From 3d605b1fc0ed2a38eea1c86c84fe685c1a663ba3 Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Mon, 1 Nov 2010 22:26:27 +0000 Subject: [PATCH] Update output to match 6.0 release --- QA/tests/dft_sicoep_h2/dft_sicoep_h2.out | 366 ++++---- QA/tests/dft_sicperth2o/dft_sicperth2o.out | 555 ++++++------ QA/tests/qmmm_esp0/qmmm_esp0.out | 481 +++++----- .../tce_eomccsd_dplot/dplot_eomccsd.output | 835 +++++++++--------- 4 files changed, 1065 insertions(+), 1172 deletions(-) diff --git a/QA/tests/dft_sicoep_h2/dft_sicoep_h2.out b/QA/tests/dft_sicoep_h2/dft_sicoep_h2.out index 0f528fc0bf..6a70e7d4c0 100644 --- a/QA/tests/dft_sicoep_h2/dft_sicoep_h2.out +++ b/QA/tests/dft_sicoep_h2/dft_sicoep_h2.out @@ -1,5 +1,6 @@ +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS argument 1 = dft_sicoep_h2.nw -0 using localhost hostname @@ -38,7 +39,7 @@ task dft energy - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -46,78 +47,43 @@ task dft energy Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = pasta - program = /home/edo/nwchem/bin/LINUX/nwchem - date = Tue Nov 21 18:14:08 2000 + hostname = cu0login1 + program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem + date = Mon Nov 1 15:15:30 2010 - compiled = Tue Nov 21 18:13:10 PST 2000 - source = /home/edo/nwchem - nwchem branch = Development + compiled = Thu_Oct_28_07:10:53_2010 + source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ + nwchem branch = 6.0 input = dft_sicoep_h2.nw prefix = h2_sicoep. data base = ./h2_sicoep.db status = startup - nproc = 1 + nproc = 1 time left = -1s @@ -125,12 +91,12 @@ task dft energy Memory information ------------------ - heap = 8847354 doubles = 70.8 Mbytes - stack = 2949107 doubles = 23.6 Mbytes - global = 11796484 doubles = 94.4 Mbytes (within heap+stack) - total = 11796461 doubles = 94.4 Mbytes - verify = yes - hardfail = no + heap = 104857601 doubles = 800.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) + total = 419430402 doubles = 3200.0 Mbytes + verify = yes + hardfail = no Directory information @@ -146,18 +112,13 @@ task dft energy ------------------- - h2_sicoep - --------- - + h2_sicoep + --------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - ------ - auto-z - ------ - Geometry "geometry" -> "" ------------------------- @@ -196,20 +157,13 @@ task dft energy 1 + XYZ format geometry + ------------------- + 2 + geometry + H 0.00000000 0.00000000 0.37000000 + H 0.00000000 0.00000000 -0.37000000 - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 0.74000 - - warning:::::::::::::: from_nwchemrc - NWCHEM_BASIS_LIBRARY set to: - but file does not exist ! - using compiled in library Basis "ao basis" -> "" (spherical) ----- H (Hydrogen) @@ -231,6 +185,7 @@ task dft energy H DZ (Dunning) 2 2 2s + NWChem DFT Module ----------------- @@ -238,6 +193,7 @@ task dft energy h2_sicoep + Caching 1-el integrals General Information ------------------- @@ -253,14 +209,14 @@ task dft energy Maximum number of iterations: 30 AO basis - number of functions: 4 number of shells: 4 - Convergence on energy requested: 0.10E-05 - Convergence on density requested: 0.10E-04 - Convergence on gradient requested: 0.50E-03 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- - Slater Exchange Functional 1.00 local - VWN V Correlation Functional 1.00 local + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local SIC/OEP without localized orbitals @@ -281,11 +237,11 @@ task dft energy Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.50E-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping(70%) Levelshifting(0.5) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters @@ -293,14 +249,12 @@ task dft energy Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10E-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10E-09 - Spatial weight screening/radius(au): 0.12E+02 + Schwarz screening/accCoul: 1.00D-08 - Skipping SCF linear dependence check. Superposition of Atomic Density Guess ------------------------------------- @@ -329,112 +283,124 @@ task dft energy 1 ag 2 b1u 3 ag 4 b1u - Time prior to 1st pass: 0.4 + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 - #quartets = 3.700E+01 #integrals = 3.700E+01 #direct = 0.0% #cached =100.0% + #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% Integral file = ./h2_sicoep.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7907 + Max. records in memory = 2 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./h2_sicoep.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. records in file = 42170 + Max. records in memory = 8 Max. recs in file = 44841235 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 8.62 8616362 - Stack Space remaining (MW): 2.95 2948952 + Heap Space remaining (MW): 104.63 104627568 + Stack Space remaining (MW): 104.86 104857452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=70,ls=0.0,diis 1 -1.1310554000 -1.85E+00 1.23E-02 2.92E-03 0.5 - d=70,ls=0.0,diis 2 -1.1312593946 -2.04E-04 6.28E-03 1.16E-03 0.5 - Starting SIC by orbital.. - Orbital 1 - SIC approximation in Coulomb term - MAXERR 4.39037251E-10 - MAXRELERR 4.18802786E-09 - tot_sic_coul, tot_sic_xc, tot_sic: -0.652665577 0.608599207 -0.0440663698 + d= 0,ls=0.0,diis 1 -1.1310554038 -1.85D+00 1.23D-02 2.92D-03 0.1 + d= 0,ls=0.0,diis 2 -1.1316150873 -5.60D-04 2.35D-03 1.60D-04 0.1 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 3 -1.1754516771 -4.42E-02 4.07E-03 4.19E-03 3.8 + d= 0,ls=0.0,diis 3 -1.1316476204 -3.25D-05 1.37D-09 5.43D-17 0.1 Starting SIC by orbital.. - Orbital 1 + Orbital 1 SIC approximation in Coulomb term - tot_sic_coul, tot_sic_xc, tot_sic: -0.644026242 0.600546438 -0.0434798047 + tot_sic_coul, tot_sic_xc, tot_sic: -0.6526596329736013 + 0.6085936654696920 -4.4065967503909342E-002 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 4 -1.1747016085 7.50E-04 2.49E-02 5.97E-03 5.4 + d= 0,ls=0.0,diis 4 -1.1757135879 -4.41D-02 1.37D-09 9.95D-04 0.7 Starting SIC by orbital.. - Orbital 1 + Orbital 1 SIC approximation in Coulomb term - tot_sic_coul, tot_sic_xc, tot_sic: -0.66949443 0.624297279 -0.045197151 + tot_sic_coul, tot_sic_xc, tot_sic: -0.6526596315765993 + 0.6085936641672020 -4.4065967409397389E-002 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 5 -1.1752712587 -5.70E-04 1.06E-02 3.15E-03 6.9 - Starting SIC by orbital.. - Orbital 1 - SIC approximation in Coulomb term - tot_sic_coul, tot_sic_xc, tot_sic: -0.658678385 0.614206224 -0.0444721615 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 6 -1.1759163217 -6.45E-04 5.31E-06 8.07E-10 8.4 + d= 0,ls=0.0,diis 5 -1.1757135878 9.45D-11 7.11D-03 9.95D-04 1.0 Starting SIC by orbital.. - Orbital 1 + Orbital 1 SIC approximation in Coulomb term - tot_sic_coul, tot_sic_xc, tot_sic: -0.658672949 0.614201153 -0.0444717954 + tot_sic_coul, tot_sic_xc, tot_sic: -0.6599372736506710 + 0.6153804027708804 -4.4556870879790655E-002 + d= 0,ls=0.0,diis 6 -1.1759074308 -1.94D-04 1.23D-03 4.36D-05 1.2 + Starting SIC by orbital.. + Orbital 1 + SIC approximation in Coulomb term + tot_sic_coul, tot_sic_xc, tot_sic: -0.6586732118027181 + 0.6142013987601629 -4.4471813042555208E-002 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 7 -1.1759163218 -1.62E-10 1.85E-09 9.84E-17 9.9 + d= 0,ls=0.0,diis 7 -1.1759163219 -8.89D-06 2.55D-07 1.86D-12 1.4 Starting SIC by orbital.. - Orbital 1 + Orbital 1 SIC approximation in Coulomb term - tot_sic_coul, tot_sic_xc, tot_sic: -0.658672951 0.614201155 -0.0444717956 + tot_sic_coul, tot_sic_xc, tot_sic: -0.6586729505352246 + 0.6142011550821737 -4.4471795453050911E-002 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 8 -1.1759163219 -2.58D-13 1.08D-11 3.35D-21 1.6 - Total DFT energy = -1.175916321846 - One electron energy = -2.500325197923 - Coulomb energy = 1.317345901033 - Exchange-Corr. energy = -0.708041415496 - Nuclear repulsion energy = 0.715104390540 + Total DFT energy = -1.175916321855 + One electron energy = -2.500325197940 + Coulomb energy = 1.317345901070 + Exchange-Corr. energy = -0.708041415525 + Nuclear repulsion energy = 0.715104390540 - Numeric. integr. density = 1.999999946786 + Numeric. integr. density = 1.999999947139 - Total iterative time = 11.0s + Total iterative time = 1.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000E+00 E=-6.197841E-01 Symmetry=ag - MO Center= 0.0E+00, 0.0E+00, 3.2E-16, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-6.197841D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, -1.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.317741 2 H s 1 0.317741 1 H s - 2 0.277668 1 H s 4 0.277668 2 H s + 1 -0.317741 1 H s 3 -0.317741 2 H s + 4 -0.277668 2 H s 2 -0.277668 1 H s - Vector 2 Occ=0.000000E+00 E=-1.293659E-01 Symmetry=b1u - MO Center= 0.0E+00, 0.0E+00, 3.3E-16, r^2= 1.7E+00 + Vector 2 Occ=0.000000D+00 E=-1.293659D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 2.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.543399 1 H s 4 1.543399 2 H s - 3 0.193961 2 H s 1 -0.193961 1 H s + 2 1.543399 1 H s 4 -1.543399 2 H s + 1 0.193961 1 H s 3 -0.193961 2 H s - Vector 3 Occ=0.000000E+00 E= 3.939615E-01 Symmetry=ag - MO Center= 0.0E+00, 0.0E+00, -5.2E-16, r^2= 1.5E+00 + Vector 3 Occ=0.000000D+00 E= 3.939615D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, -5.3D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.804804 1 H s 3 -0.804804 2 H s - 4 0.716010 2 H s 2 0.716010 1 H s + 3 0.804804 2 H s 1 0.804804 1 H s + 4 -0.716010 2 H s 2 -0.716010 1 H s - Vector 4 Occ=0.000000E+00 E= 9.275697E-01 Symmetry=b1u - MO Center= 0.0E+00, 0.0E+00, 1.0E-16, r^2= 1.1E+00 + Vector 4 Occ=0.000000D+00 E= 9.275696D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, -2.