[CPMD-list] MD crash with more than 2 node using Vanderbilt PPs
kissed at postech.ac.kr
kissed at postech.ac.kr
Sun Aug 18 10:27:31 CEST 2002
Dear All,
I perform MD with 64 water using Vanderbilt PPs
Molecular Dynamics runs crash if I use more than 2 nodes.
With 1 node it does run.
But with more than 2 cpus, it crash without any error messages.
It stop after printing
192 H 5.738890 -0.027930 4.325696
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 576
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
Thanks in advance
SeungBum Suh
&CPMD
MOLECULAR DYNAMICS CP
RESTART WAVEFUNCTION LATEST
TRAJECTORY SAMPLE
10
TEMPERATURE
300.
NOSE IONS MASSIVE
300.0D0 5000.0D0
MAXSTEP
1000
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
12.42066 1.0 1.0 0.0 0.0 0.0
CUTOFF
25.
&END
&DFT
FUNCTIONAL BLYP
GC-CUTOFF
5.D-5
&ATOMS
*o_ps.uspp BINARY NEWF
LMAX=P
64
-0.17126 -5.41610 0.28145
2.42316 -3.20667 -4.14817
-0.53403 -2.54222 0.35198
4.80161 -3.02471 4.40582
6.09046 5.96596 -2.27829
-3.41869 -2.57178 6.21276
-4.37821 5.44021 5.43889
-4.08700 1.60953 -0.51872
-5.26265 4.25588 0.53714
-0.77168 2.93568 -3.83648
-5.47005 0.42751 2.12088
4.00045 1.62657 -4.14302
-2.78215 4.15620 -1.21420
3.47914 -1.76760 6.34347
-3.43156 -2.33441 2.42388
-6.24424 -2.36158 2.21336
-2.43578 3.69615 3.35991
-5.25082 4.08025 3.31371
3.64274 5.75768 0.01891
1.79144 4.77391 2.30176
-4.00900 0.44235 5.83465
-5.50786 -4.40763 5.49496
-0.63109 4.46922 0.93437
4.36474 3.18870 0.35805
3.52892 -5.68090 -5.78709
-2.11450 -6.05570 -3.04451
0.24128 4.74218 -5.68843
2.16133 1.39663 5.61323
-5.27055 0.05798 -3.02493
2.85769 -3.78325 2.66752
0.71284 2.20911 0.35020
6.11184 -0.32698 -0.57160
-2.41116 -4.68944 1.63353
1.55802 3.98583 -2.77965
1.07942 -5.05263 -6.20751
0.20556 -4.18058 3.75533
5.56169 -3.89943 -4.62270
-1.01576 -3.46217 -4.84091
-1.48783 -1.97152 4.31933
-0.71629 0.11196 1.97306
5.02643 2.41201 2.96002
4.18600 4.56302 -3.43618
5.85441 -0.14821 -5.36109
1.30217 -1.60648 -1.51701
3.10854 1.82097 -1.59976
4.11271 -2.32757 -0.26337
1.21210 -1.09466 5.02285
-0.19417 0.98183 -1.88017
5.27948 -4.58827 0.92635
-3.03581 1.02445 3.08360
-2.14869 -0.78669 -0.93660
-2.39516 -5.60869 4.22371
3.21610 -4.45847 -1.76738
5.97877 -3.75652 -1.89803
-3.95814 -5.65363 -0.39767
2.71061 -0.06800 0.36588
3.74102 5.09289 4.29713
0.61641 6.65811 -2.44167
-4.39407 4.78246 -4.20190
-3.75957 2.14420 -4.23539
-3.74366 -2.72166 -1.85602
0.35851 -1.14328 -3.96970
-0.10272 3.08971 4.64402
3.21194 0.41042 3.15290
*h_ps.uspp BINARY NEWF
LMAX=S
128
-0.14720 -6.27224 0.74485
0.22850 -5.69748 -0.57412
2.93553 -2.71516 -4.83168
2.18162 -3.99726 -4.66839
-0.42217 -3.50531 0.50143
0.23178 -2.37637 -0.22404
5.35619 -2.86686 3.60625
5.34644 -3.73879 4.80798
6.73170 5.35949 -2.70418
5.25826 5.71948 -2.73604
-2.66671 -2.71136 6.82195
-2.95517 -2.36641 5.37260
-3.61285 5.97444 5.13442
-4.61716 4.99291 4.59804
-4.72698 0.92776 -0.21437
-3.30121 1.04485 -0.67026
