6
Northwest Computational Chemistry Package (NWChem) 5.0
6
ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.
7
All connections between all procs tested: SUCCESS
8
argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/pspw2/pspw2.nw
12
============================== echo of input deck ==============================
14
title "GGA testing - fails on Bassi"
24
C 1.141270 -0.000034 0.000004
25
Cl -0.664540 0.000021 -0.000006
26
H 1.483169 -0.877342 -0.547984
27
H 1.483210 0.913220 -0.485690
28
H 1.483190 -0.036019 1.033759
32
############################################
33
############## PBE96 testing ###############
34
############################################
47
############################################
48
####### steepest descent testing ###########
49
############################################
58
task pspw steepest_descent
61
================================================================================
68
Northwest Computational Chemistry Package (NWChem) 6.0
7
69
------------------------------------------------------
10
72
Environmental Molecular Sciences Laboratory
11
73
Pacific Northwest National Laboratory
18
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
19
1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006
20
Pacific Northwest National Laboratory,
21
Battelle Memorial Institute.
23
>>> All Rights Reserved <<<
29
This material was prepared as an account of work sponsored
30
by an agency of the United States Government. Neither the
31
United States Government nor the United States Department
32
of Energy, nor Battelle, nor any of their employees, MAKES
33
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
34
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
35
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
36
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
37
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
43
This software (including any documentation) is being made
44
available to you for your internal use only, solely for use
45
in performance of work directly for the U.S. Federal
46
Government or work under contracts with the U.S. Department
47
of Energy or other U.S. Federal Government agencies. This
48
software is a version which has not yet been evaluated and
49
cleared for commercialization. Adherence to this notice
50
may be necessary for the author, Battelle Memorial
51
Institute, to successfully assert copyright in and
52
commercialize this software. This software is not intended
53
for duplication or distribution to third parties without
54
the permission of the Manager of Software Products at
55
Pacific Northwest National Laboratory, Richland,
76
Copyright (c) 1994-2010
77
Pacific Northwest National Laboratory
78
Battelle Memorial Institute
80
NWChem is an open-source computational chemistry package
81
distributed under the terms of the
82
Educational Community License (ECL) 2.0
83
A copy of the license is included with this distribution
84
in the LICENSE.TXT file
62
This software and its documentation were produced with
63
Government support under Contract Number DE-AC06-76RLO-1830
64
awarded by the United States Department of Energy. The
65
Government retains a paid-up non-exclusive, irrevocable
66
worldwide license to reproduce, prepare derivative works,
67
perform publicly and display publicly by or for the
68
Government, including the right to distribute to other
69
Government contractors.
89
This software and its documentation were developed at the
90
EMSL at Pacific Northwest National Laboratory, a multiprogram
91
national laboratory, operated for the U.S. Department of Energy
92
by Battelle under Contract Number DE-AC05-76RL01830. Support
93
for this work was provided by the Department of Energy Office
94
of Biological and Environmental Research, Office of Basic
95
Energy Sciences, and the Office of Advanced Scientific Computing.
77
date = Tue Jul 11 17:43:50 2006
102
program = /scratch/nwchem
103
date = Fri Oct 29 11:39:54 2010
79
compiled = Sat Jul 1 12:32:58 PDT 2006
80
source = /home/bylaska/nwchem-releases/nwchem
81
nwchem branch = Development
105
compiled = Thu_Oct_28_07:10:53_2010
106
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
108
input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/pspw2/pspw2.nw
83
109
prefix = ch3cl.pspw.