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.483313 1 H s 4 1.483313 2 H s - 1 1.135934 1 H s 3 -1.135934 2 H s + 3 -1.135934 2 H s 1 1.135934 1 H s + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.985408360325 0.000000000000 0.000000000000 + 0.000000000000 0.985408360325 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- @@ -457,22 +423,7 @@ task dft energy Parallel integral file used 1 records with 0 large values ------------------------------------------------------------- -EAF file 0: "./h2_sicoep.gridpts.0" size=98312 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 0 0 0 0 - data(b): 9.83e+04 0.00e+00 0.00e+00 0.00e+00 - time(s): 6.70e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 1.47e+02 0.00e+00 ------------------------------------------------------------- - - - Parallel grid_pts file used 1 records - - - Task times cpu: 11.1s wall: 11.6s + Task times cpu: 1.6s wall: 2.0s NWChem Input Module @@ -489,10 +440,11 @@ rate(mb/s): 1.47e+02 0.00e+00 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 183 183 8132 538 3891 0 0 0 -bytes total: 2.26e+05 2.91e+04 1.37e+05 0.00e+00 0.00e+00 0.00e+00 +calls: 225 225 4391 540 2127 0 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 1.61e+05 3.54e+04 8.39e+04 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: 4736 bytes +Max memory consumed for GA by this process: 4992 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -502,60 +454,40 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 60 46 + maximum number of blocks 24 53 current total bytes 0 0 - maximum total bytes 1849876 14488028 - maximum total K-bytes 1850 14489 - maximum total M-bytes 2 15 - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0" (2000), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + maximum total bytes 1840264 22509744 + maximum total K-bytes 1841 22510 + maximum total M-bytes 2 23 CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation 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 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.; - Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.; - Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.; - Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; - Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; - Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G; - Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.; - Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0" (1999), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 11.4s wall: 11.9s + Total times cpu: 1.6s wall: 2.2s diff --git a/QA/tests/dft_sicperth2o/dft_sicperth2o.out b/QA/tests/dft_sicperth2o/dft_sicperth2o.out index 6dcf8f38c4..41199189e5 100644 --- a/QA/tests/dft_sicperth2o/dft_sicperth2o.out +++ b/QA/tests/dft_sicperth2o/dft_sicperth2o.out @@ -1,10 +1,44 @@ +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS argument 1 = dft_sicperth2o.nw -0 using localhost hostname + + + +============================== echo of input deck ============================== +echo + +title "h2o_sicpert" + +start h2o_sicpert + + +geometry units au + O 0 0 0 + H 0 1.430 -1.107 + H 0 -1.430 -1.107 +end + + +basis + O library 6-31g* + H library 6-31g* +end + +dft + xc slater 1.0 vwn_5 1.0 + mult 1 + sic perturbative +end + +task dft energy +================================================================================ + + - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -12,78 +46,43 @@ Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = pasta - program = /home/edo/nwchem/bin/LINUX/nwchem - date = Tue Nov 21 18:19:28 2000 + hostname = cu0login1 + program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem + date = Mon Nov 1 15:14:40 2010 - compiled = Tue Nov 21 18:13:10 PST 2000 - source = /home/edo/nwchem - nwchem branch = Development + compiled = Thu_Oct_28_07:10:53_2010 + source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ + nwchem branch = 6.0 input = dft_sicperth2o.nw prefix = h2o_sicpert. data base = ./h2o_sicpert.db status = startup - nproc = 1 + nproc = 1 time left = -1s @@ -91,12 +90,12 @@ Memory information ------------------ - heap = 8847354 doubles = 70.8 Mbytes - stack = 2949107 doubles = 23.6 Mbytes - global = 11796484 doubles = 94.4 Mbytes (within heap+stack) - total = 11796461 doubles = 94.4 Mbytes - verify = yes - hardfail = no + heap = 104857601 doubles = 800.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) + total = 419430402 doubles = 3200.0 Mbytes + verify = yes + hardfail = no Directory information @@ -112,9 +111,9 @@ ------------------- - h2o_sicpert - ----------- - + h2o_sicpert + ----------- + C2V symmetry detected ------ auto-z @@ -129,8 +128,8 @@ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 - 2 H 1.0000 0.00000000 1.43000000 -0.88560000 - 3 H 1.0000 0.00000000 -1.43000000 -0.88560000 + 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 + 3 H 1.0000 1.43000000 0.00000000 -0.88560000 Atomic Mass ----------- @@ -147,6 +146,18 @@ ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + Z-matrix (autoz) @@ -160,6 +171,15 @@ 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11715984 + H -0.75672347 0.00000000 -0.46863937 + H 0.75672347 0.00000000 -0.46863937 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -185,10 +205,6 @@ - warning:::::::::::::: from_nwchemrc - NWCHEM_BASIS_LIBRARY set to: - but file does not exist ! - using compiled in library Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -236,6 +252,7 @@ H 6-31g* 2 2 2s + NWChem DFT Module ----------------- @@ -243,6 +260,7 @@ h2o_sicpert + Caching 1-el integrals General Information ------------------- @@ -254,18 +272,18 @@ Beta electrons : 5 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 AO basis - number of functions: 19 number of shells: 10 - Convergence on energy requested: 0.10E-05 - Convergence on density requested: 0.10E-04 - Convergence on gradient requested: 0.50E-03 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- - Slater Exchange Functional 1.00 local - VWN V Correlation Functional 1.00 local + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local SIC perturbative approximation @@ -279,7 +297,7 @@ O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on - Number of quadrature shells: 139 + Number of quadrature shells: 94 Spatial weights used: Erf1 Convergence Information @@ -287,11 +305,11 @@ Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.50E-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping(70%) Levelshifting(0.5) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters @@ -299,14 +317,12 @@ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10E-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10E-09 - Spatial weight screening/radius(au): 0.15E+02 + Schwarz screening/accCoul: 1.00D-08 - Skipping SCF linear dependence check. Superposition of Atomic Density Guess ------------------------------------- @@ -322,189 +338,228 @@ HOMO = -0.470482 LUMO = 0.114886 - Time prior to 1st pass: 0.6 - #quartets = 1.540E+03 #integrals = 8.874E+03 #direct = 0.0% #cached =100.0% + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% Integral file = ./h2o_sicpert.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7907 + Max. records in memory = 2 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./h2o_sicpert.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. records in file = 42170 + Max. records in memory = 16 Max. recs in file = 44844720 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 8.42 8420442 - Stack Space remaining (MW): 2.95 2948872 + Heap Space remaining (MW): 104.53 104528310 + Stack Space remaining (MW): 104.86 104857358 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=70,ls=0.0,diis 1 -75.8064261166 -8.50E+01 4.91E-02 5.71E-01 1.4 - d=70,ls=0.0,diis 2 -75.8203558012 -1.39E-02 1.06E-02 1.44E-01 1.8 - d= 0,ls=0.0,diis 3 -75.8266414198 -6.29E-03 8.68E-03 8.25E-02 2.3 - d= 0,ls=0.0,diis 4 -75.8442892454 -1.76E-02 5.78E-04 4.18E-04 2.9 - d= 0,ls=0.0,diis 5 -75.8443299919 -4.07E-05 3.91E-05 1.67E-06 3.4 - d= 0,ls=0.0,diis 6 -75.8443302112 -2.19E-07 2.29E-06 2.45E-09 4.0 + d= 0,ls=0.0,diis 1 -75.8064260734 -8.50D+01 4.91D-02 5.71D-01 0.3 + d= 0,ls=0.0,diis 2 -75.7726972111 3.37D-02 3.07D-02 7.89D-01 0.3 + d= 0,ls=0.0,diis 3 -75.8393893649 -6.67D-02 5.49D-03 5.68D-02 0.4 + d= 0,ls=0.0,diis 4 -75.8442900188 -4.90D-03 6.31D-04 3.95D-04 0.4 + d= 0,ls=0.0,diis 5 -75.8443301483 -4.01D-05 4.80D-05 4.46D-07 0.4 + d= 0,ls=0.0,diis 6 -75.8443302110 -6.28D-08 4.82D-06 2.98D-08 0.4 Foster-Boys orbital localization for the SIC approximation ---------------------------------------------------------- iter Max. dipole2 Mean dipole2 Converge ---- ------------ ------------ --------- - 1 0.17011405 0.06595702 0.00E+00 - 2 0.80521936 0.51639710 7.85E-01 - 3 0.76888080 0.52386367 1.01E-01 - 4 0.77701000 0.52431363 2.12E-02 - 5 0.77610114 0.52432970 3.86E-03 - 6 0.77606903 0.52433051 1.05E-03 - 7 0.77603727 0.52433055 2.03E-04 - 8 0.77603312 0.52433055 4.36E-05 - 9 0.77603222 0.52433055 9.12E-06 - 10 0.77603209 0.52433055 2.04E-06 - 11 0.77603207 0.52433055 4.74E-07 - 12 0.77603207 0.52433055 1.15E-07 - 13 0.77603207 0.52433055 2.89E-08 - 14 0.77603207 0.52433055 6.45E-09 + 1 0.17011403 0.06595715 0.00D+00 + 2 0.80522128 0.51639801 7.85D-01 + 3 0.76888279 0.52386459 1.01D-01 + 4 0.77701197 0.52431454 2.12D-02 + 5 0.77610311 0.52433061 3.86D-03 + 6 0.77607100 0.52433143 