Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 O SiC H N
POSCAR found : 5 types and 23 ions
NWRITE = 1
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!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.230968507613E+03 0.23097E+03 -0.12956E+04 1360 0.681E+02
DAV: 2 -0.170503404149E+02 -0.24802E+03 -0.23415E+03 1976 0.151E+02
DAV: 3 -0.824383437749E+02 -0.65388E+02 -0.60305E+02 1560 0.749E+01
DAV: 4 -0.856759544602E+02 -0.32376E+01 -0.32088E+01 1424 0.208E+01
DAV: 5 -0.857801682015E+02 -0.10421E+00 -0.10415E+00 1808 0.330E+00 0.241E+01
DAV: 6 -0.973678259048E+02 -0.11588E+02 -0.95704E+01 1608 0.310E+01 0.398E+01
DAV: 7 -0.723295785543E+02 0.25038E+02 -0.12575E+02 1568 0.138E+01 0.173E+01
DAV: 8 -0.683817335532E+02 0.39478E+01 -0.96509E+00 1536 0.794E+00 0.147E+01
DAV: 9 -0.674963497528E+02 0.88538E+00 -0.71310E+00 1792 0.580E+00 0.158E+01
DAV: 10 -0.664184203535E+02 0.10779E+01 -0.14834E+01 1640 0.501E+00 0.152E+01
DAV: 11 -0.653561741292E+02 0.10622E+01 -0.13407E+01 1576 0.267E+00 0.951E+00
DAV: 12 -0.650992884724E+02 0.25689E+00 -0.63942E+00 1504 0.237E+00 0.204E+01
DAV: 13 -0.644055280665E+02 0.69376E+00 -0.37911E+00 1536 0.147E+00 0.916E+00
DAV: 14 -0.656298692861E+02 -0.12243E+01 -0.33851E+00 1448 0.195E+00 0.213E+01
DAV: 15 -0.658416525590E+02 -0.21178E+00 -0.31648E-01 1440 0.133E+00 0.216E+01
DAV: 16 -0.660683152042E+02 -0.22666E+00 -0.15031E+00 1368 0.137E+00 0.224E+01
DAV: 17 -0.661722988576E+02 -0.10398E+00 -0.33145E-01 1480 0.827E-01 0.221E+01
DAV: 18 -0.660673936448E+02 0.10491E+00 -0.54159E-02 1448 0.420E-01 0.221E+01
DAV: 19 -0.661812545345E+02 -0.11386E+00 -0.10725E-01 1480 0.378E-01 0.221E+01
DAV: 20 -0.661884833416E+02 -0.72288E-02 -0.30124E-03 1488 0.213E-01 0.221E+01
DAV: 21 -0.661810522775E+02 0.74311E-02 -0.12030E-01 1320 0.623E-01 0.222E+01
DAV: 22 -0.662212797531E+02 -0.40227E-01 -0.10578E-01 1392 0.565E-01 0.221E+01
DAV: 23 -0.662339413580E+02 -0.12662E-01 -0.28041E-03 1624 0.232E-01 0.221E+01
DAV: 24 -0.662070740125E+02 0.26867E-01 -0.22050E-01 1304 0.839E-01 0.221E+01
DAV: 25 -0.662696625549E+02 -0.62589E-01 -0.45326E-01 1432 0.878E-01 0.218E+01
DAV: 26 -0.662884239409E+02 -0.18761E-01 -0.10920E-02 1552 0.504E-01 0.218E+01
DAV: 27 -0.662214971054E+02 0.66927E-01 -0.17381E-01 1320 0.785E-01 0.218E+01
DAV: 28 -0.662293155942E+02 -0.78185E-02 -0.94683E-03 1480 0.472E-01 0.218E+01
DAV: 29 -0.665221074238E+02 -0.29279E+00 -0.23048E-01 1376 0.943E-01 0.214E+01
DAV: 30 -0.665247715959E+02 -0.26642E-02 -0.14671E-01 1352 0.104E+00 0.208E+01
DAV: 31 -0.669207038751E+02 -0.39593E+00 -0.73294E-01 1416 0.161E+00 0.203E+01
DAV: 32 -0.670860113985E+02 -0.16531E+00 -0.10264E-01 1608 0.964E-01 0.201E+01
DAV: 33 -0.671525657831E+02 -0.66554E-01 -0.65442E-01 1368 0.138E+00 0.208E+01
DAV: 34 -0.668864901916E+02 0.26608E+00 -0.23609E+00 1384 0.396E+00 0.202E+01
DAV: 35 -0.665989840620E+02 0.28751E+00 -0.56794E-01 1328 0.228E+00 0.192E+01
DAV: 36 -0.668359058460E+02 -0.23692E+00 -0.30795E-01 1488 0.170E+00 0.183E+01
DAV: 37 -0.669264895727E+02 -0.90584E-01 -0.59345E-01 1336 0.230E+00 0.173E+01
DAV: 38 -0.631389885365E+02 0.37875E+01 -0.13804E+01 1336 0.916E+00 0.156E+01
DAV: 39 -0.361669296152E+02 0.26972E+02 -0.43433E+01 1376 0.225E+01 0.138E+01
DAV: 40 -0.335755324863E+02 0.25914E+01 -0.45575E+00 1512 0.729E+00 0.136E+01
DAV: 41 -0.302201399806E+02 0.33554E+01 -0.97680E-01 1520 0.373E+00 0.137E+01
DAV: 42 -0.296722174032E+02 0.54792E+00 -0.19540E-01 1632 0.176E+00 0.137E+01