84
110
data base = ./ch3cl.pspw.db
91
117
Memory information
92
118
------------------
94
heap = 39321601 doubles = 300.0 Mbytes
95
stack = 13107201 doubles = 100.0 Mbytes
96
global = 52428811 doubles = 400.0 Mbytes (within heap+stack)
97
total = 52428802 doubles = 400.0 Mbytes
120
heap = 104857601 doubles = 800.0 Mbytes
121
stack = 104857601 doubles = 800.0 Mbytes
122
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
123
total = 419430402 doubles = 3200.0 Mbytes
102
128
Directory information
103
129
---------------------
111
137
NWChem Input Module
112
138
-------------------
115
141
GGA testing - fails on Bassi
116
142
----------------------------
245
271
* developed by the group of Prof. John H. Weare *
247
273
****************************************************
248
>>> JOB STARTED AT Tue Jul 11 17:43:50 2006 <<<
274
>>> JOB STARTED AT Fri Oct 29 11:39:54 2010 <<<
249
275
================ input data ========================
276
library name resolved from: environment
277
NWCHEM_NWPW_LIBRARY set to: <
278
/mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/>
279
Generating 1d pseudopotential for C
251
281
Generated formatted_filename: ./C.vpp
282
library name resolved from: environment
283
NWCHEM_NWPW_LIBRARY set to: <
284
/mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/>
285
Generating 1d pseudopotential for Cl
254
287
Generated formatted_filename: ./Cl.vpp
288
library name resolved from: environment
289
NWCHEM_NWPW_LIBRARY set to: <
290
/mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/>
291
Generating 1d pseudopotential for H
257
293
Generated formatted_filename: ./H.vpp
294
library name resolved from: environment
295
NWCHEM_NWPW_LIBRARY set to: <
296
/mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/>
260
298
Generated formatted atomic orbitals, filename: ./C.aorb
299
library name resolved from: environment
300
NWCHEM_NWPW_LIBRARY set to: <
301
/mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/>
263
303
Generated formatted atomic orbitals, filename: ./Cl.aorb
304
library name resolved from: environment
305
NWCHEM_NWPW_LIBRARY set to: <
306
/mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/>
266
308
Generated formatted atomic orbitals, filename: ./H.aorb
268
310
lcao guess, initial psi:ch3cl.pspw.movecs
269
- spin, nalpha, nbeta: 1 7 0
311
- spin, nalpha, nbeta: 1 7
271
314
input psi filename:./ch3cl.pspw.movecs
273
number of processors used: 1
274
parallel mapping : slab
275
parallel mapping : balanced
316
number of processors used: 8
317
processor grid : 8 x 1
318
parallel mapping : slab
319
parallel mapping : balanced
278
322
boundary conditions = periodic (version3)
345
390
============ Grassmann lmbfgs iteration ============
346
>>> ITERATION STARTED AT Tue Jul 11 17:44:06 2006 <<<
391
>>> ITERATION STARTED AT Fri Oct 29 11:39:58 2010 <<<
347
392
iter. Energy DeltaE DeltaRho
348
393
------------------------------------------------------
349
394
- 15 steepest descent iterations performed
350
10 -0.2263435283E+02 -0.37847E-03 0.24874E-01
351
20 -0.2263492032E+02 -0.32303E-05 0.16467E-04
352
30 -0.2263492580E+02 -0.99703E-07 0.24749E-07
395
10 -0.2263435282E+02 -0.37845E-03 0.24872E-01
396
20 -0.2263492032E+02 -0.32310E-05 0.16463E-04
397
30 -0.2263492580E+02 -0.99772E-07 0.24803E-07
353
398
*** tolerance ok. iteration terminated
354
>>> ITERATION ENDED AT Tue Jul 11 17:44:25 2006 <<<
399
>>> ITERATION ENDED AT Fri Oct 29 11:40:00 2010 <<<
357
402
== Summary Of Results ==
359
404
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
361
406
total energy : -0.2263492580E+02 ( -0.45270E+01/ion)
362
total orbital energy: -0.5898319384E+01 ( -0.84262E+00/electron)
363
hartree energy : 0.2053786168E+02 ( 0.29340E+01/electron)
364
exc-corr energy : -0.5886061814E+01 ( -0.84087E+00/electron)
407
total orbital energy: -0.5898319505E+01 ( -0.84262E+00/electron)
408
hartree energy : 0.2053786156E+02 ( 0.29340E+01/electron)
409
exc-corr energy : -0.5886061802E+01 ( -0.84087E+00/electron)
365
410
ion-ion energy : 0.2245153749E+01 ( 0.44903E+00/ion)
367
K.S. kinetic energy : 0.1119024918E+02 ( 0.15986E+01/electron)
368
K.S. V_l energy : -0.5352028967E+02 ( -0.76458E+01/electron)
369
K.S. V_nl energy : 0.2798161068E+01 ( 0.39974E+00/electron)
370
K.S. V_Hart energy : 0.4107572336E+02 ( 0.58680E+01/electron)
