Using device 0 (rank 0, local rank 0, local size 2) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 2) : Quadro GP100
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiGeO AlC H
POSCAR found : 6 types and 223 ions
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 160 x 96 x 64...
creating 32 CUFFT plans with grid size 160 x 96 x 64...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.143058416417E+05 0.14306E+05 -0.38561E+05 2800 0.164E+03
DAV: 2 0.488120441020E+04 -0.94246E+04 -0.90956E+04 3056 0.377E+02
DAV: 3 0.250100569640E+04 -0.23802E+04 -0.22945E+04 3720 0.200E+02
DAV: 4 0.211639837877E+04 -0.38461E+03 -0.34822E+03 3724 0.782E+01
DAV: 5 0.206622410021E+04 -0.50174E+02 -0.43783E+02 4108 0.207E+01 0.510E+03
DAV: 6 0.193906913516E+04 -0.12715E+03 -0.23364E+03 4232 0.687E+01 0.106E+03
DAV: 7 0.959665046285E+03 -0.97940E+03 -0.11201E+04 4304 0.787E+01 0.104E+03
DAV: 8 0.426533063847E+03 -0.53313E+03 -0.31915E+04 4520 0.175E+02 0.146E+03
DAV: 9 0.227424800986E+04 0.18477E+04 -0.58847E+03 3476 0.921E+01 0.634E+02
DAV: 10 0.235379387099E+04 0.79546E+02 -0.44212E+03 3800 0.637E+01 0.417E+02
DAV: 11 0.209627741020E+04 -0.25752E+03 -0.51625E+03 3992 0.759E+01 0.434E+02
DAV: 12 0.736360677990E+03 -0.13599E+04 -0.11664E+04 4408 0.907E+01 0.646E+02
DAV: 13 0.180635747001E+04 0.10700E+04 -0.76470E+03 3944 0.854E+01 0.726E+02
DAV: 14 0.159841990400E+04 -0.20794E+03 -0.23566E+03 3552 0.429E+01 0.640E+02
DAV: 15 0.189753560525E+04 0.29912E+03 -0.21774E+02 3360 0.190E+01 0.569E+02
DAV: 16 0.191970151958E+04 0.22166E+02 -0.49612E+01 3232 0.790E+00 0.557E+02
DAV: 17 0.192045147474E+04 0.74996E+00 -0.44816E+00 3568 0.231E+00 0.554E+02
DAV: 18 0.186825709729E+04 -0.52194E+02 -0.14891E+01 3496 0.209E+00 0.565E+02
DAV: 19 0.191606151177E+04 0.47804E+02 -0.22089E+02 3200 0.172E+01 0.497E+02
DAV: 20 0.188337575096E+04 -0.32686E+02 -0.10137E+02 3192 0.969E+00 0.467E+02
DAV: 21 0.187035106871E+04 -0.13025E+02 -0.63854E+01 3320 0.757E+00 0.436E+02
DAV: 22 0.186825955850E+04 -0.20915E+01 -0.67587E+01 3272 0.837E+00 0.383E+02
DAV: 23 0.187139822305E+04 0.31387E+01 -0.68108E+01 3128 0.101E+01 0.328E+02
DAV: 24 0.186243706550E+04 -0.89612E+01 -0.30494E+01 3176 0.656E+00 0.316E+02
DAV: 25 0.188695852900E+04 0.24521E+02 -0.52164E+01 3496 0.895E+00 0.291E+02
DAV: 26 0.192659691701E+04 0.39638E+02 -0.58870E+01 3216 0.795E+00 0.265E+02
DAV: 27 0.201747564709E+04 0.90879E+02 -0.45570E+01 3368 0.868E+00 0.265E+02
DAV: 28 0.204137311051E+04 0.23897E+02 -0.18880E+01 3368 0.356E+00 0.260E+02
DAV: 29 0.205349851848E+04 0.12125E+02 -0.55017E+00 3472 0.168E+00 0.262E+02
DAV: 30 0.203541893055E+04 -0.18080E+02 -0.14506E+01 3304 0.378E+00 0.286E+02
DAV: 31 0.202961328540E+04 -0.58056E+01 -0.20137E+00 3176 0.142E+00 0.290E+02
DAV: 32 0.204412994021E+04 0.14517E+02 -0.21308E+00 3380 0.130E+00 0.286E+02
DAV: 33 0.204696379349E+04 0.28339E+01 -0.17837E+00 3280 0.579E-01 0.281E+02
DAV: 34 0.203370516381E+04 -0.13259E+02 -0.55854E-01 3232 0.945E-01 0.283E+02
DAV: 35 0.204484308903E+04 0.11138E+02 -0.63670E-01 3192 0.885E-01 0.279E+02
DAV: 36 0.205205272934E+04 0.72096E+01 -0.10842E+01 3384 0.302E+00 0.276E+02
