.135650E-01 0.437582E-03 0.0 % + fmf_dgemm : 0.513508E-01 0.165648E-02 0.1 % + mmm_dgemm : 0.308000E-03 0.993548E-05 0.0 % + m_diagonalize : 0.350991E-03 0.113223E-04 0.0 % + exchange correlation : 0.703915E+01 0.227069E+00 20.4 % + local pseudopotentials : 0.239100E-02 0.771290E-04 0.0 % + non-local pseudopotentials : 0.935780E-01 0.301865E-02 0.3 % + hartree potentials : 0.273720E-01 0.882968E-03 0.1 % + ion-ion interaction : 0.454300E-02 0.146548E-03 0.0 % + structure factors : 0.207649E-01 0.669835E-03 0.1 % + phase factors : 0.899900E-05 0.290290E-06 0.0 % + masking and packing : 0.129584E+01 0.418012E-01 3.8 % + queue fft : 0.344754E+01 0.111211E+00 10.0 % + queue fft (serial) : 0.245406E+01 0.791631E-01 7.1 % + queue fft (message passing): 0.943228E+00 0.304267E-01 2.7 % + non-local psp FFM : 0.567460E-01 0.183052E-02 0.2 % + non-local psp FMF : 0.166170E-01 0.536032E-03 0.0 % + non-local psp FFM A : 0.157119E-01 0.506836E-03 0.0 % + non-local psp FFM B : 0.239590E-01 0.772871E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:12:15 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:02:13 2022 <<< Line search: - step= 1.00 grad=-1.3D-06 hess= 8.6D-07 energy= -17.090722 mode=downhill - new step= 0.77 predicted energy= -17.090722 + step= 1.00 grad=-7.9D-07 hess= 5.4D-07 energy= -17.090722 mode=downhill + new step= 0.74 predicted energy= -17.090722 -------- Step 5 @@ -3520,9 +3521,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.10757201 0.00000000 - 2 H 1.0000 -0.74223084 0.49203601 0.00000000 - 3 H 1.0000 0.74223084 0.49203601 -0.00000000 + 1 O 8.0000 0.00000000 -0.10759053 0.00000000 + 2 H 1.0000 -0.74220194 0.49204527 -0.00000000 + 3 H 1.0000 0.74220194 0.49204527 0.00000000 Atomic Mass ----------- @@ -3531,13 +3532,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2300058696 + Effective nuclear repulsion energy (a.u.) 9.2300665227 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000022 0.2333734420 0.0000000000 + 0.0000000092 0.2331284620 0.0000000000 **************************************************** * * @@ -3554,13 +3555,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:12:15 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:02:13 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -3610,8 +3611,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3628,39 +3629,38 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:12:20 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:02:14 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072272E+02 -0.18766E-07 0.19407E-06 - 20 -0.1709072274E+02 -0.16317E-07 0.30091E-09 + 10 -0.1709072262E+02 -0.87116E-07 0.93123E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:13:20 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:02:31 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072274E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922493960E+01 ( -0.98062E+00/electron) - hartree energy : 0.1689890103E+02 ( 0.42247E+01/electron) - exc-corr energy : -0.4124448127E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2484258147E+01 ( 0.82809E+00/ion) + total energy : -0.1709072262E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922576871E+01 ( -0.98064E+00/electron) + hartree energy : 0.1689886770E+02 ( 0.42247E+01/electron) + exc-corr energy : -0.4124443289E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2484306825E+01 ( 0.82810E+00/ion) - kinetic (planewave) : 0.1233885171E+02 ( 0.30847E+01/electron) - V_local (planewave) : -0.4347868887E+02 ( -0.10870E+02/electron) - V_nl (planewave) : -0.1209596626E+01 ( -0.30240E+00/electron) - V_Coul (planewave) : 0.3379780206E+02 ( 0.84495E+01/electron) - V_xc. (planewave) : -0.5370862232E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317897812E+01 + kinetic (planewave) : 0.1233881117E+02 ( 0.30847E+01/electron) + V_local (planewave) : -0.4347872701E+02 ( -0.10870E+02/electron) + V_nl (planewave) : -0.1209538016E+01 ( -0.30238E+00/electron) + V_Coul (planewave) : 0.3379773540E+02 ( 0.84494E+01/electron) + V_xc. (planewave) : -0.5370858415E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317905576E+01 orbital energies: - -0.2497517E+00 ( -6.796eV) - -0.3285657E+00 ( -8.941eV) - -0.4649688E+00 ( -12.653eV) - -0.9179607E+00 ( -24.979eV) + -0.2497631E+00 ( -6.796eV) + -0.3285959E+00 ( -8.942eV) + -0.4649625E+00 ( -12.652eV) + -0.9179670E+00 ( -24.979eV) - Total PSPW energy : -0.1709072274E+02 + Total PSPW energy : -0.1709072262E+02 === Spin Contamination === @@ -3672,31 +3672,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0114, 0.0000 ) -spin down ( 0.0000, -0.0114, 0.0000 ) - total ( 0.0000, -0.0114, 0.0000 ) +spin up ( 0.0000, -0.0113, -0.0000 ) +spin down ( 0.0000, -0.0113, -0.0000 ) + total ( 0.0000, -0.0113, -0.0000 ) ionic ( 0.0000, 0.0800, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7308, -0.0000 ) au -|mu| = 0.7308 au, 1.8575 Debye +mu = ( -0.0000, 0.7305, 0.0000 ) au +|mu| = 0.7305 au, 1.8568 Debye -Translation force removed: ( 0.00000 -0.00481 0.00000) +Translation force removed: ( 0.00000 -0.00398 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.000038 0.000000 ) - 2 H ( 0.000121 -0.000152 -0.000000 ) - 3 H ( -0.000121 -0.000152 -0.000000 ) - C.O.M. ( -0.000000 -0.000000 0.000000 ) + 1 O ( 0.000000 0.000245 -0.000000 ) + 2 H ( 0.000122 -0.000980 0.000000 ) + 3 H ( -0.000122 -0.000980 0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.277673E-03 - |F|/nion = 0.925575E-04 - max|Fatom|= 0.194487E-03 ( 