Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 SiO B H
POSCAR found : 4 types and 38 ions
NWRITE = 1
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 CUDA streams...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.180274386785E+04 0.18027E+04 -0.48893E+04 762 0.100E+03
DAV: 2 0.836669296071E+03 -0.96607E+03 -0.92728E+03 1020 0.248E+02
DAV: 3 0.636528107051E+03 -0.20014E+03 -0.18719E+03 1218 0.102E+02
DAV: 4 0.621459563531E+03 -0.15069E+02 -0.14705E+02 1029 0.295E+01
DAV: 5 0.620945854939E+03 -0.51371E+00 -0.51151E+00 1065 0.574E+00 0.120E+03
DAV: 6 0.581090970512E+03 -0.39855E+02 -0.13080E+03 1233 0.988E+01 0.334E+02
DAV: 7 0.541413473434E+03 -0.39677E+02 -0.19794E+03 1311 0.904E+01 0.411E+02
DAV: 8 0.691992735065E+03 0.15058E+03 -0.96624E+02 1173 0.853E+01 0.221E+02
DAV: 9 0.664279841597E+03 -0.27713E+02 -0.27104E+02 975 0.354E+01 0.207E+02
DAV: 10 0.663602836437E+03 -0.67701E+00 -0.12156E+01 1011 0.824E+00 0.213E+02
DAV: 11 0.661276024255E+03 -0.23268E+01 -0.62823E-01 1029 0.224E+00 0.210E+02
DAV: 12 0.651339149992E+03 -0.99369E+01 -0.68994E+00 1047 0.851E+00 0.137E+02
DAV: 13 0.688086839687E+03 0.36748E+02 -0.46985E+01 939 0.228E+01 0.162E+02
DAV: 14 0.560577229636E+03 -0.12751E+03 -0.34169E+02 1047 0.545E+01 0.376E+02
DAV: 15 0.557079744607E+03 -0.34975E+01 -0.75083E+01 966 0.256E+01 0.420E+02
DAV: 16 0.578244945014E+03 0.21165E+02 -0.59390E+00 1011 0.722E+00 0.403E+02
DAV: 17 0.568108814014E+03 -0.10136E+02 -0.48769E+02 1077 0.150E+01 0.312E+02
DAV: 18 0.513415292808E+03 -0.54694E+02 -0.25075E+02 1014 0.425E+01 0.437E+02
DAV: 19 0.476135675216E+03 -0.37280E+02 -0.63316E+01 1029 0.185E+01 0.444E+02
DAV: 20 0.445209594448E+03 -0.30926E+02 -0.70554E+00 984 0.867E+00 0.449E+02
DAV: 21 0.411193189449E+03 -0.34016E+02 -0.39974E+00 984 0.700E+00 0.464E+02
DAV: 22 0.434011368831E+03 0.22818E+02 -0.14395E+00 930 0.427E+00 0.456E+02
DAV: 23 0.532711008410E+03 0.98700E+02 -0.31787E+01 930 0.204E+01 0.442E+02
DAV: 24 0.552264752745E+03 0.19554E+02 -0.10260E+01 930 0.924E+00 0.450E+02
DAV: 25 0.582877961724E+03 0.30613E+02 -0.14241E+01 1101 0.111E+01 0.419E+02
DAV: 26 0.635444340039E+03 0.52566E+02 -0.85808E+01 912 0.343E+01 0.400E+02
DAV: 27 0.658825312059E+03 0.23381E+02 -0.76289E+01 921 0.329E+01 0.388E+02
DAV: 28 0.658058145593E+03 -0.76717E+00 -0.12296E+01 939 0.930E+00 0.398E+02
DAV: 29 0.648542953815E+03 -0.95152E+01 -0.60518E+00 1047 0.104E+01 0.401E+02
DAV: 30 0.650972725377E+03 0.24298E+01 -0.55705E+00 948 0.779E+00 0.392E+02
DAV: 31 0.666379890091E+03 0.15407E+02 -0.51981E+01 984 0.282E+01 0.388E+02
DAV: 32 0.665289265005E+03 -0.10906E+01 -0.12112E+01 867 0.992E+00 0.392E+02
DAV: 33 0.666699461692E+03 0.14102E+01 -0.63695E-01 1020 0.240E+00 0.393E+02
