From c70e28d7f8a842113154b1f2afde5fa60bea2fa0 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Fri, 12 Apr 2013 18:50:06 +0000 Subject: [PATCH] update baseline --- QA/tests/h2_bnl/h2_bnl.out | 247 +++++++++++++++++++++---------------- 1 file changed, 139 insertions(+), 108 deletions(-) diff --git a/QA/tests/h2_bnl/h2_bnl.out b/QA/tests/h2_bnl/h2_bnl.out index 49d45a36fa..6213d329b8 100644 --- a/QA/tests/h2_bnl/h2_bnl.out +++ b/QA/tests/h2_bnl/h2_bnl.out @@ -34,15 +34,15 @@ task dft energy - Northwest Computational Chemistry Package (NWChem) 6.0 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -67,29 +67,31 @@ task dft energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 20:10:28 2010 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Fri Apr 12 11:47:50 2013 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = h2_bnl.nw - prefix = h2_bnl. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2_bnl.db - status = startup - nproc = 4 - time left = -1s + compiled = Fri_Apr_12_11:39:26_2013 + source = /home/niri/nwchem/nwchem-dev + nwchem branch = Development + nwchem revision = 23633 + ga revision = 10327 + input = h2_bnl.nw + prefix = h2_bnl. + data base = ./h2_bnl.db + status = startup + nproc = 4 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -97,8 +99,8 @@ task dft energy Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -174,8 +176,8 @@ task dft energy H 0.00000000 0.00000000 0.38707500 H 0.00000000 0.00000000 -0.38707500 - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: @@ -186,8 +188,8 @@ task dft energy * cc-pVTZ on all atoms - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: Basis "cd basis" -> "" (cartesian) ----- @@ -280,6 +282,13 @@ task dft energy LC-BNL 2007 Exchange Functional 0.900 local Lee-Yang-Parr Correlation Functional 1.000 + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + Grid Information ---------------- Grid used for XC integration: medium @@ -339,7 +348,7 @@ task dft energy Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Numbering of irreducible representations: @@ -352,7 +361,7 @@ task dft energy 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a2u - Time after variat. SCF: 0.0 + Time after variat. SCF: 0.1 3 Center 2 Electron Integral Information ---------------------------------------- @@ -360,140 +369,161 @@ task dft energy This is reduced with Schwarz screening to: 13182. Incore requires a per proc buffer size of: 9992. The minimum integral buffer size is: 650 - Minimum dble words available (all nodes) is: 32767165 - This is reduced (for later use) to: 32583243 + Minimum dble words available (all nodes) is: 26213565 + This is reduced (for later use) to: 26029643 Suggested buffer size is: 9992 0.010 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 0.0 + Time prior to 1st pass: 0.1 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2_bnl.aoints.0 + Integral file = ./h2_bnl.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20842 + Max. records in memory = 2 Max. records in file = 5283 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2_bnl.gridpts.0 + Grid_pts file = ./h2_bnl.