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COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999
19
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007
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COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
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2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
20
21
Pacific Northwest National Laboratory,
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22
Battelle Memorial Institute.
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Contents of RTDB ./test.db
124
--------------------------
126
Entry Type[nelem] Date
127
--------------------------- ---------------------- ------------------------
128
smd:rcut double[1] Tue Apr 29 12:06:45 2008
130
smd:coordfile char[13] Tue Apr 29 12:06:45 2008
132
smd:nequil int[1] Tue Apr 29 12:06:45 2008
134
smd:veloc:input char[8] Tue Apr 29 12:06:45 2008
136
smd:step double[1] Tue Apr 29 12:06:45 2008
138
smd:ndata int[1] Tue Apr 29 12:06:45 2008
140
smd:kvec int[3] Tue Apr 29 12:06:45 2008
142
smd:nprint int[1] Tue Apr 29 12:06:45 2008
144
smd:temp_target double[1] Tue Apr 29 12:06:45 2008
146
smd:ewald double[1] Tue Apr 29 12:06:45 2008
148
smd:lat_a double[3] Tue Apr 29 12:06:45 2008
149
1.96615550600000e+01 0.00000000000000e+00 0.00000000000000e+00
150
smd:lat_b double[3] Tue Apr 29 12:06:45 2008
151
0.00000000000000e+00 1.96615550600000e+01 0.00000000000000e+00
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smd:lat_c double[3] Tue Apr 29 12:06:45 2008
153
0.00000000000000e+00 0.00000000000000e+00 1.96615550600000e+01
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smd:veloc:output char[9] Tue Apr 29 12:06:45 2008
156
smd:paramfile char[8] Tue Apr 29 12:06:45 2008
158
file_prefix char[5] Tue Apr 29 12:06:45 2008
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smd:verlet double[1] Tue Apr 29 12:06:45 2008
162
rtdb:stored:state logical[3] Tue Apr 29 12:06:45 2008
117
current tokeninput 2 5
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current tokenoutput 4 5
165
119
in task_smd_dynamics
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found istart in srtdb 0
169
BOND 2 3 1 1.632993 0.
172
BOND 5 6 1 1.632993 0.
124
BOND 1 2 1 1.00000000000000 0.00000000000000
125
BOND 1 3 1 1.00000000000000 0.00000000000000
126
BOND 2 3 1 1.63299300000000 0.00000000000000
127
BOND 4 5 1 1.00000000000000 0.00000000000000
128
BOND 4 6 1 1.00000000000000 0.00000000000000
129
BOND 5 6 1 1.63299300000000 0.00000000000000
173
130
in smd_vel_init_system
175
133
parameters = parameters
176
134
lattice = lattice
312
238
obtained with NWChem:
314
240
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
315
M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols,
316
S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison,
317
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
318
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
319
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
320
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
321
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
322
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
323
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
324
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
325
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong,
241
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
242
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
243
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
244
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
245
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
246
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
247
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
248
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
249
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
250
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
251
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
252
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe,
253
A. Wong, and Z. Zhang,
327
254
"NWChem, A Computational Chemistry Package for Parallel Computers,
255
Version 5.1.1" (2008),
329
256
Pacific Northwest National Laboratory,
330
257
Richland, Washington 99352-0999, USA.
334
Total times cpu: 0.6s wall: 1.4s
261
Total times cpu: 0.3s wall: 0.4s