[CPMD-list] MD crash with more than 2 node using Vanderbilt PPs
Juerg Hutter
hutter at pci.unizh.ch
Sun Aug 18 17:46:41 CEST 2002
Hi
the problem is in file noforce.F : you have to change line 171.
C ==--------------------------------------------------------------==
C == ROTATE ELECTRONIC FORCE BACK INTO NONORTHOGONAL BASIS ==
C ==--------------------------------------------------------------==
IF(PARENT) CALL DCOPY(NSTATE*NSTATE,XMAT2(1,1),1,SMAT(1),1)
^^^^^^^^^^
||
this is new
This should fix the code.
BTW. I assume you are familiar with the implications of the
option : NOSE IONS MASSIVE
-------
If not, I propose to use the standard thermostats (NOSE IONS).
regards
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 1 635 4491
Physical Chemistry Institute FAX : ++41 1 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Sun, 18 Aug 2002 kissed at postech.ac.kr wrote:
> 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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