371
K.S. V_xc energy : -0.7442163327E+01 ( -0.10632E+01/electron)
372
Virial Coefficient : -0.1527094552E+01
412
kinetic (planewave) : 0.1119024906E+02 ( 0.15986E+01/electron)
413
V_local (planewave) : -0.5352028953E+02 ( -0.76458E+01/electron)
414
V_nl (planewave) : 0.2798161162E+01 ( 0.39974E+00/electron)
415
V_Coul (planewave) : 0.4107572311E+02 ( 0.58680E+01/electron)
416
V_xc. (planewave) : -0.7442163309E+01 ( -0.10632E+01/electron)
417
Virial Coefficient : -0.1527094569E+01
374
419
orbital energies:
375
420
-0.2385784E+00 ( -6.492eV)
418
463
cputime in seconds
419
prologue : 0.155596E+02
420
main loop : 0.186522E+02
421
epilogue : 0.276761E-01
423
cputime/step: 0.239130E+00 ( 78 evalulations, 28 linesearches)
464
prologue : 0.478380E+01
465
main loop : 0.149125E+01
466
epilogue : 0.153470E-01
468
cputime/step: 0.191186E-01 ( 78 evalulations, 28 linesearches)
426
471
Time spent doing total step
427
FFTs : 0.102771E+02 0.131758E+00
428
dot products : 0.170076E+01 0.218046E-01
429
geodesic : 0.208705E+01 0.267571E-01
430
exchange correlation : 0.603438E+01 0.773639E-01
431
local pseudopotentials : 0.984383E-02 0.126203E-03
432
non-local pseudopotentials : 0.246231E+01 0.315681E-01
433
hartree potentials : 0.471201E-01 0.604104E-03
434
structure factors : 0.204386E+01 0.262033E-01
435
masking and packing : 0.291739E+01 0.374024E-01
436
queue fft : 0.534548E+01 0.685318E-01
437
queue fft (serial) : 0.308601E+01 0.395642E-01
438
queue fft (message passing): 0.187046E+01 0.239803E-01
472
FFTs : 0.408857E+00 0.524175E-02
473
dot products : 0.241516E+00 0.309636E-02
474
geodesic : 0.151303E+00 0.193978E-02
475
ffm_dgemm : 0.286572E-01 0.367400E-03
476
fmf_dgemm : 0.435824E-01 0.558749E-03
477
m_diagonalize : 0.733352E-02 0.940194E-04
478
- m_tredq : 0.000000E+00 0.000000E+00
479
- m_getdiags : 0.000000E+00 0.000000E+00
480
- m_tqliq : 0.000000E+00 0.000000E+00
481
- m_eigsrt : 0.000000E+00 0.000000E+00
482
exchange correlation : 0.652606E+00 0.836674E-02
483
local pseudopotentials : 0.271082E-03 0.347541E-05
484
non-local pseudopotentials : 0.119973E+00 0.153811E-02
485
hartree potentials : 0.102260E-01 0.131103E-03
486
ion-ion interaction : 0.165391E-02 0.212040E-04
487
structure factors : 0.527603E+00 0.676415E-02
488
phase factors : 0.371933E-04 0.476837E-06
489
masking and packing : 0.529532E+00 0.678887E-02
490
queue fft : 0.393708E+00 0.504754E-02
491
queue fft (serial) : 0.143523E+00 0.184004E-02
492
queue fft (message passing): 0.224009E+00 0.287191E-02
439
493
HFX potential : 0.000000E+00 0.000000E+00
441
>>> JOB COMPLETED AT Tue Jul 11 17:44:25 2006 <<<
443
Task times cpu: 33.8s wall: 34.2s
494
qmmm LJ : 0.000000E+00 0.000000E+00
495
qmmm residual Q : 0.000000E+00 0.000000E+00
497
>>> JOB COMPLETED AT Fri Oct 29 11:40:00 2010 <<<
499
Task times cpu: 5.8s wall: 6.3s
446
502
NWChem Input Module
447
503
-------------------
450
506
>>>> PSPW Parallel Module - steepest_descent <<<<
451
507
****************************************************
502
559
C : 1 Cl: 1 H : 3
504
561
initial position of ions:
505
1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000
506
2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969
507
3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008
508
4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008
509
5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008
510
G.C. ( 0.00000 0.00000 1.86187 )
511
C.O.M. ( 0.00000 0.00000 -0.19122 )
562
1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000
563
2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969
564
3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008
565
4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008
566
5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008
567
G.C. ( 0.00000 0.00000 1.86187 )
568
C.O.M. ( 0.00000 0.00000 -0.19122 )
513
number of electrons: spin up= 7 down= 7 (fourier space)
514
number of orbitals : spin up= 7 down= 7 (fourier space)
570
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space)
571
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space)
517
574
lattice: a1=< 15.606 0.000 0.000 >
530
587
translation contrained
531
588
time step= 15.80 ficticious mass= 400000.0
532
589
tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion)
590
maximum iterations = 100 ( 10 inner 10 outer )