0.010eV/Angstrom) + |F| = 0.141825E-02 + |F|/nion = 0.472750E-03 + max|Fatom|= 0.987762E-03 ( 0.051eV/Angstrom) @@ -3709,44 +3709,2205 @@ Translation force removed: ( 0.00000 -0.00481 0.00000) == Timing == cputime in seconds - prologue : 0.472306E+01 - main loop : 0.605880E+02 - epilogue : 0.202069E+00 - total : 0.655131E+02 - cputime/step: 0.208924E+01 ( 29 evalulations, 11 linesearches) + prologue : 0.156692E+01 + main loop : 0.162982E+02 + epilogue : 0.850650E-01 + total : 0.179502E+02 + cputime/step: 0.108655E+01 ( 15 evalulations, 5 linesearches) Time spent doing total step percent - total time : 0.655138E+02 0.225909E+01 100.0 % - i/o time : 0.416082E+00 0.143477E-01 0.6 % - FFTs : 0.351522E+02 0.121215E+01 53.7 % - dot products : 0.165444E+00 0.570496E-02 0.3 % - geodesic : 0.253174E+00 0.873014E-02 0.4 % - ffm_dgemm : 0.358940E-01 0.123772E-02 0.1 % - fmf_dgemm : 0.190364E+00 0.656427E-02 0.3 % - mmm_dgemm : 0.566000E-03 0.195172E-04 0.0 % - m_diagonalize : 0.664992E-03 0.229308E-04 0.0 % - exchange correlation : 0.202729E+02 0.699064E+00 30.9 % - local pseudopotentials : 0.177250E-01 0.611207E-03 0.0 % - non-local pseudopotentials : 0.265936E+00 0.917021E-02 0.4 % - hartree potentials : 0.533120E-01 0.183834E-02 0.1 % - ion-ion interaction : 0.231460E-01 0.798138E-03 0.0 % - structure factors : 0.650810E-01 0.224417E-02 0.1 % - phase factors : 0.200000E-04 0.689655E-06 0.0 % - masking and packing : 0.341096E+01 0.117619E+00 5.2 % - queue fft : 0.502646E+01 0.173326E+00 7.7 % - queue fft (serial) : 0.239813E+01 0.826942E-01 3.7 % - queue fft (message passing): 0.247898E+01 0.854820E-01 3.8 % - non-local psp FFM : 0.127873E+00 0.440941E-02 0.2 % - non-local psp FMF : 0.587070E-01 0.202438E-02 0.1 % - non-local psp FFM A : 0.335659E-01 0.115745E-02 0.1 % - non-local psp FFM B : 0.660680E-01 0.227821E-02 0.1 % + total time : 0.179521E+02 0.119680E+01 100.0 % + i/o time : 0.220568E+00 0.147045E-01 1.2 % + FFTs : 0.120070E+02 0.800463E+00 66.9 % + dot products : 0.388508E-01 0.259005E-02 0.2 % + geodesic : 0.348470E-01 0.232313E-02 0.2 % + ffm_dgemm : 0.552901E-02 0.368601E-03 0.0 % + fmf_dgemm : 0.235059E-01 0.156706E-02 0.1 % + mmm_dgemm : 0.145999E-03 0.973327E-05 0.0 % + m_diagonalize : 0.166997E-03 0.111331E-04 0.0 % + exchange correlation : 0.341771E+01 0.227847E+00 19.0 % + local pseudopotentials : 0.572300E-02 0.381533E-03 0.0 % + non-local pseudopotentials : 0.524950E-01 0.349967E-02 0.3 % + hartree potentials : 0.149180E-01 0.994533E-03 0.1 % + ion-ion interaction : 0.502000E-02 0.334667E-03 0.0 % + structure factors : 0.134089E-01 0.893929E-03 0.1 % + phase factors : 0.900000E-05 0.600000E-06 0.0 % + masking and packing : 0.635161E+00 0.423440E-01 3.5 % + queue fft : 0.167193E+01 0.111462E+00 9.3 % + queue fft (serial) : 0.118263E+01 0.788419E-01 6.6 % + queue fft (message passing): 0.463096E+00 0.308731E-01 2.6 % + non-local psp FFM : 0.301910E-01 0.201273E-02 0.2 % + non-local psp FMF : 0.799700E-02 0.533133E-03 0.0 % + non-local psp FFM A : 0.784096E-02 0.522731E-03 0.0 % + non-local psp FFM B : 0.128970E-01 0.859800E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:13:20 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:02:31 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.09072274 -8.0D-07 0.00015 0.00009 0.00037 0.00083 3165.0 +@ 5 -17.09072262 -4.6D-07 0.00098 0.00047 0.00022 0.00053 1609.8 + ok ok + + Forcing step in negative mode 1 eval=-3.4D-01 grad=-8.1D-04 step= 9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:02:31 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:02:32 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709059025E+02 -0.16299E-04 0.21627E-03 + 20 -0.1709066887E+02 -0.26784E-05 0.54952E-05 + 30 -0.1709068333E+02 -0.61431E-06 0.79369E-06 + 40 -0.1709068638E+02 -0.15641E-06 0.11013E-06 + 50 -0.1709068681E+02 -0.87014E-07 0.31675E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:04:19 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709068681E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3929441095E+01 ( -0.98236E+00/electron) + hartree energy : 0.1692281320E+02 ( 0.42307E+01/electron) + exc-corr energy : -0.4128328356E+01 ( -0.10321E+01/electron) + ion-ion energy : 0.2513832610E+01 ( 0.83794E+00/ion) + + kinetic (planewave) : 0.1235734516E+02 ( 0.30893E+01/electron) + V_local (planewave) : -0.4353921485E+02 ( -0.10885E+02/electron) + V_nl (planewave) : -0.1217134575E+01 ( -0.30428E+00/electron) + V_Coul (planewave) : 0.3384562641E+02 ( 0.84614E+01/electron) + V_xc. (planewave) : -0.5376063232E+01 ( -0.13440E+01/electron) + Virial Coefficient : -0.1317984247E+01 + + orbital energies: + -0.2499666E+00 ( -6.802eV) + -0.3276067E+00 ( -8.915eV) + -0.4676323E+00 ( -12.725eV) + -0.9195150E+00 ( -25.021eV) + + Total PSPW energy : -0.1709068681E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0060, 0.0000 ) +spin down ( 0.0000, -0.0060, 0.0000 ) + total ( 0.0000, -0.0060, 0.0000 ) +ionic ( 0.0000, 0.0852, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7294, -0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.148740E+01 + main loop : 0.107226E+03 + epilogue : 0.808360E-01 + total : 0.108795E+03 + cputime/step: 0.107226E+01 ( 100 evalulations, 44 linesearches) + + +Time spent doing total step percent + total time : 0.108797E+03 0.108797E+01 100.0 % + i/o time : 0.174404E+00 0.174404E-02 0.2 % + FFTs : 0.786567E+02 0.786567E+00 72.3 % + dot products : 0.213762E+00 0.213762E-02 0.2 % + geodesic : 0.273599E+00 0.273599E-02 