1.05D-03 + 7 0.77603924 0.52433146 2.03D-04 + 8 0.77603509 0.52433146 4.36D-05 + 9 0.77603419 0.52433146 9.12D-06 + 10 0.77603407 0.52433146 2.04D-06 + 11 0.77603405 0.52433146 4.74D-07 + 12 0.77603404 0.52433146 1.15D-07 + 13 0.77603404 0.52433146 2.89D-08 + 14 0.77603404 0.52433146 6.45D-09 - 5 1( 0.68) 2( 0.33) 3(-0.01) - 4 1( 1.02) 2(-0.01) 3(-0.01) - 3 1( 0.68) 3( 0.33) 2(-0.01) - 2 1( 1.02) 2(-0.01) 3(-0.01) + 5 1( 0.68) 3( 0.33) 2(-0.01) + 4 1( 1.02) 3(-0.01) 2(-0.01) + 3 1( 0.68) 2( 0.33) 3(-0.01) + 2 1( 1.02) 3(-0.01) 2(-0.01) 1 1( 1.00) + WARNING: error on integrated density = 0.73D+00 + greater than required accuracy of 0.10D-05 + WARNING: error on integrated density = 0.64D+00 + greater than required accuracy of 0.10D-05 + WARNING: error on integrated density = 0.73D+00 + greater than required accuracy of 0.10D-05 + WARNING: error on integrated density = 0.64D+00 + greater than required accuracy of 0.10D-05 - Total DFT energy = -76.619647724665 - One electron energy = -123.070779521990 - Coulomb energy = 46.799681349309 - Exchange-Corr. energy = -9.545747992181 - Nuclear repulsion energy = 9.197198440198 + Total DFT energy = -76.619647546251 + One electron energy = -123.070443599925 + Coulomb energy = 46.799304611346 + Exchange-Corr. energy = -9.545706997870 + Nuclear repulsion energy = 9.197198440198 - Numeric. integr. density = 10.000001224951 + Numeric. integr. density = 10.000001227661 - Total iterative time = 8.3s + Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-9.033293E-01 - MO Center= -2.7E-01, 2.8E-10, 2.7E-01, r^2= 4.8E-01 + Vector 1 Occ=2.000000D+00 E=-1.859871D+01 Symmetry=a1 + MO Center= -1.7D-11, -2.0D-11, 1.2D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.452319 1 O px 6 -0.413832 1 O s - 7 0.361508 1 O px 5 -0.281295 1 O pz - 2 -0.276420 1 O s 9 -0.203685 1 O pz + 1 1.006198 1 O s - Vector 3 Occ=2.000000E+00 E=-4.677000E-01 - MO Center= 1.2E-09, -4.1E-01, -2.2E-01, r^2= 4.8E-01 + Vector 2 Occ=2.000000D+00 E=-9.033272D-01 Symmetry=a1 + MO Center= 6.3D-10, 2.7D-01, 2.7D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.370083 1 O py 18 0.298811 3 H s - 5 -0.288546 1 O pz 2 0.211431 1 O s - 8 -0.188840 1 O py 9 -0.178157 1 O pz + 4 -0.452319 1 O py 6 -0.413833 1 O s + 8 -0.361509 1 O py 5 -0.281295 1 O pz + 2 -0.276419 1 O s 9 -0.203685 1 O pz - Vector 4 Occ=2.000000E+00 E=-3.107472E-01 - MO Center= 2.7E-01, 3.8E-10, 2.7E-01, r^2= 4.8E-01 + Vector 3 Occ=2.000000D+00 E=-4.676981D-01 Symmetry=b1 + MO Center= -4.1D-01, -5.7D-10, -2.2D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.452319 1 O px 6 0.413832 1 O s - 7 0.361508 1 O px 5 0.281295 1 O pz - 2 0.276420 1 O s 9 0.203685 1 O pz + 3 -0.370082 1 O px 16 0.298811 2 H s + 5 -0.288545 1 O pz 2 0.211431 1 O s + 7 -0.188840 1 O px 9 -0.178157 1 O pz - Vector 5 Occ=2.000000E+00 E=-2.310760E-01 - MO Center= 1.1E-09, 4.1E-01, -2.2E-01, r^2= 4.8E-01 + Vector 4 Occ=2.000000D+00 E=-3.107451D-01 Symmetry=a1 + MO Center= 1.9D-10, -2.7D-01, 2.7D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.370083 1 O py 16 -0.298811 2 H s - 5 0.288546 1 O pz 2 -0.211431 1 O s - 8 -0.188840 1 O py 9 0.178157 1 O pz + 4 0.452319 1 O py 6 -0.413833 1 O s + 8 0.361509 1 O py 5 -0.281295 1 O pz + 2 -0.276419 1 O s 9 -0.203685 1 O pz - Vector 6 Occ=0.000000E+00 E= 4.307171E-02 - MO Center= -4.8E-11, 1.6E-08, -6.1E-01, r^2= 2.4E+00 + Vector 5 Occ=2.000000D+00 E=-2.310741D-01 Symmetry=b2 + MO Center= 4.1D-01, -1.2D-09, -2.2D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.225276 1 O s 17 -0.958356 2 H s - 19 -0.958356 3 H s 9 -0.450994 1 O pz - 5 -0.290188 1 O pz + 3 -0.370082 1 O px 18 -0.298811 3 H s + 5 0.288545 1 O pz 2 -0.211431 1 O s + 7 -0.188840 1 O px 9 0.178157 1 O pz - Vector 7 Occ=0.000000E+00 E= 1.268034E-01 - MO Center= -1.4E-12, -1.7E-08, -5.5E-01, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E= 4.307299D-02 Symmetry=a1 + MO Center= -5.6D-17, 3.3D-18, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.267590 3 H s 17 -1.267590 2 H s - 8 0.737671 1 O py 4 0.434737 1 O py + 6 -1.225275 1 O s 17 0.958356 2 H s + 19 0.958356 3 H s 9 0.450994 1 O pz + 5 0.290188 1 O pz - Vector 8 Occ=0.000000E+00 E= 7.441806E-01 - MO Center= -8.4E-13, 6.5E-09, -1.3E-01, r^2= 1.6E+00 + Vector 7 Occ=0.000000D+00 E= 1.268050D-01 Symmetry=b1 + MO Center= -1.1D-16, 2.9D-20, -5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.836553 2 H s 18 -0.836553 3 H s - 17 -0.637351 2 H s 19 0.637351 3 H s - 8 -0.461448 1 O py 14 -0.354794 1 O dyz - 4 -0.153146 1 O py + 17 -1.267590 2 H s 19 1.267590 3 H s + 7 -0.737671 1 O px 3 -0.434737 1 O px - Vector 9 Occ=0.000000E+00 E= 8.119752E-01 - MO Center= 2.9E-10, -5.2E-09, 1.9E-01, r^2= 1.2E+00 + Vector 8 Occ=0.000000D+00 E= 7.441819D-01 Symmetry=b1 + MO Center= 8.0D-16, 3.7D-17, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.873247 1 O pz 9 -0.703789 1 O pz - 18 0.468273 3 H s 16 0.468273 2 H s - 19 -0.395470 3 H s 17 -0.395470 2 H s - 6 -0.303485 1 O s 13 0.191802 1 O dyy - 2 0.154852 1 O s + 18 -0.836553 3 H s 16 0.836553 2 H s + 19 0.637350 3 H s 17 -0.637350 2 H s + 7 0.461450 1 O px 12 0.354794 1 O dxz + 3 0.153145 1 O px - Vector 10 Occ=0.000000E+00 E= 8.285020E-01 - MO Center= -4.6E-10, 2.2E-11, 1.1E-01, r^2= 1.1E+00 + Vector 9 Occ=0.000000D+00 E= 8.119768D-01 Symmetry=a1 + MO Center= -6.5D-16, -2.5D-16, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.036005 1 O px 3 0.962706 1 O px + 5 -0.873247 1 O pz 9 0.703785 1 O pz + 16 -0.468276 2 H s 18 -0.468276 3 H s + 17 0.395472 2 H s 19 0.395472 3 H s + 6 0.303482 1 O s 10 -0.191802 1 O dxx + 2 -0.154850 1 O s - Vector 11 Occ=0.000000E+00 E= 8.536412E-01 - MO Center= 9.2E-11, 1.1E-09, -9.5E-02, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 8.285036D-01 Symmetry=b2 + MO Center= -3.9D-17, -5.8D-17, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.203930 1 O s 2 0.773779 1 O s - 18 -0.716499 3 H s 16 -0.716499 2 H s - 9 -0.658424 1 O pz 17 0.527309 2 H s - 19 0.527309 3 H s 10 0.334912 1 O dxx - 5 0.265480 1 O pz 15 0.238901 1 O dzz + 8 1.036005 1 O py 4 -0.962707 1 O py - Vector 12 Occ=0.000000E+00 E= 9.992147E-01 - MO Center= 1.3E-11, -8.0E-10, 7.5E-02, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 8.536425D-01 Symmetry=a1 + MO Center= -7.5D-16, 3.0D-16, -9.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.654835 1 O py 17 0.986284 2 H s - 19 -0.986284 3 H s 4 0.982196 1 O py + 6 1.203930 1 O s 2 -0.773779 1 O s + 16 0.716498 2 H s 18 0.716498 3 H s + 9 0.658427 1 O pz 17 -0.527307 2 H s + 19 -0.527307 3 H s 13 -0.334912 1 O dyy + 5 -0.265484 1 O pz 15 -0.238902 1 O dzz - Vector 13 Occ=0.000000E+00 E= 1.136703E+00 - MO Center= 1.2E-10, -2.1E-09, -3.6E-01, r^2= 1.5E+00 + Vector 12 Occ=0.000000D+00 E= 9.992165D-01 Symmetry=b1 + MO Center= 1.9D-15, -3.1D-17, 7.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -3.688574 1 O s 2 1.498678 1 O s - 9 1.063689 1 O pz 19 0.813591 3 H s - 17 0.813591 2 H s 13 0.662793 1 O dyy - 15 0.387511 1 O dzz 5 -0.363887 1 O pz - 16 0.330566 2 H s 18 0.330566 3 H s + 7 -1.654834 1 O px 19 0.986284 3 H s + 17 -0.986284 2 H s 3 0.982196 1 O px - Vector 14 Occ=0.000000E+00 E= 1.658911E+00 - MO Center= 8.0E-12, -8.5E-11, 1.7E-01, r^2= 6.2E-01 + Vector 13 Occ=0.000000D+00 E= 1.136704D+00 Symmetry=a1 + MO Center= -1.9D-15, 7.6D-17, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.010085 1 O dzz 13 -0.579930 1 O dyy - 10 -0.358379 1 O dxx 6 -0.280322 1 O s - 9 0.155855 1 O pz + 6 3.688575 1 O s 2 -1.498679 1 O s + 9 -1.063689 1 O pz 17 -0.813591 2 H s + 19 -0.813591 3 H s 10 -0.662793 1 O dxx + 15 -0.387511 1 O dzz 5 0.363887 1 O pz + 18 -0.330566 3 H s 16 -0.330566 2 H s - Vector 15 Occ=0.000000E+00 E= 1.673459E+00 - MO Center= -1.1E-11, -2.4E-10, 1.2E-01, r^2= 6.1E-01 + Vector 14 Occ=0.000000D+00 E= 1.658913D+00 Symmetry=a1 + MO Center= -5.4D-17, 1.3D-16, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy + 15 -1.010085 1 O dzz 10 0.579930 1 O dxx + 13 0.358379 1 O dyy 6 0.280321 1 O s + 9 -0.155854 1 O pz + Vector 15 Occ=0.000000D+00 E= 1.673461D+00 Symmetry=a2 + MO Center= 3.5D-16, -3.9D-18, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -1.732051 1 O dxy + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09751021 + + moments of inertia (a.u.) + ------------------ + 2.193637940261 0.000000000000 0.000000000000 + 0.000000000000 6.315440625261 0.000000000000 + 0.000000000000 0.000000000000 4.121802685000 Multipole analysis of the density --------------------------------- @@ -515,35 +570,20 @@ 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.836394 -0.418197 -0.418197 0.000000 + 1 0 0 1 -0.836391 -0.418195 -0.418195 0.000000 - 2 2 0 0 -5.383471 -2.691736 -2.691736 0.000000 + 2 2 0 0 -3.178118 -3.633959 -3.633959 4.089800 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.178106 -3.633953 -3.633953 4.089800 + 2 0 2 0 -5.383478 -2.691739 -2.691739 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.494251 -3.227485 -3.227485 1.960718 + 2 0 0 2 -4.494260 -3.227489 -3.227489 1.960718 Parallel integral file used 1 records with 0 large values ------------------------------------------------------------- -EAF file 0: "./h2o_sicpert.gridpts.0" size=1179744 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 12 0 0 0 0 - data(b): 1.18e+06 0.00e+00 0.00e+00 0.00e+00 - time(s): 7.94e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 1.49e+02 0.00e+00 ------------------------------------------------------------- - - - Parallel grid_pts file used 12 records - - - Task times cpu: 8.7s wall: 