DAV: 34 0.663515330913E+03 -0.31841E+01 -0.41966E-01 1110 0.204E+00 0.400E+02
DAV: 35 0.674080788981E+03 0.10565E+02 -0.22185E+01 1056 0.177E+01 0.410E+02
DAV: 36 0.668230722816E+03 -0.58501E+01 -0.38703E+01 1056 0.258E+01 0.394E+02
DAV: 37 0.666836245191E+03 -0.13945E+01 -0.12970E+01 1029 0.158E+01 0.389E+02
DAV: 38 0.649574722621E+03 -0.17262E+02 -0.15427E+01 912 0.953E+00 0.387E+02
DAV: 39 0.640453064822E+03 -0.91217E+01 -0.24628E+00 966 0.452E+00 0.387E+02
DAV: 40 0.637886632936E+03 -0.25664E+01 -0.74977E-01 930 0.305E+00 0.386E+02
DAV: 41 0.636297050901E+03 -0.15896E+01 -0.17693E-01 984 0.166E+00 0.385E+02
DAV: 42 0.638058606474E+03 0.17616E+01 -0.10892E-01 858 0.105E+00 0.386E+02
DAV: 43 0.636577006075E+03 -0.14816E+01 -0.29755E-02 912 0.711E-01 0.386E+02
DAV: 44 0.624990253208E+03 -0.11587E+02 -0.16313E+00 912 0.470E+00 0.389E+02
DAV: 45 0.626023244180E+03 0.10330E+01 -0.22265E-01 858 0.155E+00 0.386E+02
DAV: 46 0.613613796956E+03 -0.12409E+02 -0.16572E+00 1020 0.561E+00 0.387E+02
DAV: 47 0.612266972121E+03 -0.13468E+01 -0.48552E-01 894 0.206E+00 0.384E+02
DAV: 48 0.611380548179E+03 -0.88642E+00 -0.94418E-02 1074 0.114E+00 0.383E+02
DAV: 49 0.602806910687E+03 -0.85736E+01 -0.71327E+00 1083 0.927E+00 0.399E+02
DAV: 50 0.602290203708E+03 -0.51671E+00 -0.13349E+00 849 0.293E+00 0.393E+02
DAV: 51 0.376829758663E+03 -0.22546E+03 -0.17504E+03 825 0.104E+02 0.338E+02
DAV: 52 0.364704719709E+03 -0.12125E+02 -0.88675E+01 921 0.261E+01 0.378E+02
DAV: 53 0.359332664841E+03 -0.53721E+01 -0.89316E+00 1146 0.841E+00 0.400E+02
DAV: 54 0.493492205752E+03 0.13416E+03 -0.62229E+01 1110 0.249E+01 0.348E+02
DAV: 55 0.531598535930E+03 0.38106E+02 -0.31155E+01 930 0.150E+01 0.341E+02
DAV: 56 0.594478381706E+03 0.62880E+02 -0.32389E+01 1065 0.166E+01 0.345E+02
DAV: 57 0.594654963418E+03 0.17658E+00 -0.21146E+01 939 0.136E+01 0.360E+02
DAV: 58 0.584758458127E+03 -0.98965E+01 -0.84849E+00 1092 0.741E+00 0.372E+02
DAV: 59 0.597607461909E+03 0.12849E+02 -0.14255E+01 1056 0.691E+00 0.380E+02
DAV: 60 0.635940590338E+03 0.38333E+02 -0.42283E+01 1065 0.213E+01 0.409E+02
DAV: 61 0.615714095545E+03 -0.20226E+02 -0.10056E+03 1233 0.625E+01 0.277E+02
DAV: 62 0.533674899553E+03 -0.82039E+02 -0.37404E+02 993 0.411E+01 0.312E+02
DAV: 63 0.504471146829E+03 -0.29204E+02 -0.16911E+03 744 0.353E+02 0.321E+02
DAV: 64 -0.498588300100E+04 -0.54904E+04 -0.53916E+04 1407 0.500E+01 0.313E+02
DAV: 65 0.497912915145E+03 0.54838E+04 -0.13132E+04 1050 0.194E+02 0.303E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 66 0.535425154366E+03 0.37512E+02 -0.45513E+02 1101 0.512E+01 0.441E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 67 0.496593310095E+03 -0.38832E+02 -0.20259E+02 1011 0.356E+01 0.451E+02