0.3 % + ffm_dgemm : 0.453251E-01 0.453251E-03 0.0 % + fmf_dgemm : 0.181872E+00 0.181872E-02 0.2 % + mmm_dgemm : 0.110600E-02 0.110600E-04 0.0 % + m_diagonalize : 0.116296E-02 0.116296E-04 0.0 % + exchange correlation : 0.230240E+02 0.230240E+00 21.2 % + local pseudopotentials : 0.253100E-02 0.253100E-04 0.0 % + non-local pseudopotentials : 0.287846E+00 0.287846E-02 0.3 % + hartree potentials : 0.866820E-01 0.866820E-03 0.1 % + ion-ion interaction : 0.124140E-01 0.124140E-03 0.0 % + structure factors : 0.605056E-01 0.605056E-03 0.1 % + phase factors : 0.999900E-05 0.999900E-07 0.0 % + masking and packing : 0.419937E+01 0.419937E-01 3.9 % + queue fft : 0.111327E+02 0.111327E+00 10.2 % + queue fft (serial) : 0.791830E+01 0.791830E-01 7.3 % + queue fft (message passing): 0.305091E+01 0.305091E-01 2.8 % + non-local psp FFM : 0.172868E+00 0.172868E-02 0.2 % + non-local psp FMF : 0.523380E-01 0.523380E-03 0.0 % + non-local psp FFM A : 0.480238E-01 0.480238E-03 0.0 % + non-local psp FFM B : 0.733160E-01 0.733160E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:04:20 2022 <<< + Line search: + step= 1.00 grad=-1.0D-05 hess= 4.6D-05 energy= -17.090687 mode=bracket + new step= 0.11 predicted energy= -17.090723 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.10709511 0.00000000 + 2 H 1.0000 -0.74219395 0.49179756 -0.00000000 + 3 H 1.0000 0.74219395 0.49179755 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2344718843 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000331 0.2396819701 0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:04:20 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:04:21 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709064714E+02 -0.15861E-04 0.17427E-03 + 20 -0.1709071127E+02 -0.17967E-05 0.46893E-05 + 30 -0.1709071999E+02 -0.33733E-06 0.47924E-06 + 40 -0.1709072158E+02 -0.99246E-07 0.43760E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:05:50 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072158E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922901905E+01 ( -0.98073E+00/electron) + hartree energy : 0.1690201267E+02 ( 0.42255E+01/electron) + exc-corr energy : -0.4124928603E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487601758E+01 ( 0.82920E+00/ion) + + kinetic (planewave) : 0.1234100325E+02 ( 0.30853E+01/electron) + V_local (planewave) : -0.4348595896E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210451696E+01 ( -0.30261E+00/electron) + V_Coul (planewave) : 0.3380402535E+02 ( 0.84510E+01/electron) + V_xc. (planewave) : -0.5371519846E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317875445E+01 + + orbital energies: + -0.2497525E+00 ( -6.796eV) + -0.3284072E+00 ( -8.936eV) + -0.4652245E+00 ( -12.660eV) + -0.9180667E+00 ( -24.982eV) + + Total PSPW energy : -0.1709072158E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0806, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7297, 0.0000 ) au +|mu| = 0.7297 au, 1.8545 Debye + + +Translation force removed: ( -0.00000 -0.00523 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( -0.000000 -0.000143 0.000000 ) + 2 H ( -0.000090 0.000572 -0.000001 ) + 3 H ( 0.000090 0.000572 -0.000001 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) + =============================================== + |F| = 0.831461E-03 + |F|/nion = 0.277154E-03 + max|Fatom|= 0.579166E-03 ( 0.030eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.146145E+01 + main loop : 0.893210E+02 + epilogue : 0.919840E-01 + total : 0.908744E+02 + cputime/step: 0.101501E+01 ( 88 evalulations, 39 linesearches) + + +Time spent doing total step percent + total time : 0.908764E+02 0.103269E+01 100.0 % + i/o time : 0.184850E+00 0.210057E-02 0.2 % + FFTs : 0.658434E+02 0.748220E+00 72.5 % + dot products : 0.183233E+00 0.208219E-02 0.2 % + geodesic : 0.230485E+00 0.261915E-02 0.3 % + ffm_dgemm : 0.382161E-01 0.434274E-03 0.0 % + fmf_dgemm : 0.152015E+00 0.172745E-02 0.2 % + mmm_dgemm : 0.874999E-03 0.994317E-05 0.0 % + m_diagonalize : 0.101797E-02 0.115678E-04 0.0 % + exchange correlation : 0.193462E+02 0.219843E+00 21.3 % + local pseudopotentials : 0.563700E-02 0.640568E-04 0.0 % + non-local pseudopotentials : 0.251346E+00 0.285620E-02 0.3 % + hartree potentials : 0.710460E-01 0.807341E-03 0.1 % + ion-ion interaction : 0.133370E-01 0.151557E-03 0.0 % + structure factors : 0.549927E-01 0.624917E-03 0.1 % + phase factors : 0.900000E-05 0.102273E-06 0.0 % + masking and packing : 0.306498E+01 0.348293E-01 3.4 % + queue fft : 0.936065E+01 0.106371E+00 10.3 % + queue fft (serial) : 0.674179E+01 0.766112E-01 7.4 % + queue fft (message passing): 0.248848E+01 0.282782E-01 2.7 % + non-local psp FFM : 0.149177E+00 0.169519E-02 0.2 % + non-local psp FMF : 0.432580E-01 0.491568E-03 0.0 % + non-local psp FFM A : 0.425028E-01 0.482986E-03 0.0 % + non-local psp FFM B : 0.650240E-01 0.738909E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:05:50 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -17.09072158 1.0D-06 0.00057 0.00028 0.00038 0.00094 1809.5 + ok ok ok + + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:05:50 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:05:52 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072178E+02 -0.90237E-07 0.77882E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:08 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072178E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922477249E+01 ( -0.98062E+00/electron) + hartree energy : 