9.3s + Task times cpu: 0.5s wall: 1.1s NWChem Input Module @@ -560,10 +600,11 @@ rate(mb/s): 1.49e+02 0.00e+00 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 95 95 1.01e+04 3367 1.41e+04 0 0 0 -bytes total: 3.74e+06 5.37e+05 4.67e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 170 170 6961 3238 3558 0 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 2.58e+06 7.50e+05 1.58e+06 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: 106856 bytes +Max memory consumed for GA by this process: 112632 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -573,60 +614,40 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 57 41 + maximum number of blocks 24 51 current total bytes 0 0 - maximum total bytes 3432572 14488668 - maximum total K-bytes 3433 14489 - maximum total M-bytes 4 15 - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0" (2000), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + maximum total bytes 2634192 22510536 + maximum total K-bytes 2635 22511 + maximum total M-bytes 3 23 CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation 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 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.; - Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.; - Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.; - Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; - Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; - Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G; - Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.; - Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0" (1999), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 9.0s wall: 9.6s + Total times cpu: 0.5s wall: 1.4s diff --git a/QA/tests/qmmm_esp0/qmmm_esp0.out b/QA/tests/qmmm_esp0/qmmm_esp0.out index 612ad32514..0b580c1da4 100644 --- a/QA/tests/qmmm_esp0/qmmm_esp0.out +++ b/QA/tests/qmmm_esp0/qmmm_esp0.out @@ -1,3 +1,5 @@ +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS argument 1 = qmmm_esp0.nw @@ -46,7 +48,7 @@ task qmmm esp - Northwest Computational Chemistry Package (NWChem) 4.7 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -54,79 +56,43 @@ task qmmm esp Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = colibry - program = /home/marat/codes/nwchem/bin/LINUX/nwchem - date = Thu Apr 6 16:37:28 2006 + hostname = cu0login1 + program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem + date = Mon Nov 1 15:20:50 2010 - compiled = Sun Mar 12 23:20:18 PST 2006 - source = /home/marat/codes/nwchem - nwchem branch = Development + compiled = Thu_Oct_28_07:10:53_2010 + source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ + nwchem branch = 6.0 input = qmmm_esp0.nw prefix = lys. data base = ./lys.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -134,12 +100,12 @@ task qmmm esp Memory information ------------------ - heap = 26214401 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857602 doubles = 800.0 Mbytes - verify = yes - hardfail = no + heap = 26214401 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857602 doubles = 800.0 Mbytes + verify = yes + hardfail = no Directory information @@ -157,9 +123,6 @@ task qmmm esp QM/MM of Lys monomer -------------------- - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -294,7 +257,7 @@ task qmmm esp -------------------------- operation task:operation energy reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!! - bqzone radius qmmm:bqzone 1.800000 + bqzone radius qmmm:bqzone 18.000000 excluded bq's qmmm:bq_exclude none link atom type qmmm:linkatm hydrogens optimization method qmmm:optimization bfgs @@ -303,13 +266,14 @@ task qmmm esp ------------------------------------------------------ - Force field is amber - number of quantum atoms 4 - Total number of Bq charges 20 - Number of solute Bq charges 20 - Number of solvent Bq charges 0 - Total Bq charge: 1.3618 - Total number of active Bq charges 20 + number of quantum atoms 4 + Total number of Bq charges 20 + Number of solute Bq charges 20 + Number of solvent Bq charges 0 + Total Bq charge: 1.361800000000000 + Total number of active Bq charges 20 + frozen_density,esp F F + NWChem DFT Module ----------------- @@ -333,9 +297,9 @@ task qmmm esp Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -361,7 +325,7 @@ task qmmm esp Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -373,20 +337,21 @@ task qmmm esp Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.58E+01 + Schwarz screening/accCoul: 1.00D-08 - Bq nuclear interaction energy is 1.63637425 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -56.28666840 - Bq nuclear interaction energy is 1.63637425 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 Renormalizing density from 11.00 to 10 @@ -399,105 +364,116 @@ task qmmm esp HOMO = -1.226353 LUMO = -0.447751 - Bq nuclear interaction energy is 1.63637425 - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 68087 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 - -File balance: exchanges= 0 moved= 0 time= 0.0 - - Bq nuclear interaction energy is 1.63637425 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 19 Max. recs in file = 363109 + Max. records in memory = 37 Max. recs in file = 44834395 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 21 - Stack Space remaining (MW): 26.21 26209366 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 26.21 26207392 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.0228140404 -7.26E+01 6.74E-02 2.65E+00 1.1 - Bq nuclear interaction energy is 1.63637425 - d= 0,ls=0.0,diis 2 -55.5808181602 4.42E-01 5.16E-02 5.37E+00 1.3 - Bq nuclear interaction energy is 1.63637425 - d= 0,ls=0.0,diis 3 -56.2294244862 -6.49E-01 5.99E-03 1.12E-01 1.6 - Bq nuclear interaction energy is 1.63637425 - d= 0,ls=0.0,diis 4 -56.2416456467 -1.22E-02 5.86E-04 5.06E-04 1.9 - Bq nuclear interaction energy is 1.63637425 - d= 0,ls=0.0,diis 5 -56.2417066105 -6.10E-05 1.89E-05 3.29E-07 2.1 - Bq nuclear interaction energy is 1.63637425 - d= 0,ls=0.0,diis 6 -56.2417066487 -3.82E-08 3.53E-06 9.37E-09 2.4 - Bq nuclear interaction energy is 1.63637425 + d= 0,ls=0.0,diis 1 -56.0228140544 -7.26D+01 6.74D-02 2.65D+00 0.7 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 + d= 0,ls=0.0,diis 2 -55.5808184013 4.42D-01 5.16D-02 5.37D+00 0.9 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 + d= 0,ls=0.0,diis 3 -56.2294244893 -6.49D-01 5.99D-03 1.12D-01 1.1 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 + d= 0,ls=0.0,diis 4 -56.2416456468 -1.22D-02 5.86D-04 5.06D-04 1.3 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 + d= 0,ls=0.0,diis 5 -56.2417066105 -6.10D-05 1.89D-05 3.29D-07 1.5 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 + d= 0,ls=0.0,diis 6 -56.2417066487 -3.82D-08 3.53D-06 9.37D-09 1.6 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 - Total DFT energy = -56.241706648691 - One electron energy = -103.936494934499 - Coulomb energy = 38.590966073712 - Exchange-Corr. energy = -7.470206671297 + Total DFT energy = -56.241706648689 + One electron energy = -103.936494934256 + Coulomb energy = 38.590966073439 + Exchange-Corr. energy = -7.470206671266 Nuclear repulsion energy = 16.574028883394 - Numeric. integr. density = 10.000000502711 + Numeric. integr. density = 10.000000502582 - Total iterative time = 2.3s + Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.257543E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.3E-01 + Vector 1 Occ=2.000000D+00 E=-1.439895D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.494849 1 N s 2 -0.429234 1 N s - 1 0.208463 1 N s + 1 0.989983 1 N s - Vector 3 Occ=2.000000E+00 E=-8.965143E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.7E-01 + Vector 2 Occ=2.000000D+00 E=-1.257543D+00 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.494849 1 N s 2 0.429234 1 N s + 1 -0.208463 1 N s + + Vector 3 Occ=2.000000D+00 E=-8.965143D-01 + MO Center= -1.0D-01, 3.1D+00, 1.6D+00, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.386322 1 N pz 4 0.285469 1 N py 22 -0.270072 5 H s 9 0.218606 1 N pz 3 -0.185688 1 N px 8 0.157604 1 N py - Vector 4 Occ=2.000000E+00 E=-8.700419E-01 - MO Center= -3.2E-01, 3.1E+00, 1.9E+00, r^2= 9.9E-01 + Vector 4 Occ=2.000000D+00 E=-8.700419D-01 + MO Center= -3.2D-01, 3.1D+00, 1.9D+00, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.332190 1 N pz 3 0.308457 1 N px - 4 -0.249411 1 N py 9 0.216792 1 N pz - 16 0.214482 2 H s 20 -0.209815 4 H s - 7 0.201209 1 N px 8 -0.162595 1 N py + 5 -0.332190 1 N pz 3 -0.308457 1 N px + 4 0.249411 1 N py 9 -0.216792 1 N pz + 16 -0.214482 2 H s 20 0.209815 4 H s + 7 -0.201209 1 N px 8 0.162595 1 N py - Vector 5 Occ=2.000000E+00 E=-8.690151E-01 - MO Center= -6.7E-02, 3.4E+00, 1.8E+00, r^2= 9.8E-01 + Vector 5 Occ=2.000000D+00 E=-8.690151D-01 + MO Center= -6.7D-02, 3.4D+00, 1.8D+00, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.371366 1 N px 4 0.352677 1 N py - 18 0.246963 3 H s 7 0.244636 1 N px - 8 0.231936 1 N py + 3 -0.371366 1 N px 4 -0.352677 1 N py + 18 -0.246963 3 H s 7 -0.244636 1 N px + 8 -0.231936 1 N py - Vector 6 Occ=0.000000E+00 E=-4.103102E-01 - MO Center= -1.3E-01, 3.1E+00, 1.6E+00, r^2= 3.0E+00 + Vector 6 Occ=0.000000D+00 E=-4.103102D-01 + MO Center= -1.3D-01, 3.1D+00, 1.6D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.448048 1 N s 23 0.850738 5 H s 17 0.561855 2 H s 21 0.553575 4 H s 19 0.488419 3 H s 2 -0.312762 1 N s - Vector 7 Occ=0.000000E+00 E=-3.394099E-01 - MO Center= -3.1E-01, 2.8E+00, 2.3E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-3.394099D-01 + MO Center= -3.1D-01, 2.8D+00, 2.