DAV: 37 0.205350772314E+04 0.14550E+01 -0.15501E+00 3208 0.113E+00 0.275E+02
DAV: 38 0.204770703522E+04 -0.58007E+01 -0.63857E+00 3608 0.928E-01 0.285E+02
DAV: 39 0.202279359493E+04 -0.24913E+02 -0.24260E+01 3456 0.219E+00 0.279E+02
DAV: 40 0.202121461395E+04 -0.15790E+01 -0.23935E+00 3168 0.106E+00 0.279E+02
DAV: 41 0.202517090294E+04 0.39563E+01 -0.10262E+01 3416 0.193E+00 0.290E+02
DAV: 42 0.202567322505E+04 0.50232E+00 -0.10123E+01 3272 0.113E+00 0.289E+02
DAV: 43 0.203541631848E+04 0.97431E+01 -0.34795E+00 3304 0.168E+00 0.282E+02
DAV: 44 0.203819780617E+04 0.27815E+01 -0.41787E+00 3392 0.893E-01 0.281E+02
DAV: 45 0.203869100569E+04 0.49320E+00 -0.15954E-01 3608 0.348E-01 0.282E+02
DAV: 46 0.204177206603E+04 0.30811E+01 -0.92167E-01 3192 0.490E-01 0.283E+02
DAV: 47 0.204568236253E+04 0.39103E+01 -0.82427E+00 3368 0.584E-01 0.281E+02
DAV: 48 0.205399078840E+04 0.83084E+01 -0.33023E+00 3424 0.132E+00 0.289E+02
DAV: 49 0.205710223894E+04 0.31115E+01 -0.66754E+00 3408 0.110E+00 0.285E+02
DAV: 50 0.205958365217E+04 0.24814E+01 -0.39911E+00 3408 0.134E+00 0.283E+02
DAV: 51 0.162242500466E+04 -0.43716E+03 -0.16586E+03 3888 0.265E+01 0.839E+02
DAV: 52 0.171851314198E+04 0.96088E+02 -0.25919E+02 3440 0.116E+01 0.845E+02
DAV: 53 0.172047184411E+04 0.19587E+01 -0.46117E+01 3664 0.350E+00 0.858E+02
DAV: 54 0.172271363907E+04 0.22418E+01 -0.69758E+00 3944 0.121E+00 0.865E+02
DAV: 55 0.172258230278E+04 -0.13134E+00 -0.86544E-01 3624 0.394E-01 0.866E+02
DAV: 56 0.180789178509E+04 0.85309E+02 -0.48173E+01 3672 0.965E+00 0.832E+02
DAV: 57 0.180482906223E+04 -0.30627E+01 -0.33475E+01 3512 0.651E+00 0.845E+02
DAV: 58 0.183023556207E+04 0.25406E+02 -0.22647E+01 3432 0.416E+00 0.846E+02
DAV: 59 0.171885822691E+04 -0.11138E+03 -0.25223E+01 3312 0.459E+00 0.873E+02
DAV: 60 0.163913788490E+04 -0.79720E+02 -0.24234E+01 3420 0.370E+00 0.903E+02
DAV: 61 0.228563716893E+04 0.64650E+03 -0.27020E+03 3232 0.271E+01 0.451E+02
DAV: 62 0.231304994530E+04 0.27413E+02 -0.76101E+02 3608 0.193E+01 0.395E+02
DAV: 63 0.227194095211E+04 -0.41109E+02 -0.59363E+02 3720 0.165E+01 0.422E+02
DAV: 64 0.223766126088E+04 -0.34280E+02 -0.30100E+02 3804 0.125E+01 0.484E+02
DAV: 65 0.223313647175E+04 -0.45248E+01 -0.10959E+02 3764 0.675E+00 0.481E+02
DAV: 66 0.219258533427E+04 -0.40551E+02 -0.64717E+01 3624 0.794E+00 0.523E+02
DAV: 67 0.222673401974E+04 0.34149E+02 -0.79299E+01 3520 0.620E+00 0.511E+02
DAV: 68 0.219953687652E+04 -0.27197E+02 -0.37865E+01 3480 0.398E+00 0.522E+02
DAV: 69 0.222402664388E+04 0.24490E+02 -0.87333E+00 3368 0.245E+00 0.523E+02
DAV: 70 0.222105416346E+04 -0.29725E+01 -0.12462E+01 3472 0.141E+00 0.531E+02
DAV: 71 0.222145277563E+04 0.39861E+00 -0.37889E+02 3816 0.809E+00 0.513E+02
DAV: 72 0.221018370961E+04 -0.11269E+02 -0.14935E+02 3456 0.118E+01 0.514E+02
DAV: 73 0.221096421601E+04 0.78051E+00 -0.55913E+01 3512 0.576E+00 0.533E+02
DAV: 74 0.220824837186E+04 -0.27158E+01 -0.33170E+01 3440 0.318E+00 0.534E+02
DAV: 75 0.220416031765E+04 -0.40881E+01 -0.14540E+01 3648 0.175E+00 0.536E+02
DAV: 76 0.222456332787E+04 0.20403E+02 -0.74102E+01 3432 0.883E+00 0.515E+02
DAV: 77 0.222002341309E+04 -0.45399E+01 -0.61341E+01 3488 0.722E+00 0.505E+02