0.1690174198E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124904399E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486917894E+01 ( 0.82897E+00/ion) + + kinetic (planewave) : 0.1234083589E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348501713E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210296020E+01 ( -0.30257E+00/electron) + V_Coul (planewave) : 0.3380348397E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371483960E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317845346E+01 + + orbital energies: + -0.2497168E+00 ( -6.795eV) + -0.3284271E+00 ( -8.937eV) + -0.4651197E+00 ( -12.657eV) + -0.9179749E+00 ( -24.980eV) + + Total PSPW energy : -0.1709072178E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7293, 0.0000 ) au +|mu| = 0.7293 au, 1.8536 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.145090E+01 + main loop : 0.162819E+02 + epilogue : 0.780010E-01 + total : 0.178108E+02 + cputime/step: 0.101762E+01 ( 16 evalulations, 5 linesearches) + + +Time spent doing total step percent + total time : 0.178126E+02 0.111329E+01 100.0 % + i/o time : 0.181789E+00 0.113618E-01 1.0 % + FFTs : 0.119625E+02 0.747654E+00 67.2 % + dot products : 0.291159E-01 0.181974E-02 0.2 % + geodesic : 0.343850E-01 0.214906E-02 0.2 % + ffm_dgemm : 0.499001E-02 0.311876E-03 0.0 % + fmf_dgemm : 0.232229E-01 0.145143E-02 0.1 % + mmm_dgemm : 0.143000E-03 0.893750E-05 0.0 % + m_diagonalize : 0.172994E-03 0.108121E-04 0.0 % + exchange correlation : 0.352402E+01 0.220251E+00 19.8 % + local pseudopotentials : 0.318300E-02 0.198938E-03 0.0 % + non-local pseudopotentials : 0.412690E-01 0.257931E-02 0.2 % + hartree potentials : 0.134260E-01 0.839125E-03 0.1 % + ion-ion interaction : 0.195900E-02 0.122437E-03 0.0 % + structure factors : 0.102769E-01 0.642309E-03 0.1 % + phase factors : 0.999900E-05 0.624937E-06 0.0 % + masking and packing : 0.600267E+00 0.375167E-01 3.4 % + queue fft : 0.171716E+01 0.107323E+00 9.6 % + queue fft (serial) : 0.122907E+01 0.768171E-01 6.9 % + queue fft (message passing): 0.462951E+00 0.289344E-01 2.6 % + non-local psp FFM : 0.249950E-01 0.156219E-02 0.1 % + non-local psp FMF : 0.732400E-02 0.457750E-03 0.0 % + non-local psp FFM A : 0.741896E-02 0.463685E-03 0.0 % + non-local psp FFM B : 0.108430E-01 0.677688E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:08 2022 <<< + Line search: + step= 0.50 grad=-2.5D-07 hess=-3.0D-07 energy= -17.090722 mode=negative + new step= 1.00 predicted energy= -17.090722 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.10727030 0.00000000 + 2 H 1.0000 -0.74223114 0.49188515 -0.00000000 + 3 H 1.0000 0.74223114 0.49188515 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2326485378 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000024 0.2373644656 0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:08 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:10 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072095E+02 -0.98289E-07 0.39081E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:17 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072095E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3921814423E+01 ( -0.98045E+00/electron) + hartree energy : 0.1690171900E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124901385E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486234108E+01 ( 0.82874E+00/ion) + + kinetic (planewave) : 0.1234082084E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348450005E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210093457E+01 ( -0.30252E+00/electron) + V_Coul (planewave) : 0.3380343800E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371479754E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317792023E+01 + + orbital energies: + -0.2496568E+00 ( -6.794eV) + -0.3284644E+00 ( -8.938eV) + -0.4649744E+00 ( -12.653eV) + -0.9178117E+00 ( -24.975eV) + + Total PSPW energy : -0.1709072095E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0803, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7285, 0.0000 ) au +|mu| = 0.7285 au, 1.8516 Debye + + +Translation force removed: ( 0.00000 0.00282 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000000 0.001920 0.000000 ) + 2 H ( 0.000404 -0.007678 -0.000002 ) + 3 H ( -0.000404 -0.007678 -0.000002 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) + =============================================== + |F| = 0.110416E-01 + |F|/nion = 0.368055E-02 + max|Fatom|= 0.768868E-02 ( 0.395eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.142882E+01 + main loop : 0.717872E+01 + epilogue : 0.850850E-01 + total : 0.869263E+01 + cputime/step: 0.102553E+01 ( 7 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.869432E+01 0.124205E+01 100.0 % + i/o time : 0.181590E+00 0.259414E-01 2.1 % + FFTs : 0.526613E+01 0.752304E+00 60.6 % + dot products : 0.149749E-01 0.213927E-02 0.2 % + geodesic : 0.704500E-02 0.100643E-02 0.1 % + ffm_dgemm : 0.102900E-02 0.147000E-03 0.0 % + fmf_dgemm : 0.557898E-02 0.796997E-03 0.1 % + mmm_dgemm : 0.430000E-04 0.614286E-05 0.0 % + m_diagonalize : 0.509990E-04 0.728557E-05 0.0 % + exchange correlation : 0.163974E+01 0.234249E+00 18.9 % + local pseudopotentials : 0.577200E-02 0.824571E-03 0.1 % + non-local pseudopotentials : 0.228210E-01 0.326014E-02 0.3 % + hartree potentials : 0.605400E-02 0.864857E-03 0.1 % + ion-ion interaction : 0.539100E-02 0.770143E-03 0.1 % + structure factors : 0.844797E-02 0.120685E-02 0.1 % + phase factors : 0.119990E-04 0.171414E-05 0.0 % + masking and packing : 