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.153505 2 H s 9 -0.701964 1 N pz @@ -506,28 +482,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.246538 1 N px 8 0.202367 1 N py 3 -0.163279 1 N px 20 -0.160901 4 H s - Vector 8 Occ=0.000000E+00 E=-3.388993E-01 - MO Center= -4.1E-01, 3.0E+00, 1.2E+00, r^2= 2.4E+00 + Vector 8 Occ=0.000000D+00 E=-3.388993D-01 + MO Center= -4.1D-01, 3.0D+00, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.294058 5 H s 21 0.937252 4 H s - 7 0.562965 1 N px 8 -0.467373 1 N py - 9 -0.410961 1 N pz 3 0.337344 1 N px - 4 -0.249366 1 N py 20 0.213910 4 H s - 5 -0.210404 1 N pz 22 -0.171469 5 H s + 23 1.294058 5 H s 21 -0.937252 4 H s + 7 -0.562965 1 N px 8 0.467373 1 N py + 9 0.410961 1 N pz 3 -0.337344 1 N px + 4 0.249366 1 N py 20 -0.213910 4 H s + 5 0.210404 1 N pz 22 0.171469 5 H s - Vector 9 Occ=0.000000E+00 E=-3.348262E-01 - MO Center= 2.5E-01, 3.9E+00, 1.8E+00, r^2= 2.0E+00 + Vector 9 Occ=0.000000D+00 E=-3.348262D-01 + MO Center= 2.5D-01, 3.9D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.234002 3 H s 8 -0.604542 1 N py - 7 -0.455818 1 N px 21 -0.430597 4 H s - 4 -0.372501 1 N py 17 -0.368461 2 H s - 23 -0.361093 5 H s 18 0.297874 3 H s - 3 -0.295891 1 N px + 19 -1.234002 3 H s 8 0.604542 1 N py + 7 0.455818 1 N px 21 0.430597 4 H s + 4 0.372501 1 N py 17 0.368461 2 H s + 23 0.361093 5 H s 18 -0.297874 3 H s + 3 0.295891 1 N px - Vector 10 Occ=0.000000E+00 E= 1.777373E-01 - MO Center= -2.0E-01, 3.3E+00, 1.8E+00, r^2= 1.7E+00 + Vector 10 Occ=0.000000D+00 E= 1.777373D-01 + MO Center= -2.0D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.920389 1 N pz 22 0.778194 5 H s @@ -536,37 +512,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.255780 1 N dyz 16 -0.228209 2 H s 20 -0.219455 4 H s 6 -0.197164 1 N s - Vector 11 Occ=0.000000E+00 E= 2.000476E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.7E+00 + Vector 11 Occ=0.000000D+00 E= 2.000476D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.039331 1 N px 18 -0.613106 3 H s - 8 0.610371 1 N py 3 -0.538565 1 N px - 20 0.494393 4 H s 4 -0.316618 1 N py - 11 -0.271184 1 N dxy + 7 -1.039331 1 N px 18 0.613106 3 H s + 8 -0.610371 1 N py 3 0.538565 1 N px + 20 -0.494393 4 H s 4 0.316618 1 N py + 11 0.271184 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.004967E-01 - MO Center= -1.1E-01, 3.2E+00, 1.7E+00, r^2= 1.7E+00 + Vector 12 Occ=0.000000D+00 E= 2.004967D-01 + MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.798554 1 N py 9 0.784416 1 N pz - 16 -0.644451 2 H s 20 0.434655 4 H s - 7 0.420984 1 N px 4 0.412354 1 N py - 5 -0.405442 1 N pz 3 -0.216520 1 N px - 18 0.210016 3 H s 14 0.170007 1 N dyz + 8 0.798554 1 N py 9 -0.784416 1 N pz + 16 0.644451 2 H s 20 -0.434655 4 H s + 7 -0.420984 1 N px 4 -0.412354 1 N py + 5 0.405442 1 N pz 3 0.216520 1 N px + 18 -0.210016 3 H s 14 -0.170007 1 N dyz - Vector 13 Occ=0.000000E+00 E= 3.255070E-01 - MO Center= -4.2E-01, 3.2E+00, 2.1E+00, r^2= 2.5E+00 + Vector 13 Occ=0.000000D+00 E= 3.255070D-01 + MO Center= -4.2D-01, 3.2D+00, 2.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.142979 1 N s 17 -0.985543 2 H s - 21 -0.893603 4 H s 16 0.678260 2 H s - 20 0.640657 4 H s 2 -0.586465 1 N s - 9 0.562934 1 N pz 19 -0.495927 3 H s - 18 0.483303 3 H s 7 -0.379044 1 N px + 6 -1.142979 1 N s 17 0.985543 2 H s + 21 0.893603 4 H s 16 -0.678260 2 H s + 20 -0.640657 4 H s 2 0.586465 1 N s + 9 -0.562934 1 N pz 19 0.495927 3 H s + 18 -0.483303 3 H s 7 0.379044 1 N px - Vector 14 Occ=0.000000E+00 E= 3.337376E-01 - MO Center= -6.3E-01, 3.1E+00, 2.1E+00, r^2= 2.5E+00 + Vector 14 Occ=0.000000D+00 E= 3.337376D-01 + MO Center= -6.3D-01, 3.1D+00, 2.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.334509 4 H s 17 1.309701 2 H s @@ -575,8 +551,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.536902 2 H s 5 0.491223 1 N pz 3 0.464080 1 N px 4 -0.382844 1 N py - Vector 15 Occ=0.000000E+00 E= 3.382008E-01 - MO Center= 2.4E-01, 3.9E+00, 1.8E+00, r^2= 2.2E+00 + Vector 15 Occ=0.000000D+00 E= 3.382008D-01 + MO Center= 2.4D-01, 3.9D+00, 1.8D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.663565 3 H s 8 0.897861 1 N py @@ -585,27 +561,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.541368 1 N py 3 -0.525298 1 N px 20 -0.218570 4 H s 6 0.196220 1 N s - Vector 16 Occ=0.000000E+00 E= 3.546925E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.5E+00 + Vector 16 Occ=0.000000D+00 E= 3.546925D-01 + MO Center= 1.3D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.720430 5 H s 9 -0.891160 1 N pz - 6 0.850750 1 N s 22 0.833116 5 H s - 8 -0.675094 1 N py 5 0.592305 1 N pz - 4 0.450243 1 N py 7 0.425041 1 N px - 2 -0.416824 1 N s 3 -0.281194 1 N px + 23 1.720430 5 H s 9 0.891160 1 N pz + 6 -0.850750 1 N s 22 -0.833116 5 H s + 8 0.675094 1 N py 5 -0.592305 1 N pz + 4 -0.450243 1 N py 7 -0.425041 1 N px + 2 0.416824 1 N s 3 0.281194 1 N px - Vector 17 Occ=0.000000E+00 E= 7.526684E-01 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 2.0E+00 + Vector 17 Occ=0.000000D+00 E= 7.526684D-01 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -4.136446 1 N s 2 1.665866 1 N s - 23 0.668349 5 H s 19 0.527880 3 H s - 21 0.519851 4 H s 17 0.518787 2 H s - 16 0.423402 2 H s 20 0.423337 4 H s - 18 0.421949 3 H s 22 0.401443 5 H s + 6 4.136446 1 N s 2 -1.665866 1 N s + 23 -0.668349 5 H s 19 -0.527880 3 H s + 21 -0.519851 4 H s 17 -0.518787 2 H s + 16 -0.423402 2 H s 20 -0.423337 4 H s + 18 -0.421949 3 H s 22 -0.401443 5 H s - Bq nuclear interaction energy is 1.63637425 + Nuclear repulsion energy = 14.93765463616649 + Bq nuclear interaction energy = 1.636374247227050 center of mass -------------- @@ -636,9 +613,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 8.800593 -58.950714 -58.950714 126.702020 - Parallel integral file used 2 records with 0 large values + Parallel integral file used 1 records with 0 large values - Bq nuclear interaction energy is 1.63637425 + Bq nuclear interaction energy = 1.636374247227050 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ @@ -652,7 +629,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------ - Task times cpu: 2.4s wall: 4.2s + Task times cpu: 1.6s wall: 2.5s NWChem Input Module @@ -668,7 +645,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- operation task:operation energy reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!! - bqzone radius qmmm:bqzone 1.800000 + bqzone radius qmmm:bqzone 18.000000 excluded bq's qmmm:bq_exclude none link atom type qmmm:linkatm hydrogens optimization method qmmm:optimization bfgs @@ -677,12 +654,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------ - Force field is amber - number of quantum atoms 4 - Total number of Bq charges 20 - Number of solute Bq charges 20 - Number of solvent Bq charges 0 - Total Bq charge: 1.3618 + number of quantum atoms 4 + Total number of Bq charges 20 + Number of solute Bq charges 20 + Number of solvent Bq charges 0 + Total Bq charge: 1.361800000000000 NWChem Electrostatic Potential Fit Module @@ -711,20 +687,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Recovering from shell 0 -04/06/06 16:37:33 er shell 1 of 14 -04/06/06 16:37:33 er shell 2 of 14 -04/06/06 16:37:33 er shell 3 of 14 -04/06/06 16:37:33 er shell 4 of 14 -04/06/06 16:37:33 er shell 5 of 14 -04/06/06 16:37:33 er shell 6 of 14 -04/06/06 16:37:33 er shell 7 of 14 -04/06/06 16:37:33 er shell 8 of 14 -04/06/06 16:37:33 er shell 9 of 14 -04/06/06 16:37:33 er shell 10 of 14 -04/06/06 16:37:33 er shell 11 of 14 -04/06/06 16:37:33 er shell 12 of 14 -04/06/06 16:37:33 er shell 13 of 14 -04/06/06 16:37:33 er shell 14 of 14 +11/01/10 15:20:53 er shell 1 of 14 +11/01/10 15:20:53 er shell 2 of 14 +11/01/10 15:20:53 er shell 3 of 14 +11/01/10 15:20:53 er shell 4 of 14 +11/01/10 15:20:53 er shell 5 of 14 +11/01/10 15:20:53 er shell 6 of 14 +11/01/10 15:20:53 er shell 7 of 14 +11/01/10 15:20:53 er shell 8 of 14 +11/01/10 15:20:53 er shell 9 of 14 +11/01/10 15:20:53 er shell 10 of 14 +11/01/10 15:20:53 er shell 11 of 14 +11/01/10 15:20:53 er shell 12 of 14 +11/01/10 15:20:53 er shell 13 of 14 +11/01/10 15:20:53 er shell 14 of 14 Recovery file deleted @@ -753,7 +729,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 RMS deviation % 0.422562 - Task times cpu: 0.6s wall: 0.6s + Task times cpu: 0.5s wall: 0.7s NWChem Input Module @@ -770,11 +746,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 124 124 5770 1535 3640 0 0 0 +calls: 136 136 1.11e+04 822 7383 0 0 0 number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.05e+06 4.73e+05 1.05e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 3.40e+04 2.19e+04 2.23e+04 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 168504 bytes +bytes total: 3.18e+06 6.05e+05 1.83e+06 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: 188720 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -784,47 +760,40 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 57 130 + maximum number of blocks 59 132 current total bytes 0 0 - maximum total bytes 212641028 403503172 - maximum total K-bytes 212642 403504 - maximum total M-bytes 213 404 - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + maximum total bytes 214933088 393752216 + maximum total K-bytes 214934 393753 + maximum total M-bytes 215 394 CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation 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, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski - S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 3.1s