DAV: 68 0.479331264071E+03 -0.17262E+02 -0.68442E+01 939 0.232E+01 0.456E+02
DAV: 69 0.463304821145E+03 -0.16026E+02 -0.40307E+01 999 0.202E+01 0.465E+02
DAV: 70 0.393648898744E+03 -0.69656E+02 -0.88163E+01 819 0.289E+01 0.531E+02
DAV: 71 0.754810335768E+02 -0.31817E+03 -0.19466E+03 1362 0.536E+01 0.563E+02
DAV: 72 0.303585028651E+03 0.22810E+03 -0.67521E+03 942 0.155E+02 0.566E+02
DAV: 73 0.232608938127E+03 -0.70976E+02 -0.20221E+02 1131 0.418E+01 0.599E+02
DAV: 74 0.297041337576E+03 0.64432E+02 -0.21982E+03 768 0.201E+02 0.578E+02
DAV: 75 0.291776344977E+03 -0.52650E+01 -0.41509E+01 939 0.182E+01 0.599E+02
DAV: 76 0.457522560994E+03 0.16575E+03 -0.91812E+01 930 0.312E+01 0.553E+02
DAV: 77 0.503950085182E+03 0.46428E+02 -0.11209E+03 744 0.292E+02 0.577E+02
DAV: 78 0.505873854242E+03 0.19238E+01 -0.93542E+01 819 0.312E+01 0.627E+02
DAV: 79 0.519991717359E+03 0.14118E+02 -0.16885E+01 876 0.140E+01 0.656E+02
DAV: 80 0.504353805486E+03 -0.15638E+02 -0.12233E+02 1035 0.155E+01 0.657E+02
DAV: 81 0.565549653669E+03 0.61196E+02 -0.67108E+02 1221 0.501E+01 0.505E+02
DAV: 82 0.573962917420E+03 0.84133E+01 -0.31348E+02 990 0.477E+01 0.524E+02
DAV: 83 0.593537647673E+03 0.19575E+02 -0.77789E+01 894 0.260E+01 0.576E+02
DAV: 84 0.568936472129E+03 -0.24601E+02 -0.23385E+01 984 0.160E+01 0.569E+02
DAV: 85 0.534587632455E+03 -0.34349E+02 -0.63214E+01 1020 0.252E+01 0.586E+02
DAV: 86 0.504657708830E+03 -0.29930E+02 -0.42620E+01 984 0.197E+01 0.541E+02
DAV: 87 0.497849156304E+03 -0.68086E+01 -0.36976E+01 894 0.203E+01 0.454E+02
DAV: 88 0.494036246981E+03 -0.38129E+01 -0.24812E+01 939 0.152E+01 0.401E+02
DAV: 89 0.498886400551E+03 0.48502E+01 -0.27701E+00 930 0.478E+00 0.404E+02
DAV: 90 0.500378997998E+03 0.14926E+01 -0.16378E+00 858 0.397E+00 0.405E+02
DAV: 91 0.489896730676E+03 -0.10482E+02 -0.16406E+02 1077 0.336E+01 0.384E+02
DAV: 92 0.530421773476E+03 0.40525E+02 -0.12000E+02 816 0.304E+01 0.388E+02
DAV: 93 0.579452385962E+03 0.49031E+02 -0.34723E+01 993 0.181E+01 0.361E+02
DAV: 94 0.602577267135E+03 0.23125E+02 -0.13404E+01 903 0.105E+01 0.363E+02
DAV: 95 0.609791678352E+03 0.72144E+01 -0.46100E+00 867 0.523E+00 0.374E+02
DAV: 96 0.693301268499E+03 0.83510E+02 -0.13231E+02 1098 0.347E+01 0.234E+02
DAV: 97 0.677727857071E+03 -0.15573E+02 -0.10069E+02 975 0.214E+01 0.251E+02
DAV: 98 0.668519266474E+03 -0.92086E+01 -0.81733E+00 921 0.824E+00 0.263E+02
DAV: 99 0.661620376858E+03 -0.68989E+01 -0.37310E+00 885 0.610E+00 0.252E+02
DAV: 100 0.657570957124E+03 -0.40494E+01 -0.73461E+00 831 0.782E+00 0.250E+02
DAV: 101 0.692306432597E+03 0.34735E+02 -0.62320E+01 897 0.191E+01 0.252E+02
DAV: 102 0.676653902960E+03 -0.15653E+02 -0.19496E+01 1026 0.155E+01 0.264E+02
DAV: 103 0.662783514268E+03 -0.13870E+02 -0.26645E+01 876 0.144E+01 0.270E+02