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111154 + Max. records in memory = 3 Max. recs in file = 28179 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 16.22 16215345 - Stack Space remaining (MW): 16.37 16373694 + Heap Space remaining (MW): 12.94 12938545 + Stack Space remaining (MW): 13.10 13096894 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.1307288537 -1.81D+00 5.35D-04 9.07D-04 0.1 - d= 0,ls=0.0,diis 2 -1.1308078193 -7.90D-05 9.37D-05 1.00D-05 0.1 - d= 0,ls=0.0,diis 3 -1.1308091936 -1.37D-06 9.89D-06 5.39D-08 0.1 - d= 0,ls=0.0,diis 4 -1.1308092070 -1.34D-08 2.72D-07 9.42D-11 0.1 + d= 0,ls=0.0,diis 1 -1.1307288537 -1.81D+00 5.35D-04 9.07D-04 0.2 + d= 0,ls=0.0,diis 2 -1.1308078159 -7.90D-05 9.37D-05 1.00D-05 0.2 + d= 0,ls=0.0,diis 3 -1.1308091936 -1.38D-06 9.89D-06 5.39D-08 0.3 + d= 0,ls=0.0,diis 4 -1.1308092070 -1.35D-08 2.71D-07 9.40D-11 0.3 + d= 0,ls=0.0,diis 5 -1.1308092070 -1.77D-11 1.87D-08 8.31D-13 0.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -1.1308092070 -1.46D-13 7.86D-10 1.44D-15 0.3 + d= 0,ls=0.0,diis 7 -1.1308092070 -3.11D-15 4.83D-13 3.89D-22 0.3 - Total DFT energy = -1.130809207021 - One electron energy = -2.443438335213 - Coulomb energy = 1.258241758575 - Exchange-Corr. energy = -0.629171693871 + Total DFT energy = -1.130809207039 + One electron energy = -2.443437885400 + Coulomb energy = 1.258240933924 + Exchange-Corr. energy = -0.629171319051 Nuclear repulsion energy = 0.683559063489 - Numeric. integr. density = 2.000000185407 + Numeric. integr. density = 2.000000185402 - Total iterative time = 0.1s + Total iterative time = 0.2s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 0.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-5.523620D-01 Symmetry=a1g - MO Center= 2.3D-19, 3.3D-19, 5.0D-16, r^2= 8.0D-01 + MO Center= 1.5D-19, 1.0D-19, 4.1D-15, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.266854 1 H s 16 -0.266854 2 H s - 1 -0.180828 1 H s 15 -0.180828 2 H s - 17 -0.163651 2 H s 3 -0.163651 1 H s + 2 0.266854 1 H s 16 0.266854 2 H s + 1 0.180828 1 H s 15 0.180828 2 H s + 3 0.163651 1 H s 17 0.163651 2 H s - Vector 2 Occ=0.000000D+00 E= 1.370046D-01 Symmetry=a2u - MO Center= 8.2D-33, 1.8D-33, 1.8D-16, r^2= 3.3D+00 + Vector 2 Occ=0.000000D+00 E= 1.370047D-01 Symmetry=a2u + MO Center= -3.4D-18, -1.2D-18, -3.7D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.143834 1 H s 17 -2.143834 2 H s - 16 0.162180 2 H s 2 -0.162180 1 H s + 2 -0.162180 1 H s 16 0.162180 2 H s Vector 3 Occ=0.000000D+00 E= 2.865487D-01 Symmetry=a1g - MO Center= -1.2D-16, 2.5D-17, -6.9D-18, r^2= 3.3D+00 + MO Center= -6.3D-34, -8.1D-34, -1.1D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.857128 2 H s 3 -0.857128 1 H s - 16 0.747125 2 H s 2 0.747125 1 H s + 3 0.857128 1 H s 17 0.857128 2 H s + 2 -0.747125 1 H s 16 -0.747125 2 H s - Vector 4 Occ=0.000000D+00 E= 5.857176D-01 Symmetry=a2u - MO Center= -6.2D-19, 5.4D-18, 2.0D-16, r^2= 2.4D+00 + Vector 4 Occ=0.000000D+00 E= 5.857177D-01 Symmetry=a2u + MO Center= 7.0D-18, 4.6D-18, -6.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -2.215373 1 H s 17 2.215373 2 H s - 2 1.865437 1 H s 16 -1.865437 2 H s + 3 2.215373 1 H s 17 -2.215373 2 H s + 2 -1.865437 1 H s 16 1.865437 2 H s - Vector 5 Occ=0.000000D+00 E= 6.362893D-01 Symmetry=eu - MO Center= 2.0D-17, -1.8D-17, -6.6D-16, r^2= 1.1D+00 + Vector 5 Occ=0.000000D+00 E= 6.362894D-01 Symmetry=eu + MO Center= -1.7D-16, -4.2D-17, -1.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.579052 2 H px 7 -0.579052 1 H px + 7 0.570405 1 H px 21 0.570405 2 H px - Vector 6 Occ=0.000000D+00 E= 6.362893D-01 Symmetry=eu - MO Center= 1.3D-17, 7.9D-17, 1.9D-16, r^2= 1.1D+00 + Vector 6 Occ=0.000000D+00 E= 6.362894D-01 Symmetry=eu + MO Center= -9.3D-17, -2.3D-17, 6.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.579052 1 H py 22 -0.579052 2 H py + 8 0.570405 1 H py 22 0.570405 2 H py Vector 7 Occ=0.000000D+00 E= 1.034719D+00 Symmetry=a1g - MO Center= -8.4D-18, 6.0D-18, -4.9D-16, r^2= 1.6D+00 + MO Center= 2.4D-18, -1.9D-18, 9.