wall: 5.4s + Total times cpu: 2.1s wall: 3.7s diff --git a/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.output b/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.output index fe34a0daae..cb72d2930b 100644 --- a/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.output +++ b/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.output @@ -1,102 +1,97 @@ -refund: UserID = d3p975 -refund: SLURM Job ID = 199693 -refund: Number of nodes = 3 -refund: Number of cores per node = 3 -refund: Number of cores = 9 -refund: Amount of time requested = 30 - -Processor list - -cu01n[2-4] - -ARMCI configured for 3 cluster nodes. Network protocol is 'OpenIB Verbs API'. +HP-MPI licensed for ISV application. All connections between all procs tested: SUCCESS - argument 1 = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw + argument 1 = dplot_eomccsd.nw + + + +============================== echo of input deck ============================== +echo +start n2 + + +geometry + n 0 0 0.53879155 + n 0 0 -0.53879155 +symmetry c1 +end + +basis +n library cc-pvdz +end + +tce +ccsd +nroots 1 +densmat n2.densmat +end + +task tce energy + +dplot + TITLE DENSITY + LimitXYZ + -3.0 3.0 10 + -3.0 3.0 10 + -3.0 3.0 10 + spin total + gaussian + output dens.cube + densmat n2.densmat +end + +task dplot +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 5.1 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC05-76RL01830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = cu1n2 - program = /scratch/nwchem - date = Fri Jun 19 14:57:24 2009 + hostname = cu0login1 + program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem + date = Mon Nov 1 13:11:34 2010 - compiled = Wed_Jun_17_20:26:41_2009 - source = /home/d3p975/codes/nwchem-svn/nwchem - nwchem branch = Development - input = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw + compiled = Thu_Oct_28_07:10:53_2010 + source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ + nwchem branch = 6.0 + input = dplot_eomccsd.nw prefix = n2. - data base = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/perm/n2.db + data base = ./n2.db status = startup - nproc = 9 + nproc = 1 time left = -1s @@ -104,55 +99,55 @@ All connections between all procs tested: SUCCESS Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 104857601 doubles = 800.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) + total = 419430402 doubles = 3200.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/perm - 0 scratch = /scratch - - - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 0.53879155 2 n 7.0000 0.00000000 0.00000000 -0.53879155 - + Atomic Mass ----------- - + n 14.003070 - + Effective nuclear repulsion energy (a.u.) 24.0628172444 @@ -161,26 +156,26 @@ All connections between all procs tested: SUCCESS X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.07758 - - + + XYZ format geometry ------------------- 2 geometry n 0.00000000 0.00000000 0.53879155 n 0.00000000 0.00000000 -0.53879155 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -193,9 +188,6 @@ All connections between all procs tested: SUCCESS - library name resolved from: environment - library file name is: - Basis "ao basis" -> "" (cartesian) ----- n (Nitrogen) @@ -210,7 +202,7 @@ All connections between all procs tested: SUCCESS 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 - + 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 @@ -219,17 +211,17 @@ All connections between all procs tested: SUCCESS 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 - + 3 S 2.24800000E-01 1.000000 - + 4 P 1.35500000E+01 0.039919 4 P 2.91700000E+00 0.217169 4 P 7.97300000E-01 0.510319 - + 5 P 2.18500000E-01 1.000000 - + 6 D 8.17000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -241,8 +233,8 @@ All connections between all procs tested: SUCCESS NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 30 @@ -252,7 +244,7 @@ All connections between all procs tested: SUCCESS charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/perm/n2.movecs + output vectors = ./n2.movecs use symmetry = F symmetry adapt = F @@ -265,14 +257,14 @@ All connections between all procs tested: SUCCESS - Forming initial guess at 0.3s + Forming initial guess at 0.1s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -108.60004629 - + Non-variational initial energy ------------------------------ @@ -281,9 +273,9 @@ All connections between all procs tested: SUCCESS 2-e energy = 61.552665 HOMO = -0.422231 LUMO = 0.043667 - - Starting SCF solution at 0.4s + + Starting SCF solution at 0.3s @@ -291,37 +283,34 @@ All connections between all procs tested: SUCCESS Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0% + #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - Integral file = /scratch/n2.aoints.0 + Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 225835 + Max. records in memory = 5 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9448513411 4.18E-01 1.88E-01 1.1 - 2 -108.9554437067 1.00E-01 4.86E-02 1.1 - 3 -108.9561229787 1.58E-03 9.45E-04 1.1 - 4 -108.9561231167 6.08E-06 4.21E-06 1.2 + 1 -108.9448513411 4.18D-01 1.88D-01 0.4 + 2 -108.9554437067 1.00D-01 4.86D-02 0.4 + 3 -108.9561229787 1.58D-03 9.45D-04 0.4 + 4 -108.9561231167 6.08D-06 4.21D-06 0.4 Final RHF results ------------------ Total SCF energy = -108.956123116655 - One-electron energy = -195.085335620908 - Two-electron energy = 62.066395259824 + One-electron energy = -195.085335620909 + Two-electron energy = 62.066395259825 Nuclear repulsion energy = 24.062817244429 Time for solution = 0.2s @@ -348,114 +337,112 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0554 16 1.0554 17 1.1346 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.567750E+01 - MO Center= 5.1E-18, -1.3E-18, 8.0E-13, r^2= 3.1E-01 + + Vector 2 Occ=2.000000D+00 E=-1.567750D+01 + MO Center= -1.2D-17, -6.0D-18, 1.1D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708337 1 N s 16 -0.708337 2 N s - - Vector 3 Occ=2.000000E+00 E=-1.486456E+00 - MO Center= -2.1E-17, -2.9E-16, 1.3E-16, r^2= 4.3E-01 + + Vector 3 Occ=2.000000D+00 E=-1.486456D+00 + MO Center= -9.6D-17, -1.7D-16, 8.0D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.331384 1 N s 17 0.331384 2 N s + 17 0.331384 2 N s 2 0.331384 1 N s 6 -0.222268 1 N pz 21 0.222268 2 N pz - 18 0.183742 2 N s 3 0.183742 1 N s - - Vector 4 Occ=2.000000E+00 E=-7.680312E-01 - MO Center= -2.4E-15, 4.6E-16, -3.4E-14, r^2= 1.3E+00 + 3 0.183742 1 N s 18 0.183742 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.680312D-01 + MO Center= 7.5D-16, 2.9D-16, -1.0D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.434583 2 N s 3 -0.434583 1 N s 17 0.324062 2 N s 2 -0.324062 1 N s 21 -0.220831 2 N pz 6 -0.220831 1 N pz - - Vector 5 Occ=2.000000E+00 E=-6.285062E-01 - MO Center= 3.3E-14, -1.7E-14, 3.8E-14, r^2= 1.2E+00 + + Vector 5 Occ=2.000000D+00 E=-6.285062D-01 + MO Center= 6.3D-15, -8.5D-16, 1.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.453089 1 N pz 21 -0.453089 2 N pz - 18 0.345356 2 N s 3 0.345356 1 N s - 9 0.209617 1 N pz 24 -0.209617 2 N pz - - Vector 6 Occ=2.000000E+00 E=-6.172011E-01 - MO Center= 1.5E-15, 3.0E-15, 3.5E-16, r^2= 8.9E-01 + 3 0.345356 1 N s 18 0.345356 2 N s + 24 -0.209617 2 N pz 9 0.209617 1 N pz + + Vector 6 Occ=2.000000D+00 E=-6.172011D-01 + MO Center= -4.9D-15, 4.3D-15, -2.4D-15, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.386516 1 N py 20 0.386516 2 N py - 8 0.227712 1 N py 23 0.227712 2 N py - 19 0.184216 2 N px 4 0.184216 1 N px - - Vector 7 Occ=2.000000E+00 E=-6.172011E-01 - MO Center= -3.1E-14, 1.5E-14, 2.1E-15, r^2= 8.9E-01 + 19 0.321864 2 N px 4 0.321864 1 N px + 20 -0.282372 2 N py 5 -0.282372 1 N py + 22 0.189622 2 N px 7 0.189622 1 N px + 23 -0.166357 2 N py 8 -0.166357 1 N py + + Vector 7 Occ=2.000000D+00 E=-6.172011D-01 + MO Center= -2.5D-15, -3.2D-15, -1.8D-15, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.386516 1 N px 19 0.386516 2 N px - 7 0.227712 1 N px 22 0.227712 2 N px - 5 -0.184216 1 N py 20 -0.184216 2 N py - - Vector 8 Occ=0.000000E+00 E= 1.859870E-01 - MO Center= 9.9E-16, 9.5E-16, -1.8E-15, r^2= 1.4E+00 + 20 0.321864 2 N py 5 0.321864 1 N py + 4 0.282372 1 N px 19 0.282372 2 N px + 23 0.189622 2 N py 8 0.189622 1 N py + 22 0.166357 2 N px 7 0.166357 1 N px + + Vector 8 Occ=0.000000D+00 E= 1.859870D-01 + MO Center= -3.8D-16, 2.1D-16, 2.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.527595 2 N px 7 -0.527595 1 N px - 23 0.452813 2 N py 8 -0.452813 1 N py - 4 -0.322679 1 N px 19 0.322679 2 N px - 5 -0.276942 1 N py 20 0.276942 2 N py - - Vector 9 Occ=0.000000E+00 E= 1.859870E-01 - MO Center= 1.3E-15, -1.6E-15, -3.9E-15, r^2= 1.4E+00 + 7 0.578734 1 N px 22 -0.578734 2 N px + 23 0.385310 2 N py 8 -0.385310 1 N py + 19 -0.353956 2 N px 4 0.353956 1 N px + 5 -0.235657 1 N py 20 0.235657 2 N py + + Vector 9 Occ=0.000000D+00 E= 1.859870D-01 + MO Center= -3.4D-16, -5.0D-16, 9.