0.252531E+00 0.360758E-01 2.9 % + queue fft : 0.736360E+00 0.105194E+00 8.5 % + queue fft (serial) : 0.533981E+00 0.762830E-01 6.1 % + queue fft (message passing): 0.192016E+00 0.274308E-01 2.2 % + non-local psp FFM : 0.105930E-01 0.151329E-02 0.1 % + non-local psp FMF : 0.306600E-02 0.438000E-03 0.0 % + non-local psp FFM A : 0.315098E-02 0.450141E-03 0.0 % + non-local psp FFM B : 0.462600E-02 0.660857E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:17 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -17.09072095 6.3D-07 0.00768 0.00368 0.00014 0.00033 1836.1 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.25 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:17 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:18 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072157E+02 -0.48135E-07 0.14694E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:28 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072157E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3921915968E+01 ( -0.98048E+00/electron) + hartree energy : 0.1690171184E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124900324E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486328270E+01 ( 0.82878E+00/ion) + + kinetic (planewave) : 0.1234081608E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348450386E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210173578E+01 ( -0.30254E+00/electron) + V_Coul (planewave) : 0.3380342368E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371478290E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317800374E+01 + + orbital energies: + -0.2496633E+00 ( -6.794eV) + -0.3284165E+00 ( -8.937eV) + -0.4650242E+00 ( -12.654eV) + -0.9178540E+00 ( -24.976eV) + + Total PSPW energy : -0.1709072157E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0804, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7289, 0.0000 ) au +|mu| = 0.7289 au, 1.8527 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.147617E+01 + main loop : 0.942771E+01 + epilogue : 0.832190E-01 + total : 0.109871E+02 + cputime/step: 0.117846E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.109889E+02 0.137361E+01 100.0 % + i/o time : 0.183367E+00 0.229209E-01 1.7 % + FFTs : 0.686111E+01 0.857639E+00 62.4 % + dot products : 0.166889E-01 0.208612E-02 0.2 % + geodesic : 0.100340E-01 0.125425E-02 0.1 % + ffm_dgemm : 0.105900E-02 0.132375E-03 0.0 % + fmf_dgemm : 0.749398E-02 0.936747E-03 0.1 % + mmm_dgemm : 0.650000E-04 0.812500E-05 0.0 % + m_diagonalize : 0.529990E-04 0.662487E-05 0.0 % + exchange correlation : 0.206992E+01 0.258740E+00 18.8 % + local pseudopotentials : 0.309500E-02 0.386875E-03 0.0 % + non-local pseudopotentials : 0.274180E-01 0.342725E-02 0.2 % + hartree potentials : 0.837300E-02 0.104663E-02 0.1 % + ion-ion interaction : 0.246500E-02 0.308125E-03 0.0 % + structure factors : 0.740098E-02 0.925122E-03 0.1 % + phase factors : 0.100000E-04 0.125000E-05 0.0 % + masking and packing : 0.399720E+00 0.499650E-01 3.6 % + queue fft : 0.998735E+00 0.124842E+00 9.1 % + queue fft (serial) : 0.707326E+00 0.884157E-01 6.4 % + queue fft (message passing): 0.276558E+00 0.345697E-01 2.5 % + non-local psp FFM : 0.165950E-01 0.207438E-02 0.2 % + non-local psp FMF : 0.483300E-02 0.604125E-03 0.0 % + non-local psp FFM A : 0.440898E-02 0.551123E-03 0.0 % + non-local psp FFM B : 0.690100E-02 0.862625E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:28 2022 <<< + Line search: + step= 0.25 grad=-3.0D-06 hess= 2.2D-06 energy= -17.090722 mode=downhill + new step= 0.70 predicted energy= -17.090722 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.10714563 -0.00000000 + 2 H 1.0000 -0.74232537 0.49182281 -0.00000000 + 3 H 1.0000 0.74232537 0.49182281 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2330139583 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000046 0.2390137207 0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:28 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:29 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072172E+02 -0.48357E-07 0.40065E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:37 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072172E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922096966E+01 ( -0.98052E+00/electron) + hartree energy : 0.1690169777E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124896689E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486496503E+01 ( 0.82883E+00/ion) + + kinetic (planewave) : 0.1234080858E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348451410E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210313774E+01 ( -0.30258E+00/electron) + V_Coul (planewave) : 0.3380339554E+02 ( 0.84508E+01/electron) + V_xc. (planewave) : -0.5371473202E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317815234E+01 + + orbital energies: + -0.2496753E+00 ( -6.794eV) + -0.3283332E+00 ( -8.934eV) + -0.4651127E+00 ( -12.656eV) + -0.9179274E+00 ( -24.978eV) + + Total PSPW energy : -0.1709072172E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7297, 0.0000 ) au +|mu| = 0.7297 au, 1.8546 Debye + + +Translation force removed: ( 0.00000 -0.00672 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000000 -0.000497 0.000001 ) + 2 H ( 0.000236 0.001988 -0.000002 ) + 3 H ( -0.000236 0.001988 -0.000002 ) + C.O.M. ( -0.000000 -0.000000 -0.000000 ) + =============================================== + |F| = 0.287447E-02 + |F|/nion = 0.958157E-03 + max|Fatom|= 0.200193E-02 ( 