536
594
================ iteration =========================
537
>>> ITERATION STARTED AT Tue Jul 11 17:44:25 2006 <<<
595
>>> ITERATION STARTED AT Fri Oct 29 11:40:00 2010 <<<
538
596
iter. Energy DeltaE DeltaRho
539
597
------------------------------------------------------
540
10 -0.2263492587E+02 -0.14326E+00 0.16604E-09 0.00000E+00
541
20 -0.2263492590E+02 -0.16577E-09 0.10322E-09 0.00000E+00
598
10 -0.2263492587E+02 -0.14326E+00 0.16623E-09 0.00000E+00
599
20 -0.2263492590E+02 -0.16590E-09 0.10335E-09 0.00000E+00
542
600
*** tolerance ok. iteration terminated.
543
>>> ITERATION ENDED AT Tue Jul 11 17:44:30 2006 <<<
601
>>> ITERATION ENDED AT Fri Oct 29 11:40:01 2010 <<<
547
605
============= summary of results =================
548
606
final position of ions:
549
1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000
550
2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969
551
3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008
552
4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008
553
5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008
554
G.C. ( 0.00000 0.00000 1.86187 )
555
C.O.M. ( 0.00000 0.00000 -0.19122 )
607
1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000
608
2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969
609
3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008
610
4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008
611
5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008
612
G.C. ( 0.00000 0.00000 1.86187 )
613
C.O.M. ( 0.00000 0.00000 -0.19122 )
557
615
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
560
618
total energy : -0.2263492590E+02 ( -0.45270E+01/ion)
561
total orbital energy: -0.5898317702E+01 ( -0.84262E+00/electron)
562
hartree energy : 0.2053786360E+02 ( 0.29340E+01/electron)
563
exc-corr energy : -0.5886062618E+01 ( -0.84087E+00/electron)
619
total orbital energy: -0.5898317799E+01 ( -0.84262E+00/electron)
620
hartree energy : 0.2053786350E+02 ( 0.29340E+01/electron)
621
exc-corr energy : -0.5886062607E+01 ( -0.84087E+00/electron)
564
622
ion-ion energy : 0.2245153749E+01 ( 0.44903E+00/ion)
566
K.S. kinetic energy : 0.1119025802E+02 ( 0.15986E+01/electron)
567
K.S. V_l energy : -0.5352030199E+02 ( -0.76458E+01/electron)
568
K.S. V_nl energy : 0.2798163336E+01 ( 0.39974E+00/electron)
569
K.S. V_Hart energy : 0.4107572721E+02 ( 0.58680E+01/electron)
570
K.S. V_xc energy : -0.7442164279E+01 ( -0.10632E+01/electron)
571
Virial Coefficient : -0.1527093986E+01
624
K.S. kinetic energy : 0.1119025792E+02 ( 0.15986E+01/electron)
625
K.S. V_l energy : -0.5352030187E+02 ( -0.76458E+01/electron)
626
K.S. V_nl energy : 0.2798163407E+01 ( 0.39974E+00/electron)
627
K.S. V_Hart energy : 0.4107572701E+02 ( 0.58680E+01/electron)
628
K.S. V_xc energy : -0.7442164264E+01 ( -0.10632E+01/electron)
629
Virial Coefficient : -0.1527093999E+01
573
631
orbital energies:
574
632
-0.2385787E+00 ( -6.492eV)
607
665
== Molecular Dipole wrt Center of Mass ==
609
mu = ( 0.0016, -0.0007, 0.7880 ) au
667
mu = ( 0.0015, -0.0007, 0.7880 ) au
610
668
|mu| = 0.7880 au, 2.0028 Debye
612
670
output psi filename:./ch3cl.pspw.movecs
614
672
-----------------
615
673
cputime in seconds
616
prologue : 0.491426944732666
617
main loop : 4.28014993667603
618
epilogue : 0.127628087997437
619
total : 4.89920496940613
620
cputime/step: 0.214007496833801
622
-------------------------------
624
FFTs : 2.00800681114197
625
dot products : 0.422951936721802
626
orthonormalization : 0.251960039138794
627
exchange correlation : 1.34052562713623
628
local pseudopotentials : 9.488892555236816E-002
629
non-local pseudopotentials : 0.596103668212891
630
hartree potentials : 7.210493087768555E-003
631
structure factors : 6.286168098449707E-002
632
masking and packing : 0.275479793548584
633
total energy evaluation : 8.700895309448242E-002
634
density : 0.892551422119141
635
allocate and deallocate : 4.126739501953125E-002
636
Hpsi and update : 1.50996041297913
638
>>> JOB COMPLETED AT Tue Jul 11 17:44:30 2006 <<<
640
Task times cpu: 4.7s wall: 4.9s
674
prologue : 0.3888950347900391
675
main loop : 0.3302409648895264
676
epilogue : 5.6558132171630859E-002
677
total : 0.7756941318511963
678
cputime/step: 1.6512048244476319E-002
682
Time spent doing total step
683
FFTs : 0.674508E-01 0.337254E-02
684
dot products : 0.324736E-01 0.162368E-02
685
geodesic : 0.454497E-02 0.227249E-03
686
ffm_dgemm : 0.129364E-01 0.646818E-03
687
fmf_dgemm : 0.179148E-02 0.895739E-04
688
m_diagonalize : 0.200033E-03 0.100017E-04
689
- m_tredq : 0.000000E+00 0.000000E+00
690
- m_getdiags : 0.000000E+00 0.000000E+00
691
- m_tqliq : 0.000000E+00 0.000000E+00
