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