diff --git a/QA/tests/pyqa/pyqa.out b/QA/tests/pyqa/pyqa.out index 2435ad0090..a49ec8e271 100644 --- a/QA/tests/pyqa/pyqa.out +++ b/QA/tests/pyqa/pyqa.out @@ -1,6 +1,5 @@ -HP-MPI licensed for ISV application. -All connections between all procs tested: SUCCESS - argument 1 = pyqa.nw + argument 1 = /home/edo/park/nwchem.git/QA/tests/pyqa/pyqa.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -69,7 +68,7 @@ task python - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -77,7 +76,7 @@ task python Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -102,29 +101,32 @@ task python Job information --------------- - hostname = cu0login2 - program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem - date = Mon Nov 8 11:38:16 2010 + hostname = lagrange + program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem + date = Tue Oct 9 14:04:36 2018 - compiled = Mon_Nov_01_15:59:31_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = pyqa.nw - prefix = testpy. - data base = ./testpy.db - status = startup - nproc = 1 - time left = -1s + compiled = Tue_Oct_09_14:00:27_2018 + source = /home/edo/park/nwchem.git + nwchem branch = Development + nwchem revision = nwchem_on_git-423-g68b3d96 + ga revision = 5.6.5 + use scalapack = F + input = /home/edo/park/nwchem.git/QA/tests/pyqa/pyqa.nw + prefix = testpy. + data base = ./testpy.db + status = startup + nproc = 1 + time left = -1s Memory information ------------------ - heap = 104857601 doubles = 800.0 Mbytes - stack = 104857601 doubles = 800.0 Mbytes - global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) - total = 419430402 doubles = 3200.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -142,6 +144,10 @@ task python ------------------- + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Basis "ao basis" -> "" (cartesian) ----- h (Hydrogen) @@ -226,17 +232,17 @@ LOGICAL = 1011 Entry Type[nelem] Date --------------------------- ---------------------- ------------------------ - test_int2 int[1] Mon Nov 8 11:38:17 2010 + test_int2 int[1] Tue Oct 9 14:04:36 2018 22 - basis:names char[9] Mon Nov 8 11:38:16 2010 + basis:names char[9] Tue Oct 9 14:04:36 2018 ao basis - :print char[5] Mon Nov 8 11:38:16 2010 + :print char[5] Tue Oct 9 14:04:36 2018 none - task:theory char[7] Mon Nov 8 11:38:16 2010 + task:theory char[7] Tue Oct 9 14:04:36 2018 python - test_dbl double[3] Mon Nov 8 11:38:17 2010 + test_dbl double[3] Tue Oct 9 14:04:36 2018 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Tue Oct 9 14:04:36 2018 1 - test_logic logical[6] Mon Nov 8 11:38:17 2010 -f f t f f f - basis:ao basis:bs_stdname char[6] Mon Nov 8 11:38:16 2010 + test_logic logical[6] Tue Oct 9 14:04:36 2018 +f t f t f t + basis:ao basis:bs_stdname char[6] Tue Oct 9 14:04:36 2018 3-21g - basis:ao basis:header int[7] Mon Nov 8 11:38:16 2010 + basis:ao basis:header int[7] Tue Oct 9 14:04:36 2018 1 2 3 3 6 0 0 - test_logic2 logical[1] Mon Nov 8 11:38:17 2010 + test_logic2 logical[1] Tue Oct 9 14:04:36 2018 f - basisprint:ao basis logical[1] Mon Nov 8 11:38:16 2010 + basisprint:ao basis logical[1] Tue Oct 9 14:04:36 2018 f - basis:ao basis:number of exps and coeffs int[1] Mon Nov 8 11:38:16 2010 + basis:ao basis:number of exps and coeffs int[1] Tue Oct 9 14:04:36 2018 6 - basis:ao basis:exps and coeffs double[6] Mon Nov 8 11:38:16 2010 -5.44717800000000e+00 8.24547000000000e-01 1.56285000000000e-01 9.04691000000000e-01 + basis:ao basis:exps and coeffs double[6] Tue Oct 9 14:04:36 2018 +5.44717800000000e+00 8.24547000000001e-01 1.56285000000000e-01 9.04691000000001e-01 1.83192000000000e-01 1.00000000000000e+00 - test_str char[7] Mon Nov 8 11:38:17 