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.527595 2 N py 8 -0.527595 1 N py - 22 -0.452813 2 N px 7 0.452813 1 N px - 5 -0.322679 1 N py 20 0.322679 2 N py - 4 0.276942 1 N px 19 -0.276942 2 N px - - Vector 10 Occ=0.000000E+00 E= 5.989657E-01 - MO Center= -5.6E-17, -2.9E-17, -1.2E-13, r^2= 3.3E+00 + 23 0.578734 2 N py 8 -0.578734 1 N py + 7 -0.385310 1 N px 22 0.385310 2 N px + 5 -0.353956 1 N py 20 0.353956 2 N py + 19 0.235657 2 N px 4 -0.235657 1 N px + + Vector 10 Occ=0.000000D+00 E= 5.989657D-01 + MO Center= 6.2D-18, -2.6D-17, 9.6D-14, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 4.049260 1 N s 18 -4.049260 2 N s - 24 -2.679456 2 N pz 9 -2.679456 1 N pz + 9 -2.679456 1 N pz 24 -2.679456 2 N pz 17 -0.176259 2 N s 2 0.176259 1 N s - - Vector 11 Occ=0.000000E+00 E= 7.980336E-01 - MO Center= -4.3E-15, -2.3E-15, 1.2E-14, r^2= 1.8E+00 + + Vector 11 Occ=0.000000D+00 E= 7.980336D-01 + MO Center= 2.3D-15, -1.0D-15, -1.6D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.871304 1 N pz 24 -0.871304 2 N pz - 2 0.522503 1 N s 17 0.522503 2 N s - 3 -0.421146 1 N s 18 -0.421146 2 N s - 21 0.336772 2 N pz 6 -0.336772 1 N pz - 1 0.272862 1 N s 16 0.272862 2 N s - - Vector 12 Occ=0.000000E+00 E= 8.659339E-01 - MO Center= -6.0E-15, -9.4E-15, -1.5E-14, r^2= 1.7E+00 + 24 0.871304 2 N pz 9 -0.871304 1 N pz + 2 -0.522503 1 N s 17 -0.522503 2 N s + 18 0.421146 2 N s 3 0.421146 1 N s + 6 0.336772 1 N pz 21 -0.336772 2 N pz + 1 -0.272862 1 N s 16 -0.272862 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.659339D-01 + MO Center= 4.4D-16, -2.1D-15, 9.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.536138 2 N py 5 0.536138 1 N py - 23 -0.522281 2 N py 8 -0.522281 1 N py - 19 0.341577 2 N px 4 0.341577 1 N px - 22 -0.332749 2 N px 7 -0.332749 1 N px - 14 -0.151775 1 N dyz 29 0.151775 2 N dyz - - Vector 13 Occ=0.000000E+00 E= 8.659339E-01 - MO Center= -2.6E-15, 1.6E-15, -2.3E-14, r^2= 1.7E+00 + 5 0.620634 1 N py 20 0.620634 2 N py + 8 -0.604593 1 N py 23 -0.604593 2 N py + 14 -0.175695 1 N dyz 29 0.175695 2 N dyz + + Vector 13 Occ=0.000000D+00 E= 8.659339D-01 + MO Center= 1.4D-15, 2.7D-16, 3.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.536138 2 N px 4 0.536138 1 N px - 22 -0.522281 2 N px 7 -0.522281 1 N px - 20 -0.341577 2 N py 5 -0.341577 1 N py - 23 0.332749 2 N py 8 0.332749 1 N py - 12 -0.151775 1 N dxz 27 0.151775 2 N dxz - - Vector 14 Occ=0.000000E+00 E= 8.822551E-01 - MO Center= 1.1E-14, 9.6E-15, 1.9E-13, r^2= 2.4E+00 + 4 0.620634 1 N px 19 0.620634 2 N px + 7 -0.604593 1 N px 22 -0.604593 2 N px + 27 0.175695 2 N dxz 12 -0.175695 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 8.822551D-01 + MO Center= -3.3D-15, 2.5D-15, 1.3D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.079925 1 N s 18 1.079925 2 N s @@ -463,33 +450,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.447009 2 N pz 9 0.447009 1 N pz 6 -0.408309 1 N pz 21 0.408309 2 N pz 1 -0.324251 1 N s 16 -0.324251 2 N s - - Vector 15 Occ=0.000000E+00 E= 1.055369E+00 - MO Center= -9.5E-16, 1.4E-16, 2.6E-14, r^2= 1.9E+00 + + Vector 15 Occ=0.000000D+00 E= 1.055369D+00 + MO Center= 6.0D-16, 4.2D-16, -2.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.158795 1 N px 22 -1.158795 2 N px - 4 -0.726829 1 N px 19 0.726829 2 N px - 8 -0.164687 1 N py 23 0.164687 2 N py - - Vector 16 Occ=0.000000E+00 E= 1.055369E+00 - MO Center= -1.8E-16, -1.3E-15, 1.3E-14, r^2= 1.9E+00 + 22 0.959935 2 N px 7 -0.959935 1 N px + 8 -0.669666 1 N py 23 0.669666 2 N py + 19 -0.602099 2 N px 4 0.602099 1 N px + 20 -0.420034 2 N py 5 0.420034 1 N py + + Vector 16 Occ=0.000000D+00 E= 1.055369D+00 + MO Center= 9.6D-17, -1.4D-16, -1.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.158795 1 N py 23 -1.158795 2 N py - 5 -0.726829 1 N py 20 0.726829 2 N py - 7 0.164687 1 N px 22 -0.164687 2 N px - - Vector 17 Occ=0.000000E+00 E= 1.134646E+00 - MO Center= 8.0E-16, 1.1E-15, -6.8E-14, r^2= 1.3E+00 + 23 0.959935 2 N py 8 -0.959935 1 N py + 22 -0.669666 2 N px 7 0.669666 1 N px + 20 -0.602099 2 N py 5 0.602099 1 N py + 19 0.420034 2 N px 4 -0.420034 1 N px + + Vector 17 Occ=0.000000D+00 E= 1.134646D+00 + MO Center= -8.2D-16, 3.3D-16, -4.8D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 2.202794 2 N s 3 -2.202794 1 N s - 21 0.660920 2 N pz 6 0.660920 1 N pz - 9 0.461433 1 N pz 24 0.461433 2 N pz - 30 -0.380757 2 N dzz 15 0.380757 1 N dzz - 17 -0.375824 2 N s 2 0.375824 1 N s - + 3 2.202794 1 N s 18 -2.202794 2 N s + 21 -0.660920 2 N pz 6 -0.660920 1 N pz + 9 -0.461433 1 N pz 24 -0.461433 2 N pz + 30 0.380757 2 N dzz 15 -0.380757 1 N dzz + 17 0.375824 2 N s 2 -0.375824 1 N s + center of mass -------------- @@ -500,7 +489,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29.033037760134 0.000000000000 0.000000000000 0.000000000000 29.033037760134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -508,31 +497,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.496881 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.496881 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.649493 0.000000 14.513336 - - Parallel integral file used 9 records with 0 large values + + Parallel integral file used 1 records with 0 large values NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -542,10 +531,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + General Information ------------------- - Number of processors : 9 + Number of processors : 1 Wavefunction type : Restricted Hartree-Fock No. of electrons : 14 Alpha electrons : 7 @@ -562,20 +551,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of AO shells : 12 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10E-09 - + Schwarz screening : 0.10D-09 + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles Perturbative correction : none Max iterations : 100 - Residual threshold : 0.10E-06 - T(0) DIIS level shift : 0.00E+00 - L(0) DIIS level shift : 0.00E+00 - T(1) DIIS level shift : 0.00E+00 - L(1) DIIS level shift : 0.00E+00 - T(R) DIIS level shift : 0.00E+00 - T(I) DIIS level shift : 0.00E+00 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS No. of excited states : 1 Target root : 1 @@ -583,13 +572,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : on I/O scheme : Global Array Library - + Memory Information ------------------ - Available GA space size is 235928700 doubles - Available MA space size is 26212747 doubles - - Maximum block size 45 doubles + Available GA space size is 209714300 doubles + Available MA space size is 209713547 doubles + + Maximum block size 76 doubles tile_dim = 23 @@ -611,92 +600,94 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Z 0.0000000 0.0000000 Total 0.0000000 0.0000000 ------------------------------------ - + Cpu & wall time / sec 0.0 0.0 - + X axis ( a symmetry) - + dipole file size = 900 - dipole file name = /scratch/n2.d1x - + dipole file name = ./n2.d1x + Y axis ( a symmetry) - + dipole file size = 900 - dipole file name = /scratch/n2.d1y - + dipole file name = ./n2.d1y + Z axis ( a symmetry) - + dipole file size = 900 - dipole file name = /scratch/n2.d1z + dipole file name = ./n2.d1z - #quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0% + #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - Integral file = /scratch/n2.aoints.0 + Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 225835 + Max. records in memory = 5 Max. records in file = 495025 No. of bits per label = 8 No. of bits per value = 64 -File balance: exchanges= 0 moved= 0 time= 0.0 - - Fock matrix recomputed 1-e file size = 900 - 1-e file name = /scratch/n2.f1 - Cpu & wall time / sec 0.0 0.1 - + 1-e file name = ./n2.f1 + Cpu & wall time / sec 0.2 0.2 + tce_ao2e: fast2e=1 half-transformed integrals in memory - + 2-e (intermediate) file size = 2140200 - 2-e (intermediate) file name = /scratch/n2.v2i - Cpu & wall time / sec 0.1 0.1 - + 2-e (intermediate) file name = ./n2.v2i + Cpu & wall time / sec 0.9 1.0 + tce_mo2e: fast2e=1 2-e integrals stored in memory - + 2-e file size = 1356121 - 2-e file name = /scratch/n2.v2 - Cpu & wall time / sec 0.1 0.1 - T1-number-of-tasks 1 - + 2-e file name = ./n2.v2 + Cpu & wall time / sec 0.2 0.2 + do_pt = F + do_lam_pt = F + do_cr_pt = F + do_lcr_pt = F + do_2t_pt = F + T1-number-of-tasks 1 + t1 file size = 161 - t1 file name = /scratch/n2.t1 + t1 file name = ./n2.t1 t1 file handle = -998 - T2-number-of-boxes 2 - + T2-number-of-boxes 2 + t2 file size = 51842 - t2 file name = /scratch/n2.t2 + t2 file name = ./n2.t2 t2 file handle = -992 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.1545212495643 -0.3113644265718 0.1 0.2 0.0 - 2 0.0417703097729 -0.3051401663799 0.1 0.1 0.0 - 3 0.0152780478575 -0.3134841414499 0.1 0.2 0.0 - 4 0.0074069046487 -0.3137841754255 0.1 0.2 0.0 - 5 0.0036859159394 -0.3145246653081 0.1 0.2 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0006588513418 -0.3148717237593 0.1 0.2 0.0 - 7 0.0002210833388 -0.3149136406044 0.1 0.1 0.0 - 8 0.0001039815767 -0.3149138551830 0.1 0.1 0.0 - 9 0.0000527814215 -0.3149149290637 0.1 0.2 0.0 - 10 0.0000277933537 -0.3149159511785 0.1 0.1 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000033504644 -0.3149176712862 0.1 0.2 0.0 - 12 0.0000011217496 -0.3149175034700 0.1 0.1 0.0 - 13 0.0000004519069 -0.3149176464237 0.1 0.2 0.0 - 14 0.0000002123784 -0.3149176537075 0.1 0.1 0.0 - 15 0.0000001000106 -0.3149176690594 0.1 0.1 0.0 - MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000000179153 -0.3149176771879 0.1 0.1 0.0 + 1 0.1545212495621 -0.3113644265730 0.2 0.2 0.0 + 2 0.0417703097727 -0.3051401663816 0.2 0.2 0.0 + 3 0.0152780478573 -0.3134841414514 0.2 0.2 0.0 + 4 0.0074069046487 -0.3137841754271 0.2 0.2 0.0 + 5 0.0036859159393 -0.3145246653096 0.2 0.2 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0006588513417 -0.3148717237609 0.2 0.2 0.0 + 7 0.0002210833388 -0.3149136406059 0.2 0.2 0.0 + 8 0.0001039815767 -0.3149138551845 0.2 0.2 0.0 + 9 0.0000527814215 -0.3149149290653 0.2 0.2 0.0 + 10 0.0000277933537 -0.3149159511800 0.2 0.2 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000033504644 -0.3149176712877 0.2 0.2 0.0 + 12 0.0000011217496 -0.3149175034716 0.2 0.2 0.0 + 13 0.0000004519069 -0.3149176464252 