-4.80516 3.39856 0.42084
-6.08635 4.05073 0.04442
-1.74575 2.99092 -3.74106
-0.58583 2.28109 -3.12288
-5.86259 1.15064 2.64864
-4.53041 0.51445 2.35141
-3.48529 3.57844 -0.84991
-3.02858 4.13988 -2.16689
3.38530 1.53926 -4.90220
4.60796 0.87347 -4.30489
3.84088 -2.35356 5.64341
4.18351 -1.08357 6.40443
-2.68995 -2.04777 2.99047
-3.09907 -3.21564 2.17170
-5.29132 -2.56961 2.32487
-6.19804 -1.38645 2.20316
-3.38363 3.92501 3.30471
-2.05004 4.39115 2.78382
-5.80799 3.28779 3.19888
-5.12789 4.37309 2.39206
4.45913 6.16966 0.35227
3.40750 6.40763 -0.67966
0.91070 4.75440 1.86830
2.32283 5.12962 1.55681
-4.10981 0.22257 4.88968
-3.35967 -0.21949 6.13692
-4.75346 -3.81558 5.70222
-5.07573 -5.27807 5.59654
-1.42205 4.29288 0.38331
-0.03898 3.74003 0.64191
3.86215 4.01313 0.17829
4.15123 2.70089 -0.46503
3.88179 -6.42502 -5.25752
3.70328 -6.01216 -6.69003
-2.89886 -6.34693 -3.54616
-2.45694 -6.13693 -2.12715
0.09139 4.28485 -6.54055
-0.10687 4.05419 -5.08142
2.93787 1.57196 5.03557
1.47971 1.97168 5.20983
-4.62431 -0.68006 -2.96716
-5.64114 -0.00417 -2.12036
3.27795 -4.40384 2.04023
3.60946 -3.58624 3.26806
1.64096 1.87226 0.26773
0.34390 1.82895 -0.47833
5.42401 -1.01201 -0.70232
6.10284 -0.29445 0.41052
-3.03599 -5.11011 0.99651
-1.58905 -4.97510 1.18933
0.94301 3.55886 -3.40797
1.80284 3.25135 -2.17177
2.05398 -5.12674 -6.30011
0.90192 -5.88528 -5.71888
0.55947 -4.56938 4.57272
1.02743 -3.85703 3.32547
4.86547 -4.46495 -5.00286
6.22100 -3.89422 -5.35172
-0.52295 -4.18605 -5.27975
-1.70143 -3.94730 -4.33239
-0.62894 -1.55206 4.53862
-1.14827 -2.80924 3.94076
-0.38951 -0.80414 1.86143
0.03544 0.65958 1.67810
4.50234 2.43608 2.12858
4.57302 1.69245 3.45154
4.28034 3.68481 -3.86135
3.23063 4.53845 -3.21178
6.63188 0.06925 -5.90943
6.25822 -0.29945 -4.48865
1.82177 -2.35804 -1.89003
0.78658 -1.35931 -2.32158
3.57809 1.66097 -2.44417
3.20955 0.94874 -1.16667
4.34469 -2.99729 -0.94262
4.01618 -2.90002 0.53286
1.67691 -1.53454 5.75815
1.37948 -0.16495 5.24412
0.10897 0.63349 -2.74501
-0.59403 0.17867 -1.49805
5.61156 -3.80883 1.42851
5.69800 -4.38706 0.05678
-2.33945 0.51783 2.62134
-2.55411 1.86562 3.22000
-2.73425 -1.48221 -1.31079
-1.77030 -1.25934 -0.16609
-2.52766 -5.38801 3.27666
-1.48480 -5.26771 4.36689
2.33516 -4.88609 -1.84246
3.26769 -4.02907 -2.63955
5.87936 -4.72397 -1.99733
5.70875 -3.48800 -2.79131
-4.24088 -6.58315 -0.26236
-4.72368 -5.33905 -0.91547
2.06501 -0.43280 -0.28503
3.38785 -0.77569 0.37114
2.95917 5.13262 3.71046
4.18691 4.29853 3.96100
-0.15638 6.53226 -3.03614
1.06427 5.79911 -2.63059
-4.52883 4.93638 -5.15560
-4.58052 3.82136 -4.18131
-3.90869 1.66129 -5.07771
-4.42450 1.70038 -3.66457
-3.39213 -3.56409 -1.52108
-4.68808 -2.91136 -1.98057
-0.43465 -1.68911 -4.16111
1.04889 -1.70251 -4.39379
-1.06466 3.20145 4.49473
0.21845 3.12190 3.71923
2.96108 -0.30991 3.76887
3.03689 -0.01478 2.28906
&END
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