2010 + test_str char[7] Tue Oct 9 14:04:36 2018 hello - basis:nbasis int[1] Mon Nov 8 11:38:16 2010 + basis:nbasis int[1] Tue Oct 9 14:04:36 2018 1 - file_prefix char[7] Mon Nov 8 11:38:16 2010 + file_prefix char[7] Tue Oct 9 14:04:36 2018 testpy - basis:ao basis:assoc ecp name char[4] Mon Nov 8 11:38:16 2010 + basis:ao basis:assoc ecp name char[4] Tue Oct 9 14:04:36 2018 - basis:ao basis:bs_tags char[2] Mon Nov 8 11:38:16 2010 + basis:ao basis:bs_tags char[2] Tue Oct 9 14:04:36 2018 h - rtdb:stored:state logical[3] Mon Nov 8 11:38:16 2010 -f f f + rtdb:stored:state logical[3] Tue Oct 9 14:04:36 2018 +t f f test_str = hello -test_int = [22, 10, 3] +test_int = [22L, 10L, 3L] test_in2 = 22 -test_dbl = [22.899999999999999, 12.4, 23.908000000000001] -test_logic = [0, 1, 0, 1, 0, 1] +test_dbl = [22.9, 12.4, 23.908] +test_logic = [0L, 1L, 0L, 1L, 0L, 1L] test_logic2 = 0 -0.4 -0.922872125631 +0.4 -0.92287212563 0.5 -1.0508013667 0.6 -1.10472131353 -(-1.1229598354450401, [0.0, 0.0, -4.5014363341255859e-06, 0.0, 0.0, 4.5014363341255859e-06]) +(-1.1229598354437058, [0.0, 0.0, -4.501430628245373e-06, 0.0, 0.0, 4.501430628245373e-06]) + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "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 + + AUTHORS + ------- + 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, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 0.1s wall: 0.3s diff --git a/QA/tests/pyqa3/pyqa3.out b/QA/tests/pyqa3/pyqa3.out index 5e6c92877a..bfb3b7f611 100644 --- a/QA/tests/pyqa3/pyqa3.out +++ b/QA/tests/pyqa3/pyqa3.out @@ -1,4 +1,5 @@ - argument 1 = /Users/edo/git/nwchem/QA/tests/pyqa3/pyqa3.nw + argument 1 = /home/edo/park/nwchem.git/QA/tests/pyqa3/pyqa3.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -102,21 +103,21 @@ task python Job information --------------- - hostname = we27962 - program = /Users/edo/git/nwchem/bin/MACX64/nwchem - date = Tue Oct 9 11:44:02 2018 + hostname = lagrange + program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem + date = Tue Oct 9 14:04:37 2018 - compiled = Tue_Oct_09_11:42:07_2018 - source = /Users/edo/git/nwchem + compiled = Tue_Oct_09_14:00:27_2018 + source = /home/edo/park/nwchem.git nwchem branch = Development - nwchem revision = nwchem_on_git-591-g2e9b361e5 + nwchem revision = nwchem_on_git-423-g68b3d96 ga revision = 5.6.5 use scalapack = F - input = /Users/edo/git/nwchem/QA/tests/pyqa3/pyqa3.nw + input = /home/edo/park/nwchem.git/QA/tests/pyqa3/pyqa3.nw prefix = testpy3. data base = ./testpy3.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -145,6 +146,10 @@ task python ------------------- + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Basis "ao basis" -> "" (cartesian) ----- h (Hydrogen) @@ -217,22 +222,11 @@ INT = 1010 DBL = 1013 CHAR = 1000 LOGICAL = 1011 -value check: -INT = 1010 -DBL = 1013 -CHAR = 1000 -LOGICAL = 1011 - Done 1 Done 1 Done 2 - Done 2 - Done 3 Done 3 Done 4 - Done 4 Done 5 - Done 5 - Done 6 Done 6 Contents of RTDB ./testpy3.db @@ -240,17 +234,17 @@ LOGICAL = 1011 Entry Type[nelem] Date --------------------------- ---------------------- ------------------------ - test_int2 int[1] Tue Oct 9 11:44:02 2018 + test_int2 int[1] Tue Oct 9 14:04:37 2018 22 - basis:names char[9] Tue Oct 9 11:44:02 2018 + basis:names char[9] Tue Oct 9 14:04:37 2018 ao basis - :print char[5] Tue Oct 9 11:44:02 2018 + :print char[5] Tue Oct 9 14:04:37 2018 none - task:theory char[7] Tue Oct 9 11:44:02 2018 + task:theory char[7] Tue Oct 9 14:04:37 2018 python - test_dbl double[3] Tue Oct 9 11:44:02 2018 + test_dbl double[3] Tue Oct 9 14:04:37 2018 2.29000000000000e+01 1.24000000000000e+01 