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.010540 1 H pz 23 -1.010540 2 H pz - 16 0.654484 2 H s 2 0.654484 1 H s - 17 -0.350114 2 H s 3 -0.350114 1 H s + 2 0.654484 1 H s 16 0.654484 2 H s + 3 -0.350114 1 H s 17 -0.350114 2 H s Vector 8 Occ=0.000000D+00 E= 1.060042D+00 Symmetry=eg - MO Center= -1.5D-19, 1.2D-19, 2.0D-16, r^2= 1.5D+00 + MO Center= -2.5D-19, 2.1D-19, -8.8D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.044871 1 H px 21 1.044871 2 H px - 22 -0.853971 2 H py 8 0.853971 1 H py + 7 1.038944 1 H px 21 -1.038944 2 H px + 8 -0.861171 1 H py 22 0.861171 2 H py Vector 9 Occ=0.000000D+00 E= 1.060042D+00 Symmetry=eg - MO Center= -2.2D-18, -2.7D-18, 4.6D-16, r^2= 1.5D+00 + MO Center= -3.2D-18, -3.8D-18, 4.6D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.044871 1 H py 22 -1.044871 2 H py - 7 0.853971 1 H px 21 -0.853971 2 H px + 8 1.038944 1 H py 22 -1.038944 2 H py + 7 0.861171 1 H px 21 -0.861171 2 H px Vector 10 Occ=0.000000D+00 E= 1.472614D+00 Symmetry=a2u - MO Center= 7.9D-18, 4.3D-17, 6.0D-16, r^2= 1.9D+00 + MO Center= 4.0D-17, -1.6D-18, 7.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -11.349038 2 H s 2 11.349038 1 H s + 2 11.349038 1 H s 16 -11.349038 2 H s 9 -5.753095 1 H pz 23 -5.753095 2 H pz - 26 -0.297341 2 H d 0 12 0.297341 1 H d 0 + 12 0.297341 1 H d 0 26 -0.297341 2 H d 0 Vector 11 Occ=0.000000D+00 E= 2.224152D+00 Symmetry=a2u - MO Center= -1.3D-17, 5.2D-18, -2.1D-15, r^2= 1.2D+00 + MO Center= -2.4D-17, -9.7D-18, 4.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -3.988657 2 H s 2 3.988657 1 H s + 2 3.988657 1 H s 16 -3.988657 2 H s 3 -1.319099 1 H s 17 1.319099 2 H s - 23 -1.017883 2 H pz 9 -1.017883 1 H pz - 15 0.725022 2 H s 1 -0.725022 1 H s - 20 -0.488910 2 H pz 6 -0.488910 1 H pz + 9 -1.017884 1 H pz 23 -1.017884 2 H pz + 1 -0.725022 1 H s 15 0.725022 2 H s + 6 -0.488910 1 H pz 20 -0.488910 2 H pz center of mass @@ -522,13 +552,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -1.709063 -0.854532 -0.854532 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.232632 -1.151358 -1.151358 1.070084 + 2 0 0 2 -1.232631 -1.151357 -1.151357 1.070084 Parallel integral file used 4 records with 0 large values - Task times cpu: 0.1s wall: 0.2s + Task times cpu: 0.3s wall: 1.7s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -539,11 +575,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 175 175 2130 1086 216 0 0 182 -number of processes/call 1.44e+00 1.11e+00 1.22e+00 0.00e+00 0.00e+00 -bytes total: 1.47e+06 3.90e+05 3.32e+05 0.00e+00 0.00e+00 1.46e+03 -bytes remote: 8.45e+05 1.87e+05 2.45e+05 0.00e+00 0.00e+00 0.00e+00 +calls: 261 261 3252 1853 536 0 0 219 +number of processes/call 1.56e+00 1.11e+00 1.97e+00 0.00e+00 0.00e+00 +bytes total: 3.07e+06 5.99e+05 1.64e+06 0.00e+00 0.00e+00 1.75e+03 +bytes remote: 1.94e+06 2.89e+05 9.45e+05 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 75488 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -552,20 +589,13 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 54 + maximum number of blocks 27 53 current total bytes 0 0 maximum total bytes 1349120 22510584 maximum total K-bytes 1350 22511 maximum total M-bytes 2 23 - NWChem Input Module - ------------------- - - - - - CITATION -------- Please cite the following reference when publishing @@ -581,18 +611,19 @@ MA usage statistics: 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, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. 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. + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 0.1s wall: 0.3s + Total times cpu: 0.3s wall: 1.9s