refund: Number of nodes = 1 refund: Number of cores per node = 4 All connections between all procs tested: SUCCESS argument 1 = /mscf/home/d3p852/nwchem-6.0/QA/tests/testtask/testtask.nw Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- 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 = cu1n1 program = /scratch/nwchem date = Mon Oct 31 11:36:06 2011 compiled = Mon_Oct_31_11:33:56_2011 source = /home/d3p852/nwchem-6.0 nwchem branch = Development input = /mscf/home/d3p852/nwchem-6.0/QA/tests/testtask/testtask.nw prefix = testtask. data base = ./testtask.db status = startup nproc = 4 time left = 1766s 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 verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Global Array & ParI/O Tests --------------------------- Commencing GA Basic Test ------------------------ Number of processes .............. 4 Number of cluster nodes .......... 1 Checking doubles ga_create ........................ OK ga_zero .......................... OK ga_put ........................... OK ga_get ........................... OK ga_acc (disjoint) ................ OK ga_acc (overlap) ................. OK ga_add ........................... OK ga_ddot .......................... OK ga_scale ......................... OK ga_copy .......................... OK ga_gather ........................ OK ga_scatter ....................... OK ga_destroy ....................... OK Checking double complexes ga_create ........................ OK ga_zero .......................... OK ga_put ........................... OK ga_get ........................... OK ga_acc (disjoint) ................ OK ga_acc (overlap) ................. OK ga_copy .......................... OK ga_scale ......................... OK ga_gather ........................ OK ga_scatter ....................... OK ga_add ........................... OK ga_zdot .......................... OK ga_destroy ....................... OK Checking integers ga_create ........................ OK ga_zero .......................... OK ga_put ........................... OK ga_get ........................... OK ga_read_inc ...................... OK ga_create_mutexes ................ OK ga_destroy_mutexes ............... OK ga_locate_region ................. OK ga_destroy ....................... OK Checking single precisions ga_create ........................ OK ga_zero .......................... OK ga_put ........................... OK ga_get ........................... OK ga_acc (disjoint) ................ OK ga_acc (overlap) ................. OK ga_add ........................... OK ga_sdot .......................... OK ga_scale ......................... OK ga_copy .......................... OK ga_gather ........................ OK ga_scatter ....................... OK ga_destroy ....................... OK Checking wrappers to MP collective operations ga_igop .......................... OK ga_dgop .......................... OK ga_sgop .......................... OK ga_brdcst ........................ OK Commencing GA Patch Test ------------------------ Checking doubles ga_create ........................ OK ga_fill_patch .................... OK ga_copy_patch .................... OK ga_copy_patch (transpose) ........ OK ga_scale_patch ................... OK ga_add_patch ..................... OK ga_ddot_patch .................... OK ga_matmul_patch .................. OK ga_matmul_patch (transposed A) ... OK ga_matmul_patch (transposed B) ... OK ga_matmul_patch (transposed A & B) OK ga_destory ....................... OK Checking double complexes ga_create ........................ OK ga_fill_patch .................... OK ga_copy_patch .................... OK ga_copy_patch (transpose) ........ OK ga_scale_patch ................... OK ga_add_patch ..................... OK ga_zdot_patch .................... OK ga_matmul_patch .................. OK ga_matmul_patch (transposed A) ... OK ga_matmul_patch (transposed B) ... OK ga_matmul_patch (transposed A & B) OK ga_destroy ....................... OK Checking single precisions ga_create ........................ OK ga_fill_patch .................... OK ga_copy_patch .................... OK ga_copy_patch (transpose) ........ OK ga_scale_patch ................... OK ga_add_patch ..................... OK ga_sdot_patch .................... OK ga_destory ....................... OK Commencing NGA Test ------------------- Checking 3-Dimensional Arrays ga_fill .......................... OK nga_put .......................... OK nga_get .......................... OK nga_acc .......................... OK Checking 4-Dimensional Arrays ga_fill .......................... OK nga_put .......................... OK nga_get .......................... OK nga_acc .......................... OK Commencing GA Matrix Algebra Test --------------------------------- ga_symmetrize .................... OK ga_transpose ..................... OK ga_dgemm ......................... OK ga_diag .......................... OK ga_diag_std ...................... OK ga_lu_solve (multiple RHS) ....... OK ga_lu_solve (single RHS) ......... OK Commencing DRA Test ------------------- Checking integers dra_init ......................... OK dra_create ....................... OK dra_write ........................ OK dra_close ........................ OK dra_open ......................... OK dra_inquire ...................... OK dra_read ......................... OK dra_delete ....................... OK Checking doubles dra_create ....................... OK dra_write ........................ OK dra_read ......................... OK dra_read_section ................. OK dra_delete ....................... OK dra_create (large) ............... OK dra_write_section (large) ........ OK dra_delete (large) ............... OK dra_terminate .................... OK Commencing SF Test ------------------ sf_create ........................ OK sf_write/sf_waitall .............. OK sf_read/sf_wait .................. OK sf_destroy ....................... OK sf_write rate .................... 267.5 MB/s sf_read rate ..................... 1103.0 MB/s Commencing EAF Test ------------------- eaf_open ......................... OK eaf_write ........................ OK eaf_read ......................... OK eaf_close ........................ OK eaf_delete ....................... OK eaf_awrite ....................... OK eaf_wait ......................... OK [Next test will take a few minutes] eaf_aread ........................ OK eaf_probe ........................ OK eaf_truncate ..................... OK eaf_length ....................... OK eaf_length (empty file) .......... OK Commencing GA Performance Test ------------------------------ Local 2-D Array Section section get put accumulate bytes dim sec MB/s sec MB/s sec MB/s 8 1 .539D-06 .148D+02 .411D-06 .195D+02 .672D-06 .119D+02 72 3 .119D-05 .607D+02 .113D-05 .640D+02 .754D-06 .955D+02 128 4 .635D-06 .202D+03 .577D-06 .222D+03 .926D-06 .138D+03 648 9 .869D-06 .746D+03 .778D-06 .833D+03 .130D-05 .500D+03 2048 16 .155D-05 .132D+04 .140D-05 .147D+04 .172D-05 .119D+04 4608 24 .273D-05 .169D+04 .238D-05 .194D+04 .282D-05 .163D+04 7200 30 .388D-05 .185D+04 .360D-05 .200D+04 .420D-05 .171D+04 18432 48 .819D-05 .225D+04 .798D-05 .231D+04 .862D-05 .214D+04 32768 64 .139D-04 .235D+04 .136D-04 .241D+04 .160D-04 .205D+04 66248 91 .284D-04 .233D+04 .272D-04 .243D+04 .290D-04 .228D+04 131072 128 .632D-04 .207D+04 .607D-04 .216D+04 .633D-04 .207D+04 233928 171 .125D-03 .188D+04 .119D-03 .197D+04 .124D-03 .189D+04 524288 256 .357D-03 .147D+04 .348D-03 .151D+04 .364D-03 .144D+04 996872 353 .650D-03 .153D+04 .642D-03 .155D+04 .666D-03 .150D+04 1548800 440 .975D-03 .159D+04 .963D-03 .161D+04 .100D-02 .155D+04 2097152 512 .766D-03 .274D+04 .847D-03 .248D+04 .126D-02 .167D+04 Remote 2-D Array Section section get put accumulate bytes dim sec MB/s sec MB/s sec MB/s 8 1 .629D-06 .127D+02 .440D-06 .182D+02 .649D-06 .123D+02 72 3 .127D-05 .566D+02 .107D-05 .672D+02 .753D-06 .956D+02 128 4 .721D-06 .178D+03 .600D-06 .213D+03 .977D-06 .131D+03 648 9 .920D-06 .704D+03 .814D-06 .796D+03 .150D-05 .433D+03 2048 16 .276D-05 .742D+03 .219D-05 .936D+03 .322D-05 .636D+03 4608 24 .435D-05 .106D+04 .423D-05 .109D+04 .600D-05 .768D+03 7200 30 .612D-05 .118D+04 .566D-05 .127D+04 .786D-05 .916D+03 18432 48 .126D-04 .146D+04 .124D-04 .148D+04 .174D-04 .106D+04 32768 64 .211D-04 .156D+04 .207D-04 .158D+04 .293D-04 .112D+04 66248 91 .379D-04 .175D+04 .374D-04 .177D+04 .546D-04 .121D+04 131072 128 .668D-04 .196D+04 .641D-04 .204D+04 .823D-04 .159D+04 233928 171 .135D-03 .173D+04 .127D-03 .183D+04 .165D-03 .142D+04 524288 256 .366D-03 .143D+04 .356D-03 .147D+04 .370D-03 .142D+04 996872 353 .654D-03 .152D+04 .653D-03 .153D+04 .678D-03 .147D+04 1548800 440 .970D-03 .160D+04 .978D-03 .158D+04 .104D-02 .149D+04 2097152 512 .700D-03 .300D+04 .720D-03 .291D+04 .135D-02 .156D+04 Local 1-D Array Section section get put accumulate bytes dim sec MB/s sec MB/s sec MB/s 8 1 .470D-06 .170D+02 .416D-06 .192D+02 .609D-06 .131D+02 72 9 .554D-06 .130D+03 .496D-06 .145D+03 .609D-06 .118D+03 128 16 .597D-06 .214D+03 .540D-06 .237D+03 .621D-06 .206D+03 648 81 .663D-06 .977D+03 .616D-06 .105D+04 .825D-06 .785D+03 2048 256 .113D-05 .181D+04 .107D-05 .191D+04 .122D-05 .167D+04 4608 576 .197D-05 .234D+04 .185D-05 .249D+04 .209D-05 .221D+04 7200 900 .276D-05 .261D+04 .267D-05 .269D+04 .276D-05 .261D+04 18432 2304 .639D-05 .288D+04 .615D-05 .300D+04 .647D-05 .285D+04 32768 4096 .116D-04 .283D+04 .112D-04 .294D+04 .116D-04 .283D+04 66248 8281 .249D-04 .266D+04 .234D-04 .283D+04 .237D-04 .279D+04 131072 16384 .497D-04 .264D+04 .479D-04 .274D+04 .496D-04 .264D+04 233928 29241 .940D-04 .249D+04 .896D-04 .261D+04 .925D-04 .253D+04 524288 65536 .188D-03 .278D+04 .182D-03 .287D+04 .253D-03 .207D+04 996872 124609 .364D-03 .274D+04 .405D-03 .246D+04 .528D-03 .189D+04 1548800 193600 .561D-03 .276D+04 .535D-03 .289D+04 .956D-03 .162D+04 2097152 262144 .766D-03 .274D+04 .848D-03 .247D+04 .125D-02 .167D+04 Remote 1-D Array Section section get put accumulate bytes dim sec MB/s sec MB/s sec MB/s 8 1 .493D-06 .162D+02 .436D-06 .183D+02 .691D-06 .116D+02 72 9 .583D-06 .123D+03 .562D-06 .128D+03 .698D-06 .103D+03 128 16 .617D-06 .207D+03 .587D-06 .218D+03 .739D-06 .173D+03 648 81 .726D-06 .893D+03 .685D-06 .945D+03 .107D-05 .608D+03 2048 256 .128D-05 .160D+04 .126D-05 .162D+04 .187D-05 .109D+04 4608 576 .223D-05 .207D+04 .227D-05 .203D+04 .332D-05 .139D+04 7200 900 .322D-05 .223D+04 .324D-05 .222D+04 .478D-05 .151D+04 18432 2304 .747D-05 .247D+04 .773D-05 .238D+04 .112D-04 .165D+04 32768 4096 .131D-04 .251D+04 .135D-04 .243D+04 .194D-04 .169D+04 66248 8281 .264D-04 .251D+04 .275D-04 .241D+04 .390D-04 .170D+04 131072 16384 .527D-04 .249D+04 .551D-04 .238D+04 .749D-04 .175D+04 233928 29241 .984D-04 .238D+04 .100D-03 .234D+04 .132D-03 .177D+04 524288 65536 .170D-03 .308D+04 .182D-03 .289D+04 .311D-03 .168D+04 996872 124609 .339D-03 .294D+04 .342D-03 .291D+04 .571D-03 .175D+04 1548800 193600 .492D-03 .315D+04 .537D-03 .288D+04 .958D-03 .162D+04 2097152 262144 .699D-03 .300D+04 .724D-03 .290D+04 .134D-02 .156D+04 Task times cpu: 74.3s wall: 353.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 71 71 4.62e+04 4.39e+04 4.18e+04 17 13 100 number of processes/call 1.02e+00 1.03e+00 1.00e+00 3.29e+00 4.00e+00 bytes total: 1.04e+08 9.46e+07 1.24e+08 1.50e+04 1.63e+04 8.00e+02 bytes remote: 5.49e+07 4.97e+07 7.02e+07 2.05e+03 1.20e+04 8.00e+02 Max memory consumed for GA by this process: 2097152 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 0 5 current total bytes 0 0 maximum total bytes 0 242080 maximum total K-bytes 0 243 maximum total M-bytes 0 1 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 & 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, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 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: 74.3s wall: 353.2s