0.2 0.2 0.0 + 14 0.0000002123784 -0.3149176537090 0.2 0.2 0.0 + 15 0.0000001000106 -0.3149176690610 0.2 0.2 0.0 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000000179153 -0.3149176771894 0.2 0.2 0.0 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.314917677187885 - CCSD total energy / hartree = -109.271040793843014 + CCSD correlation energy / hartree = -0.314917677189428 + CCSD total energy / hartree = -109.271040793844400 Singles contributions @@ -706,16 +697,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 1.6042011181150 0.3 0.4 - 2 0.0425943249100 0.3 0.4 - 3 0.0026849927433 0.3 0.3 - 4 0.0004232720730 0.3 0.3 - 5 0.0000728675359 0.3 0.3 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000091591094 0.3 0.3 - 7 0.0000012643201 0.3 0.3 - 8 0.0000002943174 0.3 0.3 - 9 0.0000000839443 0.3 0.3 + 1 1.6042011181218 0.4 0.5 + 2 0.0425943249093 0.4 0.5 + 3 0.0026849927433 0.4 0.5 + 4 0.0004232720730 0.4 0.4 + 5 0.0000728675359 0.4 0.4 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000091591094 0.4 0.4 + 7 0.0000012643201 0.4 0.4 + 8 0.0000002943174 0.4 0.4 + 9 0.0000000839443 0.4 0.4 --------------------------------------------- Iterations converged @@ -730,17 +721,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Z 0.0000000 0.0000000 Total 0.0000000 0.0000000 ------------------------------------ - + Ground-state symmetry is a - + ========================================= Excited-state calculation ( a symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 161 - + x2 file size = 51842 + EOMCCSD SOLVER TYPE 1 No. of initial right vectors 4 @@ -750,52 +742,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 4 trial vectors - 0.7165299505362 0.4786909536099 13.02585 0.9 1.1 + 0.7165299505365 0.4786909536101 13.02585 1.1 1.1 Iteration 2 using 5 trial vectors - 0.1126517706126 0.4025307132934 10.95342 0.3 0.3 + 0.1126517706124 0.4025307132936 10.95342 0.3 0.3 Iteration 3 using 6 trial vectors - 0.0383302611746 0.3973900004397 10.81354 0.3 0.3 + 0.0383302611745 0.3973900004399 10.81354 0.3 0.3 Iteration 4 using 7 trial vectors - 0.0090167325156 0.3970386956885 10.80398 0.2 0.3 + 0.0090167325156 0.3970386956887 10.80398 0.3 0.3 Iteration 5 using 8 trial vectors - 0.0021990844370 0.3970176439153 10.80340 0.3 0.3 + 0.0021990844370 0.3970176439155 10.80340 0.3 0.3 Iteration 6 using 9 trial vectors - 0.0006879937464 0.3970237641588 10.80357 0.3 0.3 + 0.0006879937464 0.3970237641590 10.80357 0.3 0.3 Iteration 7 using 10 trial vectors - 0.0001914998759 0.3970247275352 10.80360 0.2 0.3 + 0.0001914998759 0.3970247275354 10.80360 0.3 0.3 Iteration 8 using 11 trial vectors - 0.0000474748902 0.3970240914612 10.80358 0.3 0.3 + 0.0000474748902 0.3970240914614 10.80358 0.3 0.3 Iteration 9 using 12 trial vectors - 0.0000123185609 0.3970242544681 10.80358 0.3 0.3 + 0.0000123185609 0.3970242544683 10.80358 0.3 0.3 Iteration 10 using 13 trial vectors - 0.0000031375146 0.3970243048007 10.80359 0.3 0.4 + 0.0000031375146 0.3970243048009 10.80359 0.3 0.3 Iteration 11 using 14 trial vectors - 0.0000007401535 0.3970243049368 10.80359 0.3 0.4 + 0.0000007401535 0.3970243049370 10.80359 0.3 0.3 Iteration 12 using 15 trial vectors - 0.0000001564381 0.3970243051062 10.80359 0.3 0.4 + 0.0000001564381 0.3970243051064 10.80359 0.3 0.3 Iteration 13 using 16 trial vectors - 0.0000000327286 0.3970243051789 10.80359 0.3 0.3 + 0.0000000327286 0.3970243051791 10.80359 0.3 0.3 -------------------------------------------------------------- Iterations converged largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 8a (alpha) --- 6a (alpha) 0.2759244820 - 8a (alpha) --- 7a (alpha) -0.6232704587 - 9a (alpha) --- 6a (alpha) -0.6232704587 - 9a (alpha) --- 7a (alpha) -0.2759244820 + 8a (alpha) --- 7a (alpha) -0.6756194129 + 9a (alpha) --- 6a (alpha) -0.6756194129 Doubles contributions @@ -807,49 +797,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 4 trial vectors - 0.7688150685387 0.4786909536099 13.02585 1.1 1.4 + 0.7688150685389 0.4786909536101 13.02585 1.8 1.8 Iteration 2 using 5 trial vectors - 0.1118055628100 0.4031444516284 10.97012 0.3 0.4 + 0.1118055628098 0.4031444516285 10.97012 0.5 0.5 Iteration 3 using 6 trial vectors - 0.0375973843757 0.3975132757673 10.81689 0.3 0.4 + 0.0375973843756 0.3975132757675 10.81689 0.5 0.5 Iteration 4 using 7 trial vectors - 0.0088778603884 0.3970741937568 10.80494 0.4 0.4 + 0.0088778603884 0.3970741937570 10.80494 0.5 0.5 Iteration 5 using 8 trial vectors - 0.0023240370803 0.3970222720276 10.80353 0.4 0.5 + 0.0023240370803 0.3970222720278 10.80353 0.5 0.5 Iteration 6 using 9 trial vectors - 0.0007399499086 0.3970241344263 10.80358 0.4 0.5 + 0.0007399499086 0.3970241344265 10.80358 0.5 0.5 Iteration 7 using 10 trial vectors - 0.0002128340869 0.3970243294615 10.80359 0.4 0.5 + 0.0002128340869 0.3970243294617 10.80359 0.5 0.5 Iteration 8 using 11 trial vectors - 0.0000520110421 0.3970237208785 10.80357 0.4 0.6 + 0.0000520110421 0.3970237208787 10.80357 0.5 0.5 Iteration 9 using 12 trial vectors - 0.0000126688257 0.3970242451243 10.80358 0.5 0.6 + 0.0000126688257 0.3970242451245 10.80358 0.6 0.6 Iteration 10 using 13 trial vectors - 0.0000031362117 0.3970243148023 10.80359 0.5 0.7 + 0.0000031362117 0.3970243148025 10.80359 0.6 0.6 Iteration 11 using 14 trial vectors - 0.0000007466010 0.3970243069703 10.80359 0.5 0.7 + 0.0000007466010 0.3970243069705 10.80359 0.6 0.6 Iteration 12 using 15 trial vectors - 0.0000001634828 0.3970243055897 10.80359 0.6 0.8 + 0.0000001634828 0.3970243055899 10.80359 0.6 0.6 Iteration 13 using 16 trial vectors - 0.0000000329200 0.3970243052518 10.80359 0.6 0.8 + 0.0000000329200 0.3970243052520 10.80359 0.6 0.6 -------------------------------------------------------------- Iterations converged Excited state root 1 - Excitation energy / hartree = 0.397024305178925 - / eV = 10.803585629551009 + Excitation energy / hartree = 0.397024305179114 + / eV = 10.803585629556140 EOM-CCSD transition moments / hartree -------------------------------------------- @@ -865,56 +855,55 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Total Singles contributions - 8a (alpha) --- 6a (alpha) 0.2759244820 - 8a (alpha) --- 7a (alpha) -0.6232704587 - 9a (alpha) --- 6a (alpha) -0.6232704587 - 9a (alpha) --- 7a (alpha) -0.2759244820 + 8a (alpha) --- 7a (alpha) -0.6756194129 + 9a (alpha) --- 6a (alpha) -0.6756194129 Doubles contributions - Parallel integral file used 9 records with 0 large values + Parallel integral file used 1 records with 0 large values + + + Task times cpu: 21.4s wall: 22.0s - Task times cpu: 16.1s wall: 20.9s - - NWChem Input Module ------------------- - - + + trying scf trying dft - File vec is /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/perm/n2.movecs - + File vec is + ./n2.movecs + Limits (a.u.) specified for the density plot: --------------------------------------------- - + From To # of spacings X -5.66918 5.66918 10 Y -5.66918 5.66918 10 Z -5.66918 5.66918 10 - - Total number of grid points = 1331 - - 1-st set of MOs : /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/perm/n2.movecs - 1-st One Particle Reduced Density Matrix :/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/n2.densmat - Output is written to : /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/dens.cube + + Total number of grid points = 1331 + + 1-st set of MOs : ./n2.movecs + 1-st One Particle Reduced Density Matrix :n2.densmat + Output is written to : dens.cube Type of picture : CHARGE DENSITY Format used : Gaussian9x Cube Spin : TOTAL The density is computed using density matrices The density is computed on the specified grid - max element 41.453245650880085 - + max element 41.45324565087556 + Aproximate Charge = 0.00 Task times cpu: 0.0s wall: 0.0s - - + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -925,12 +914,12 @@ Z -5.66918 5.66918 10 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2923 2923 1.62e+04 1211 7588 0 0 0 -number of processes/call 4.70e+00 2.66e+00 5.43e+00 0.00e+00 0.00e+00 -bytes total: 2.11e+09 6.26e+07 5.13e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.39e+09 5.38e+07 3.74e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3112848 bytes - +calls: 2613 2613 4.96e+04 5339 1.64e+04 0 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 6.65e+09 1.18e+08 1.55e+09 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: 29200112 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -941,56 +930,38 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 17 47 current total bytes 0 0 - maximum total bytes 1060424 22509576 - maximum total K-bytes 1061 22510 - maximum total M-bytes 2 23 - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + maximum total bytes 2633288 22509576 + maximum total K-bytes 2634 22510 + maximum total M-bytes 3 23 CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation 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. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, - P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - A. Vazquez-Mayagoitia, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, - L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, - S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 16.2s wall: 21.4s - Format used : Gaussian9x Cube - Format used : Gaussian9x Cube - Format used : Gaussian9x Cube - Format used : Gaussian9x Cube - Format used : Gaussian9x Cube - Format used : Gaussian9x Cube - Format used : Gaussian9x Cube - Format used : Gaussian9x Cube + Total times cpu: 21.5s wall: 22.3s