0.103eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.150747E+01 + main loop : 0.720479E+01 + epilogue : 0.858070E-01 + total : 0.879807E+01 + cputime/step: 0.102926E+01 ( 7 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.879985E+01 0.125712E+01 100.0 % + i/o time : 0.180825E+00 0.258321E-01 2.1 % + FFTs : 0.529186E+01 0.755979E+00 60.1 % + dot products : 0.142779E-01 0.203970E-02 0.2 % + geodesic : 0.736600E-02 0.105229E-02 0.1 % + ffm_dgemm : 0.938003E-03 0.134000E-03 0.0 % + fmf_dgemm : 0.555698E-02 0.793854E-03 0.1 % + mmm_dgemm : 0.440000E-04 0.628571E-05 0.0 % + m_diagonalize : 0.489980E-04 0.699971E-05 0.0 % + exchange correlation : 0.160440E+01 0.229200E+00 18.2 % + local pseudopotentials : 0.554100E-02 0.791571E-03 0.1 % + non-local pseudopotentials : 0.231800E-01 0.331143E-02 0.3 % + hartree potentials : 0.598200E-02 0.854571E-03 0.1 % + ion-ion interaction : 0.498900E-02 0.712714E-03 0.1 % + structure factors : 0.832197E-02 0.118885E-02 0.1 % + phase factors : 0.899900E-05 0.128557E-05 0.0 % + masking and packing : 0.261602E+00 0.373717E-01 3.0 % + queue fft : 0.739701E+00 0.105672E+00 8.4 % + queue fft (serial) : 0.534199E+00 0.763141E-01 6.1 % + queue fft (message passing): 0.195083E+00 0.278690E-01 2.2 % + non-local psp FFM : 0.106790E-01 0.152557E-02 0.1 % + non-local psp FMF : 0.375400E-02 0.536286E-03 0.0 % + non-local psp FFM A : 0.308498E-02 0.440712E-03 0.0 % + non-local psp FFM B : 0.485200E-02 0.693143E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:37 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -17.09072172 -7.7D-07 0.00199 0.00096 0.00013 0.00024 1855.9 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.70 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:37 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:38 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072117E+02 -0.40897E-07 0.22558E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:46 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072117E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3925024447E+01 ( -0.98126E+00/electron) + hartree energy : 0.1690170805E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124898366E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2489434254E+01 ( 0.82981E+00/ion) + + kinetic (planewave) : 0.1234081501E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348721708E+02 ( -0.10872E+02/electron) + V_nl (planewave) : -0.1210563034E+01 ( -0.30264E+00/electron) + V_Coul (planewave) : 0.3380341609E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371475437E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1318052288E+01 + + orbital energies: + -0.2499763E+00 ( -6.802eV) + -0.3287030E+00 ( -8.945eV) + -0.4653982E+00 ( -12.664eV) + -0.9184347E+00 ( -24.992eV) + + Total PSPW energy : -0.1709072117E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.146244E+01 + main loop : 0.808801E+01 + epilogue : 0.905830E-01 + total : 0.964103E+01 + cputime/step: 0.101100E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.964284E+01 0.120535E+01 100.0 % + i/o time : 0.192263E+00 0.240329E-01 2.0 % + FFTs : 0.594725E+01 0.743406E+00 61.7 % + dot products : 0.127929E-01 0.159912E-02 0.1 % + geodesic : 0.836600E-02 0.104575E-02 0.1 % + ffm_dgemm : 0.990003E-03 0.123750E-03 0.0 % + fmf_dgemm : 0.629697E-02 0.787122E-03 0.1 % + mmm_dgemm : 0.550000E-04 0.687500E-05 0.0 % + m_diagonalize : 0.469990E-04 0.587488E-05 0.0 % + exchange correlation : 0.174107E+01 0.217634E+00 18.1 % + local pseudopotentials : 0.264100E-02 0.330125E-03 0.0 % + non-local pseudopotentials : 0.209140E-01 0.261425E-02 0.2 % + hartree potentials : 0.675900E-02 0.844875E-03 0.1 % + ion-ion interaction : 0.196400E-02 0.245500E-03 0.0 % + structure factors : 0.610297E-02 0.762871E-03 0.1 % + phase factors : 0.900000E-05 0.112500E-05 0.0 % + masking and packing : 0.317040E+00 0.396300E-01 3.3 % + queue fft : 0.849929E+00 0.106241E+00 8.8 % + queue fft (serial) : 0.613429E+00 0.766786E-01 6.4 % + queue fft (message passing): 0.224767E+00 0.280959E-01 2.3 % + non-local psp FFM : 0.128530E-01 0.160663E-02 0.1 % + non-local psp FMF : 0.368500E-02 0.460625E-03 0.0 % + non-local psp FFM A : 0.357698E-02 0.447123E-03 0.0 % + non-local psp FFM B : 0.546300E-02 0.682875E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:46 2022 <<< + Line search: + step= 0.70 grad=-9.2D-07 hess= 2.4D-06 energy= -17.090721 mode=bracket + new step= 0.19 predicted energy= -17.090722 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000001 -0.10715520 -0.00000000 + 2 H 1.0000 -0.74217999 0.49182761 -0.00000000 + 3 H 1.0000 0.74217998 0.49182760 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2340528053 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000001248 0.2388870028 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:46 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:48 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072185E+02 -0.15945E-07 0.46991E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:56 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072185E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922881498E+01 ( -0.98072E+00/electron) + hartree energy : 0.1690170713E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124897730E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487290007E+01 ( 0.82910E+00/ion) + + kinetic (planewave) : 0.1234081500E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348525507E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210381187E+01 ( -0.30260E+00/electron) + V_Coul (planewave) : 0.3380341426E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371474504E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317878641E+01 + + orbital energies: + -0.2497558E+00 ( -6.796eV) + -0.3284329E+00 ( -8.937eV) + -0.4651892E+00 ( -12.659eV) + -0.9180629E+00 ( -24.982eV) + + Total PSPW energy : -0.1709072185E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7296, 0.0000 ) au +|mu| = 0.7296 au, 1.8544 Debye + + +Translation force removed: ( -0.00000 -0.00645 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( -0.000000 -0.000443 0.000000 ) + 2 H ( -0.000079 0.001769 -0.000001 ) + 3 H ( 0.000080 0.001770 -0.000001 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) + =============================================== + |F| = 0.254371E-02 + |F|/nion = 0.847903E-03 + max|Fatom|= 0.177130E-02 ( 0.091eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.144225E+01 + main loop : 0.808455E+01 + epilogue : 0.863280E-01 + total : 0.961313E+01 + cputime/step: 0.101057E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.961476E+01 0.120185E+01 100.0 % + i/o time : 0.182029E+00 0.227536E-01 1.9 % + FFTs : 0.596289E+01 0.745361E+00 62.0 % + dot products : 0.173219E-01 0.216524E-02 0.2 % + geodesic : 0.805000E-02 0.100625E-02 0.1 % + ffm_dgemm : 0.108500E-02 0.135625E-03 0.0 % + fmf_dgemm : 0.613898E-02 0.767372E-03 0.1 % + mmm_dgemm : 0.480000E-04 0.600000E-05 0.0 % + m_diagonalize : 0.489980E-04 0.612475E-05 0.0 % + exchange correlation : 0.173576E+01 0.216971E+00 18.1 % + local pseudopotentials : 0.541500E-02 0.676875E-03 0.1 % + non-local pseudopotentials : 0.264050E-01 0.330062E-02 0.3 % + hartree potentials : 0.656800E-02 0.821000E-03 0.1 % + ion-ion interaction : 0.518600E-02 0.648250E-03 0.1 % + structure factors : 0.890497E-02 0.111312E-02 0.1 % + phase factors : 0.900000E-05 0.112500E-05 0.0 % + masking and packing : 0.292615E+00 0.365769E-01 3.0 % + queue fft : 0.847139E+00 0.105892E+00 8.8 % + queue fft (serial) : 0.612023E+00 0.765029E-01 6.4 % + queue fft (message passing): 0.223492E+00 0.279365E-01 2.3 % + non-local psp FFM : 0.139060E-01 0.173825E-02 0.1 % + non-local psp FMF : 0.350100E-02 0.437625E-03 0.0 % + non-local psp FFM A : 0.369498E-02 0.461873E-03 0.0 % + non-local psp FFM B : 0.588700E-02 0.735875E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:56 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -17.09072185 -1.3D-07 0.00177 0.00085 0.00013 0.00027 1875.1 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:56 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:57 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072190E+02 -0.10035E-07 0.40532E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:07:06 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072190E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922642189E+01 ( -0.98066E+00/electron) + hartree energy : 0.1690170464E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124897210E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487048356E+01 ( 0.82902E+00/ion) + + kinetic (planewave) : 0.1234081353E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348507303E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210318182E+01 ( -0.30258E+00/electron) + V_Coul (planewave) : 0.3380340928E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371473784E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317859287E+01 + + orbital energies: + -0.2497335E+00 ( -6.796eV) + -0.3284386E+00 ( -8.937eV) + -0.4651422E+00 ( -12.657eV) + -0.9180067E+00 ( -24.980eV) + + Total PSPW energy : -0.1709072190E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( -0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.145075E+01 + main loop : 0.810623E+01 + epilogue : 0.789250E-01 + total : 0.963591E+01 + cputime/step: 0.101328E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.963735E+01 0.120467E+01 100.0 % + i/o time : 0.179294E+00 0.224118E-01 1.9 % + FFTs : 0.596807E+01 0.746009E+00 61.9 % + dot products : 0.122709E-01 0.153387E-02 0.1 % + geodesic : 0.837700E-02 0.104712E-02 0.1 % + ffm_dgemm : 0.918003E-03 0.114750E-03 0.0 % + fmf_dgemm : 0.632598E-02 0.790747E-03 0.1 % + mmm_dgemm : 0.550000E-04 0.687500E-05 0.0 % + m_diagonalize : 0.499990E-04 0.624987E-05 0.0 % + exchange correlation : 0.175605E+01 0.219506E+00 18.2 % + local pseudopotentials : 0.260000E-02 0.325000E-03 0.0 % + non-local pseudopotentials : 0.207850E-01 0.259813E-02 0.2 % + hartree potentials : 0.674500E-02 0.843125E-03 0.1 % + ion-ion interaction : 0.221100E-02 0.276375E-03 0.0 % + structure factors : 0.623297E-02 0.779121E-03 0.1 % + phase factors : 0.999900E-05 0.124987E-05 0.0 % + masking and packing : 0.305869E+00 0.382336E-01 3.2 % + queue fft : 0.847115E+00 0.105889E+00 8.8 % + queue fft (serial) : 0.609320E+00 0.761650E-01 6.3 % + queue fft (message passing): 0.226190E+00 0.282737E-01 2.3 % + non-local psp FFM : 0.126720E-01 0.158400E-02 0.1 % + non-local psp FMF : 0.366500E-02 0.458125E-03 0.0 % + non-local psp FFM A : 0.390798E-02 0.488497E-03 0.0 % + non-local psp FFM B : 0.546800E-02 0.683500E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:07:06 2022 <<< + Line search: + step= 1.00 grad=-1.1D-07 hess= 5.5D-08 energy= -17.090722 mode=accept + new step= 1.00 predicted energy= -17.090722 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.00000025 -0.10717986 0.00000000 + 2 H 1.0000 -0.74219345 0.49183983 -0.00000000 + 3 H 1.0000 0.74219369 0.49184003 