comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-26 05:05:23 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 3
NWChem/QA/tests/testtask/testtask.out
Kurt Glaesmann a184caa860 Disks are too fast, fix formatting of speed as *****
2011-10-31 21:26:52 +00:00

433 lines
17 KiB
Text
Raw Permalink Blame History

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
Reference in a new issue View git blame Copy permalink