DAV: 104 0.681090128107E+03 0.18307E+02 -0.35296E+03 744 0.749E+02 0.269E+02
DAV: 105 0.673652574225E+03 -0.74376E+01 -0.61870E+01 795 0.199E+01 0.266E+02
DAV: 106 0.679064160276E+03 0.54116E+01 -0.17322E+01 1017 0.130E+01 0.252E+02
DAV: 107 0.663053338162E+03 -0.16011E+02 -0.13393E+01 885 0.138E+01 0.261E+02
DAV: 108 0.655332579581E+03 -0.77208E+01 -0.87714E+00 894 0.964E+00 0.249E+02
DAV: 109 0.659195336879E+03 0.38628E+01 -0.27568E+00 966 0.588E+00 0.254E+02
DAV: 110 0.651119084889E+03 -0.80763E+01 -0.66854E+00 912 0.856E+00 0.254E+02
DAV: 111 0.653857948839E+03 0.27389E+01 -0.17253E+01 1173 0.149E+01 0.254E+02
DAV: 112 0.651210138176E+03 -0.26478E+01 -0.32887E+01 753 0.171E+01 0.245E+02
DAV: 113 0.652423169965E+03 0.12130E+01 -0.23151E+01 849 0.130E+01 0.239E+02
DAV: 114 0.653478756587E+03 0.10556E+01 -0.31140E+00 894 0.507E+00 0.247E+02
DAV: 115 0.653243963881E+03 -0.23479E+00 -0.27584E+00 858 0.321E+00 0.245E+02
DAV: 116 0.682520756372E+03 0.29277E+02 -0.49250E+01 969 0.250E+01 0.192E+02
DAV: 117 0.668549945793E+03 -0.13971E+02 -0.23010E+01 924 0.163E+01 0.182E+02
DAV: 118 0.626898034804E+03 -0.41652E+02 -0.35234E+01 1014 0.200E+01 0.156E+02
DAV: 119 0.626911192570E+03 0.13158E-01 -0.28752E+01 885 0.144E+01 0.142E+02
DAV: 120 0.623155613584E+03 -0.37556E+01 -0.10505E+01 957 0.151E+01 0.138E+02
DAV: 121 0.635975246229E+03 0.12820E+02 -0.10921E+02 1029 0.345E+01 0.148E+02
DAV: 122 0.589591448467E+03 -0.46384E+02 -0.53800E+01 966 0.165E+01 0.137E+02
DAV: 123 0.445381211378E+03 -0.14421E+03 -0.95795E+02 756 0.273E+02 0.127E+02
DAV: 124 0.391098059610E+03 -0.54283E+02 -0.16528E+02 1314 0.178E+01 0.120E+02
DAV: 125 0.405770866494E+03 0.14673E+02 -0.26751E+02 903 0.361E+01 0.120E+02
DAV: 126 0.502585720004E+03 0.96815E+02 -0.33809E+02 789 0.948E+01 0.106E+02
DAV: 127 0.439628497862E+03 -0.62957E+02 -0.75043E+01 1062 0.278E+01 0.107E+02
DAV: 128 0.393344482257E+03 -0.46284E+02 -0.68586E+01 1020 0.166E+01 0.104E+02
DAV: 129 0.398313888746E+03 0.49694E+01 -0.16644E+01 912 0.937E+00 0.101E+02
DAV: 130 0.404662314144E+03 0.63484E+01 -0.72015E+02 756 0.197E+02 0.101E+02
DAV: 131 0.631077216835E+03 0.22641E+03 -0.17214E+02 948 0.406E+01 0.109E+02
DAV: 132 0.546521190247E+03 -0.84556E+02 -0.79816E+01 1017 0.240E+01 0.922E+01
DAV: 133 0.469820544932E+03 -0.76701E+02 -0.60896E+01 1056 0.173E+01 0.118E+02
DAV: 134 0.442478589272E+03 -0.27342E+02 -0.36488E+01 975 0.175E+01 0.148E+02
DAV: 135 0.378438426319E+03 -0.64040E+02 -0.81848E+01 777 0.329E+01 0.143E+02
DAV: 136 0.213902502586E+03 -0.16454E+03 -0.37230E+01 996 0.197E+01 0.156E+02
DAV: 137 0.255800032275E+03 0.41898E+02 -0.31855E+01 921 0.182E+01 0.189E+02
DAV: 138 0.302944404120E+03 0.47144E+02 -0.13224E+01 1083 0.103E+01 0.204E+02