2.39080000000000e+01 - basis:ao basis:tags info int[280] Tue Oct 9 11:44:02 2018 + basis:ao basis:tags info int[280] Tue Oct 9 14:04:37 2018 2 3 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -259,11 +253,11 @@ python 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - test_int int[3] Tue Oct 9 11:44:02 2018 + test_int int[3] Tue Oct 9 14:04:37 2018 22 10 3 - basis:ao basis:star nr tags int[1] Tue Oct 9 11:44:02 2018 + basis:ao basis:star nr tags int[1] Tue Oct 9 14:04:37 2018 0 - basis:ao basis:contraction info int[90000] Tue Oct 9 11:44:02 2018 + basis:ao basis:contraction info int[90000] Tue Oct 9 14:04:37 2018 0 2 1 1 3 0 1 0 0 0 1 1 5 6 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2764,60 +2758,50 @@ python 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - basis:ao basis:bs_nr_tags int[1] Tue Oct 9 11:44:02 2018 + basis:ao basis:bs_nr_tags int[1] Tue Oct 9 14:04:37 2018 1 - test_logic logical[6] Tue Oct 9 11:44:02 2018 -f f t f f f - basis:ao basis:bs_stdname char[6] Tue Oct 9 11:44:02 2018 + test_logic logical[6] Tue Oct 9 14:04:37 2018 +f t f t f t + basis:ao basis:bs_stdname char[6] Tue Oct 9 14:04:37 2018 3-21g - basis:ao basis:header int[7] Tue Oct 9 11:44:02 2018 + basis:ao basis:header int[7] Tue Oct 9 14:04:37 2018 1 2 3 3 6 0 0 - test_logic2 logical[1] Tue Oct 9 11:44:02 2018 + test_logic2 logical[1] Tue Oct 9 14:04:37 2018 f - basisprint:ao basis logical[1] Tue Oct 9 11:44:02 2018 + basisprint:ao basis logical[1] Tue Oct 9 14:04:37 2018 f - opt:driver logical[1] Tue Oct 9 11:44:02 2018 + opt:driver logical[1] Tue Oct 9 14:04:37 2018 t - basis:ao basis:number of exps and coeffs int[1] Tue Oct 9 11:44:02 2018 + basis:ao basis:number of exps and coeffs int[1] Tue Oct 9 14:04:37 2018 6 - basis:ao basis:exps and coeffs double[6] Tue Oct 9 11:44:02 2018 + basis:ao basis:exps and coeffs double[6] Tue Oct 9 14:04:37 2018 5.44717800000000e+00 8.24547000000001e-01 1.56285000000000e-01 9.04691000000001e-01 1.83192000000000e-01 1.00000000000000e+00 - test_str char[7] Tue Oct 9 11:44:02 2018 + test_str char[7] Tue Oct 9 14:04:37 2018 hello - basis:nbasis int[1] Tue Oct 9 11:44:02 2018 + basis:nbasis int[1] Tue Oct 9 14:04:37 2018 1 - file_prefix char[8] Tue Oct 9 11:44:02 2018 + file_prefix char[8] Tue Oct 9 14:04:37 2018 testpy3 - basis:ao basis:assoc ecp name char[4] Tue Oct 9 11:44:02 2018 + basis:ao basis:assoc ecp name char[4] Tue Oct 9 14:04:37 2018 - basis:ao basis:bs_tags char[2] Tue Oct 9 11:44:02 2018 + basis:ao basis:bs_tags char[2] Tue Oct 9 14:04:37 2018 h - rtdb:stored:state logical[3] Tue Oct 9 11:44:02 2018 + rtdb:stored:state logical[3] Tue Oct 9 14:04:37 2018 t f f test_str = hello -test_str = hello -test_int = [22L, 10L, 3L] test_int = [22L, 10L, 3L] test_in2 = 22 -test_in2 = 22 -test_dbl = [22.9, 12.4, 23.908] test_dbl = [22.9, 12.4, 23.908] test_logic = [0L, 1L, 0L, 1L, 0L, 1L] -test_logic = [0L, 1L, 0L, 1L, 0L, 1L] test_logic2 = 0 -test_logic2 = 0 -(0.4, -0.9228721256297536) -(0.4, -0.9228721256297536) -(0.5, -1.0508013666951082) -(0.5, -1.0508013666951082) -(0.6, -1.1047213135252014) -(0.6, -1.1047213135252014) -(-1.1229598354437327, [0.0, 0.0, -4.501460313277583e-06, 0.0, 0.0, 4.501460313277583e-06]) -(-1.1229598354437327, [0.0, 0.0, -4.501460313277583e-06, 0.0, 0.0, 4.501460313277583e-06]) +(0.4, -0.9228721256297527) +(0.5, -1.0508013666951084) +(0.6, -1.1047213135252019) +(-1.1229598354437058, [0.0, 0.0, -4.501430628245373e-06, 0.0, 0.0, 4.501430628245373e-06]) CITATION @@ -2854,4 +2838,4 @@ test_logic2 = 0 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 0.8s wall: 0.8s + Total times cpu: 0.1s wall: 0.2s