DAV: 78 0.220693395502E+04 -0.13089E+02 -0.44470E+01 3688 0.757E+00 0.506E+02
DAV: 79 0.220842784547E+04 0.14939E+01 -0.30681E+01 3240 0.458E+00 0.515E+02
DAV: 80 0.221890901228E+04 0.10481E+02 -0.81385E+00 3360 0.275E+00 0.505E+02
DAV: 81 0.217676924581E+04 -0.42140E+02 -0.14822E+02 3568 0.808E+00 0.490E+02
DAV: 82 0.218618807549E+04 0.94188E+01 -0.42520E+01 3512 0.590E+00 0.468E+02
DAV: 83 0.219829678469E+04 0.12109E+02 -0.26919E+01 3448 0.489E+00 0.462E+02
DAV: 84 0.220908304513E+04 0.10786E+02 -0.16306E+01 3576 0.363E+00 0.460E+02
DAV: 85 0.220746662329E+04 -0.16164E+01 -0.14294E+01 3528 0.322E+00 0.457E+02
DAV: 86 0.219956462163E+04 -0.79020E+01 -0.26431E+02 3416 0.145E+01 0.323E+02
DAV: 87 0.226358989559E+04 0.64025E+02 -0.77258E+01 3320 0.945E+00 0.183E+02
DAV: 88 0.227422468089E+04 0.10635E+02 -0.38245E+01 3528 0.619E+00 0.337E+02
DAV: 89 0.227674011222E+04 0.25154E+01 -0.92655E+01 3240 0.652E+00 0.188E+02
DAV: 90 0.229623681271E+04 0.19497E+02 -0.75769E+01 3456 0.478E+00 0.343E+02
DAV: 91 0.230119229657E+04 0.49555E+01 -0.25821E+01 3296 0.403E+00 0.363E+02
DAV: 92 0.230337955764E+04 0.21873E+01 -0.99503E+00 3312 0.291E+00 0.423E+02
DAV: 93 0.230291041063E+04 -0.46915E+00 -0.69452E+00 3336 0.145E+00 0.397E+02
DAV: 94 0.230143007118E+04 -0.14803E+01 -0.40489E+00 3244 0.120E+00 0.399E+02
DAV: 95 0.231040142793E+04 0.89714E+01 -0.16759E+02 3024 0.339E+00 0.395E+02
DAV: 96 0.221098461736E+04 -0.99417E+02 -0.13651E+02 3248 0.123E+01 0.371E+02
DAV: 97 0.225840614711E+04 0.47422E+02 -0.36460E+01 3288 0.603E+00 0.435E+02
DAV: 98 0.225366493468E+04 -0.47412E+01 -0.11818E+01 3232 0.320E+00 0.443E+02
DAV: 99 0.225690564624E+04 0.32407E+01 -0.10708E+01 3472 0.279E+00 0.493E+02
DAV: 100 0.225432105860E+04 -0.25846E+01 -0.16612E+01 3184 0.165E+00 0.477E+02
DAV: 101 0.219229993312E+04 -0.62021E+02 -0.14021E+02 3760 0.164E+01 0.495E+02
DAV: 102 0.226525363408E+04 0.72954E+02 -0.89504E+01 3552 0.981E+00 0.516E+02
DAV: 103 0.227241085971E+04 0.71572E+01 -0.70940E+01 3640 0.658E+00 0.491E+02
DAV: 104 0.227231846381E+04 -0.92396E-01 -0.38662E+01 3680 0.487E+00 0.492E+02
DAV: 105 0.227737519944E+04 0.50567E+01 -0.21381E+01 3464 0.370E+00 0.414E+02
DAV: 106 0.228211577283E+04 0.47406E+01 -0.47339E+01 3632 0.498E+00 0.454E+02
DAV: 107 0.227181727001E+04 -0.10299E+02 -0.27892E+01 3640 0.441E+00 0.447E+02
DAV: 108 0.227731775186E+04 0.55005E+01 -0.76898E+00 3456 0.214E+00 0.442E+02
DAV: 109 0.227730023243E+04 -0.17519E-01 -0.16319E+00 3344 0.853E-01 0.447E+02
DAV: 110 0.228025062852E+04 0.29504E+01 -0.17873E+00 3632 0.932E-01 0.451E+02
DAV: 111 0.229789799603E+04 0.17647E+02 -0.70476E+01 3600 0.773E+00 0.459E+02
DAV: 112 0.230998095185E+04 0.12083E+02 -0.39499E+01 3496 0.658E+00 0.479E+02
DAV: 113 0.232448625949E+04 0.14505E+02 -0.30031E+01 3488 0.469E+00 0.455E+02
DAV: 114 0.231846713366E+04 -0.60191E+01 -0.33331E+01 3560 0.378E+00 0.477E+02
DAV: 115 0.232016346918E+04 0.16963E+01 -0.10864E+01 3468 0.234E+00 0.461E+02
DAV: 116 0.229343594152E+04 -0.26728E+02 -0.86745E+01 3864 0.633E+00 0.454E+02