DAV: 139 0.312376528726E+03 0.94321E+01 -0.33223E+00 1137 0.541E+00 0.188E+02
DAV: 140 0.294714874243E+03 -0.17662E+02 -0.12166E+01 1002 0.114E+01 0.159E+02
DAV: 141 0.348098256543E+03 0.53383E+02 -0.29003E+01 966 0.200E+01 0.140E+02
DAV: 142 0.372500251606E+03 0.24402E+02 -0.86419E+00 921 0.903E+00 0.142E+02
DAV: 143 0.369746630466E+03 -0.27536E+01 -0.16395E+00 1011 0.353E+00 0.136E+02
DAV: 144 0.299422439645E+03 -0.70324E+02 -0.27935E+01 849 0.151E+01 0.126E+02
DAV: 145 0.360373261517E+03 0.60951E+02 -0.43114E+01 774 0.199E+01 0.141E+02
DAV: 146 -0.119397951635E+04 -0.15544E+04 -0.14134E+04 1182 0.997E+01 0.155E+02
DAV: 147 0.327848276236E+03 0.15218E+04 -0.75520E+03 1167 0.128E+02 0.129E+02
DAV: 148 0.285527866568E+03 -0.42320E+02 -0.50533E+01 1041 0.200E+01 0.155E+02
DAV: 149 0.304170966270E+03 0.18643E+02 -0.28854E+01 999 0.150E+01 0.154E+02
DAV: 150 0.305618752125E+03 0.14478E+01 -0.88876E+00 1020 0.770E+00 0.157E+02
DAV: 151 0.291974556545E+03 -0.13644E+02 -0.52036E+02 1200 0.245E+01 0.146E+02
DAV: 152 0.343729650435E+03 0.51755E+02 -0.44866E+02 1041 0.382E+01 0.142E+02
DAV: 153 0.452224312673E+03 0.10849E+03 -0.27733E+01 1065 0.154E+01 0.177E+02
DAV: 154 0.497404792647E+03 0.45180E+02 -0.10160E+01 894 0.101E+01 0.189E+02
DAV: 155 0.559345627238E+03 0.61941E+02 -0.13514E+01 1074 0.142E+01 0.219E+02
DAV: 156 0.595439550728E+03 0.36094E+02 -0.20267E+02 1122 0.509E+01 0.224E+02
DAV: 157 0.599789691260E+03 0.43501E+01 -0.65349E+01 930 0.128E+01 0.210E+02
DAV: 158 0.619068333328E+03 0.19279E+02 -0.31047E+02 753 0.435E+02 0.193E+02
DAV: 159 0.621694703344E+03 0.26264E+01 -0.10270E+02 1173 0.201E+01 0.205E+02
DAV: 160 0.613618295517E+03 -0.80764E+01 -0.22088E+01 993 0.111E+01 0.203E+02
DAV: 161 0.658171050290E+03 0.44553E+02 -0.18262E+02 1065 0.320E+01 0.234E+02
DAV: 162 0.666323912782E+03 0.81529E+01 -0.52331E+04 744 0.730E+03 0.219E+02
DAV: 163 0.649246737265E+03 -0.17077E+02 -0.14730E+02 996 0.261E+01 0.235E+02
DAV: 164 0.554335753547E+03 -0.94911E+02 -0.67681E+02 1137 0.390E+01 0.217E+02
DAV: 165 0.572495944592E+03 0.18160E+02 -0.62962E+01 957 0.254E+01 0.241E+02
DAV: 166 0.149801347994E+03 -0.42269E+03 -0.22552E+03 1191 0.103E+02 0.147E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.284561667099400E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.284561667099400E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.284561667099400E-004
DAV: 167 -0.380913034071E+07 -0.38093E+07 -0.82443E+05 1407 0.539E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 144.00003 new 147.01053
0.264E+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 = 13 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task221038"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************