692
- m_eigsrt : 0.000000E+00 0.000000E+00
693
exchange correlation : 0.144036E+00 0.720180E-02
694
local pseudopotentials : 0.276756E-02 0.138378E-03
695
non-local pseudopotentials : 0.260932E-01 0.130466E-02
696
hartree potentials : 0.409126E-03 0.204563E-04
697
ion-ion interaction : 0.583172E-03 0.291586E-04
698
structure factors : 0.255132E-02 0.127566E-03
699
phase factors : 0.282049E-03 0.141025E-04
700
masking and packing : 0.206656E+00 0.103328E-01
701
queue fft : 0.100501E+00 0.502503E-02
702
queue fft (serial) : 0.368311E-01 0.184156E-02
703
queue fft (message passing): 0.568278E-01 0.284139E-02
704
HFX potential : 0.000000E+00 0.000000E+00
705
qmmm LJ : 0.000000E+00 0.000000E+00
706
qmmm residual Q : 0.000000E+00 0.000000E+00
707
>>> JOB COMPLETED AT Fri Oct 29 11:40:01 2010 <<<
709
Task times cpu: 0.7s wall: 0.8s
643
712
NWChem Input Module
644
713
-------------------
647
716
Summary of allocated global arrays
648
717
-----------------------------------
649
718
No active global arrays
656
725
create destroy get put acc scatter gather read&inc
657
726
calls: 8 8 97 10 0 0 0 0
658
number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00
727
number of processes/call 2.44e+00 8.00e+00 0.00e+00 0.00e+00 0.00e+00
659
728
bytes total: 2.61e+04 9.68e+03 0.00e+00 0.00e+00 0.00e+00 0.00e+00
660
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
661
Max memory consumed for GA by this process: 7744 bytes
669
Please use the following acknowledgement where appropriate
670
for results obtained with NWChem:
672
High Performance Computational Chemistry Group, "NWChem, A
673
Computational Chemistry Package for Parallel Computers,
674
Version 5.0" (2006), Pacific Northwest National Laboratory,
675
Richland, Washington 99352-0999, USA.
681
Please use the following citation when publishing results
682
obtained with NWChem:
684
E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski
685
S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao,
686
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha,
687
V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros,
688
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall,
689
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt,
690
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall,
691
D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson,
692
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
693
B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
694
M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
695
"NWChem, A Computational Chemistry Package for Parallel Computers,
697
Pacific Northwest National Laboratory,
698
Richland, Washington 99352-0999, USA.
702
Total times cpu: 38.6s wall: 39.5s
729
bytes remote: 2.07e+04 7.92e+03 0.00e+00 0.00e+00 0.00e+00 0.00e+00
730
Max memory consumed for GA by this process: 1408 bytes
703
732
MA_summarize_allocated_blocks: starting scan ...
704
733
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
705
734
MA usage statistics:
710
739
current number of blocks 0 0
711
maximum number of blocks 135 25
740
maximum number of blocks 172 26
712
741
current total bytes 0 0
713
maximum total bytes 36066420 5706832
714
maximum total K-bytes 36067 5707
715
maximum total M-bytes 37 6
742
maximum total bytes 3138240 800096
743
maximum total K-bytes 3139 801
744
maximum total M-bytes 4 1
749
Please cite the following reference when publishing
750
results obtained with NWChem:
752
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
753
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
754
E. Apra, T.L. Windus, W.A. de Jong
755
"NWChem: a comprehensive and scalable open-source
756
solution for large scale molecular simulations"
757
Comput. Phys. Commun. 181, 1477 (2010)
758
doi:10.1016/j.cpc.2010.04.018
760
AUTHORS & CONTRIBUTORS
761
----------------------
762
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
763
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
764
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
765
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
766
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
767
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
768
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
769
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
770
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
771
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
772
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
773
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
774
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
776
Total times cpu: 6.7s wall: 8.9s