DAV: 117 0.231368232903E+04 0.20246E+02 -0.60617E+01 3688 0.585E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.01777 new 1079.99746
0.459E+02
DAV: 118 0.232432063935E+04 0.10638E+02 -0.23756E+01 3448 0.234E+00 0.464E+02
DAV: 119 0.228329865206E+04 -0.41022E+02 -0.23267E+01 3504 0.319E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00164 new 1080.01392
0.441E+02
DAV: 120 0.228610081062E+04 0.28022E+01 -0.75201E+00 3320 0.177E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.01392 new 1080.00100
0.443E+02
DAV: 121 0.230921063781E+04 0.23110E+02 -0.30269E+01 3640 0.455E+00 0.438E+02
DAV: 122 0.230611201291E+04 -0.30986E+01 -0.11775E+01 3336 0.282E+00 0.424E+02
DAV: 123 0.228881719202E+04 -0.17295E+02 -0.18187E+01 3512 0.196E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1079.99535 new 1080.00646
0.434E+02
DAV: 124 0.227990780805E+04 -0.89094E+01 -0.44263E+00 3368 0.165E+00 0.419E+02
DAV: 125 0.227876781142E+04 -0.11400E+01 -0.61573E-01 3668 0.621E-01 0.422E+02
DAV: 126 0.229016757728E+04 0.11400E+02 -0.39782E+01 3640 0.585E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00072 new 1080.03228
0.461E+02
DAV: 127 0.230600180477E+04 0.15834E+02 -0.19662E+01 3688 0.390E+00 0.432E+02
DAV: 128 0.231719086205E+04 0.11189E+02 -0.17129E+01 3400 0.311E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.02347 new 1079.97465
0.426E+02
DAV: 129 0.232254824432E+04 0.53574E+01 -0.10010E+01 3520 0.214E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1079.97465 new 1080.00651
0.428E+02
DAV: 130 0.232434255749E+04 0.17943E+01 -0.11478E+01 3632 0.288E+00 0.409E+02
DAV: 131 0.211520384315E+04 -0.20914E+03 -0.52247E+02 3528 0.125E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00907 new 1087.88231
0.309E+02
DAV: 132 0.219731945028E+04 0.82116E+02 0.66252E+01 3272 0.109E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1087.88231 new 1082.25119
0.268E+02
DAV: 133 0.225239572977E+04 0.55076E+02 -0.15189E+01 3688 0.809E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1082.25119 new 1080.43737
0.313E+02
DAV: 134 0.225452404295E+04 0.21283E+01 -0.12066E+01 3524 0.371E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.43737 new 1081.60405
0.307E+02
DAV: 135 0.224733767262E+04 -0.71864E+01 0.32126E+01 3932 0.286E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1081.60405 new 1085.22803
0.327E+02
DAV: 136 0.216703303957E+04 -0.80305E+02 0.80631E+01 3592 0.597E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1085.22803 new 1087.78877
0.353E+02
DAV: 137 -0.242904474866E+03 -0.24099E+04 -0.22806E+04 3980 0.499E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1087.78877 new 1102.88456
0.393E+02
DAV: 138 0.131875605423E+04 0.15617E+04 -0.87535E+00 3632 0.209E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1102.88456 new 1099.33246
0.359E+02
DAV: 139 -0.113056762769E+08 -0.11307E+08 -0.10767E+07 3512 0.426E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1099.33246 new 1085.14210
0.311E+04
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task120367"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 2 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
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