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2337317163 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000032743 0.2385609020 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:07:06 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:07:07 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072191E+02 -0.90674E-08 0.20062E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:07:14 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072191E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922647549E+01 ( -0.98066E+00/electron) + hartree energy : 0.1690169877E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124895963E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487048356E+01 ( 0.82902E+00/ion) + + kinetic (planewave) : 0.1234081030E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348506463E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210318749E+01 ( -0.30258E+00/electron) + V_Coul (planewave) : 0.3380339755E+02 ( 0.84508E+01/electron) + V_xc. (planewave) : -0.5371472020E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317859805E+01 + + orbital energies: + -0.2497341E+00 ( -6.796eV) + -0.3284388E+00 ( -8.937eV) + -0.4651431E+00 ( -12.657eV) + -0.9180077E+00 ( -24.980eV) + + Total PSPW energy : -0.1709072191E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, -0.0107, -0.0000 ) +spin down ( -0.0000, -0.0107, -0.0000 ) + total ( -0.0000, -0.0107, -0.0000 ) +ionic ( -0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8539 Debye + + +Translation force removed: ( 0.00002 -0.00435 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000005 0.000092 0.000000 ) + 2 H ( 0.000008 -0.000368 -0.000001 ) + 3 H ( -0.000047 -0.000369 -0.000001 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) + =============================================== + |F| = 0.531284E-03 + |F|/nion = 0.177095E-03 + max|Fatom|= 0.372325E-03 ( 0.019eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.144425E+01 + main loop : 0.707661E+01 + epilogue : 0.837530E-01 + total : 0.860461E+01 + cputime/step: 0.101094E+01 ( 7 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.860628E+01 0.122947E+01 100.0 % + i/o time : 0.191613E+00 0.273733E-01 2.2 % + FFTs : 0.520782E+01 0.743974E+00 60.5 % + dot products : 0.154969E-01 0.221384E-02 0.2 % + geodesic : 0.741600E-02 0.105943E-02 0.1 % + ffm_dgemm : 0.108600E-02 0.155143E-03 0.0 % + fmf_dgemm : 0.542798E-02 0.775426E-03 0.1 % + mmm_dgemm : 0.400000E-04 0.571429E-05 0.0 % + m_diagonalize : 0.509990E-04 0.728557E-05 0.0 % + exchange correlation : 0.152535E+01 0.217907E+00 17.7 % + local pseudopotentials : 0.583300E-02 0.833286E-03 0.1 % + non-local pseudopotentials : 0.236700E-01 0.338143E-02 0.3 % + hartree potentials : 0.603600E-02 0.862286E-03 0.1 % + ion-ion interaction : 0.537800E-02 0.768286E-03 0.1 % + structure factors : 0.855997E-02 0.122285E-02 0.1 % + phase factors : 0.999900E-05 0.142843E-05 0.0 % + masking and packing : 0.259221E+00 0.370316E-01 3.0 % + queue fft : 0.741547E+00 0.105935E+00 8.6 % + queue fft (serial) : 0.536220E+00 0.766028E-01 6.2 % + queue fft (message passing): 0.195005E+00 0.278578E-01 2.3 % + non-local psp FFM : 0.113970E-01 0.162814E-02 0.1 % + non-local psp FMF : 0.312800E-02 0.446857E-03 0.0 % + non-local psp FFM A : 0.330098E-02 0.471569E-03 0.0 % + non-local psp FFM B : 0.502900E-02 0.718429E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:07:14 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -17.09072191 -6.2D-08 0.00037 0.00018 0.00002 0.00005 1893.4 ok ok ok ok @@ -3757,7 +5918,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.09072274 -8.0D-07 0.00015 0.00009 0.00037 0.00083 3165.0 +@ 10 -17.09072191 -6.2D-08 0.00037 0.00018 0.00002 0.00005 1893.4 ok ok ok ok @@ -3769,9 +5930,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.10757201 0.00000000 - 2 H 1.0000 -0.74223084 0.49203601 0.00000000 - 3 H 1.0000 0.74223084 0.49203601 -0.00000000 + 1 O 8.0000 -0.00000025 -0.10717986 0.00000000 + 2 H 1.0000 -0.74219345 0.49183983 -0.00000000 + 3 H 1.0000 0.74219369 0.49184003 0.00000000 Atomic Mass ----------- @@ -3780,21 +5941,21 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2300058696 + Effective nuclear repulsion energy (a.u.) 9.2337317163 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000022 0.2333734420 0.0000000000 + -0.0000032743 0.2385609020 -0.0000000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80312 | 0.95417 - 3 H | 1 O | 1.80312 | 0.95417 + 2 H | 1 O | 1.80236 | 0.95377 + 3 H | 1 O | 1.80236 | 0.95377 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -3806,7 +5967,7 @@ Time spent doing total step percent ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 102.13 + 2 H | 1 O | 3 H | 102.19 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -3814,7 +5975,7 @@ Time spent doing total step percent - Task times cpu: 1979.8s wall: 1979.8s + Task times cpu: 1278.3s wall: 1278.3s NWChem Input Module @@ -3826,17 +5987,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3847,9 +5997,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 281 24 current total bytes 0 0 - maximum total bytes 329959432 109801128 - maximum total K-bytes 329960 109802 - maximum total M-bytes 330 110 + maximum total bytes 165259464 54902568 + maximum total K-bytes 165260 54903 + maximum total M-bytes 166 55 CITATION @@ -3905,4 +6055,4 @@ MA usage statistics: 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: 3165.0s wall: 3165.0s + Total times cpu: 1893.4s wall: 1893.4s