DAV: 43 -0.292444495742E+02 0.42777E+00 -0.47041E-02 1592 0.810E-01 0.138E+01
DAV: 44 -0.269149794893E+02 0.23295E+01 -0.30604E-01 1536 0.191E+00 0.140E+01
DAV: 45 -0.256121066390E+02 0.13029E+01 -0.12033E-01 1608 0.113E+00 0.142E+01
DAV: 46 -0.246322203117E+02 0.97989E+00 -0.64339E-02 1664 0.823E-01 0.143E+01
DAV: 47 -0.246611081985E+02 -0.28888E-01 -0.10860E-01 1488 0.117E+00 0.143E+01
DAV: 48 -0.215050138043E+02 0.31561E+01 -0.25833E+00 1408 0.523E+00 0.147E+01
DAV: 49 -0.199115872797E+02 0.15934E+01 -0.17274E+00 1424 0.406E+00 0.149E+01
DAV: 50 -0.170427342933E+02 0.28689E+01 -0.55320E-01 1528 0.271E+00 0.153E+01
DAV: 51 -0.149753059825E+02 0.20674E+01 -0.21613E+00 1296 0.580E+00 0.146E+01
DAV: 52 -0.128312381535E+02 0.21441E+01 -0.64242E-01 1584 0.281E+00 0.147E+01
DAV: 53 -0.147869274058E+02 -0.19557E+01 -0.24838E+00 1472 0.434E+00 0.145E+01
DAV: 54 -0.174813521672E+02 -0.26944E+01 -0.26936E+00 1528 0.463E+00 0.140E+01
DAV: 55 -0.200096947895E+02 -0.25283E+01 -0.12439E+00 1696 0.330E+00 0.137E+01
DAV: 56 0.297985339311E+02 0.49808E+02 -0.30127E+01 1376 0.193E+01 0.252E+01
DAV: 57 0.339418611077E+02 0.41433E+01 -0.20591E+00 1464 0.584E+00 0.253E+01
DAV: 58 0.358781980661E+02 0.19363E+01 -0.63640E-01 1648 0.266E+00 0.251E+01
DAV: 59 0.326669050792E+02 -0.32113E+01 -0.48376E-01 1488 0.263E+00 0.243E+01
DAV: 60 0.281271203119E+02 -0.45398E+01 -0.28910E-01 1568 0.207E+00 0.235E+01
DAV: 61 0.208990039072E+02 -0.72281E+01 -0.94411E+00 1320 0.988E+00 0.223E+01
DAV: 62 0.205839953089E+02 -0.31501E+00 -0.63331E-01 1976 0.207E+00 0.222E+01
DAV: 63 0.184446251951E+02 -0.21394E+01 -0.11621E-01 1608 0.125E+00 0.218E+01
DAV: 64 0.231826033466E+02 0.47380E+01 -0.17628E+00 1384 0.402E+00 0.232E+01
DAV: 65 0.244349326477E+02 0.12523E+01 -0.28042E-01 1600 0.191E+00 0.237E+01
DAV: 66 -0.518590560521E+02 -0.76294E+02 -0.10916E+02 1600 0.271E+01 0.208E+01
DAV: 67 -0.601225378096E+02 -0.82635E+01 -0.48480E+01 1496 0.199E+01 0.213E+01
DAV: 68 -0.609801520986E+02 -0.85761E+00 -0.34639E+00 1672 0.557E+00 0.218E+01
DAV: 69 -0.611796468775E+02 -0.19949E+00 -0.18138E+00 1376 0.451E+00 0.210E+01
DAV: 70 -0.607212546721E+02 0.45839E+00 -0.26984E-01 1704 0.150E+00 0.201E+01
DAV: 71 -0.561532850858E+02 0.45680E+01 -0.87201E+01 1360 0.177E+01 0.171E+01
DAV: 72 -0.550900091299E+02 0.10633E+01 -0.83842E+00 1416 0.909E+00 0.151E+01
DAV: 73 -0.551516631928E+02 -0.61654E-01 -0.15833E+00 1696 0.358E+00 0.147E+01
DAV: 74 -0.540409739644E+02 0.11107E+01 -0.51939E+00 1512 0.640E+00 0.142E+01
DAV: 75 -0.607223482940E+02 -0.66814E+01 -0.73906E+00 1552 0.919E+00 0.160E+01
DAV: 76 -0.582599046566E+02 0.24624E+01 -0.62441E+00 1520 0.821E+00 0.152E+01
DAV: 77 -0.614474108227E+02 -0.31875E+01 -0.11692E+01 1368 0.580E+00 0.148E+01
DAV: 78 -0.629561528334E+02 -0.15087E+01 -0.10016E+00 1728 0.342E+00 0.142E+01
DAV: 79 -0.612963231115E+02 0.16598E+01 -0.32108E+00 1320 0.408E+00 0.133E+01
DAV: 80 -0.600310717153E+02 0.12653E+01 -0.11936E+00 1520 0.254E+00 0.129E+01
DAV: 81 -0.624961692668E+02 -0.24651E+01 -0.16538E+01 1456 0.851E+00 0.115E+01
DAV: 82 -0.588006509886E+02 0.36955E+01 -0.64509E+00 1528 0.742E+00 0.110E+01
DAV: 83 -0.578876048163E+02 0.91305E+00 -0.16484E+00 1464 0.326E+00 0.941E+00
DAV: 84 -0.587719228393E+02 -0.88432E+00 -0.16792E-01 1576 0.142E+00 0.931E+00
DAV: 85 -0.596896582441E+02 -0.91774E+00 -0.19401E+00 1416 0.318E+00 0.990E+00
DAV: 86 -0.622029647550E+02 -0.25133E+01 -0.56591E+00 1448 0.598E+00 0.104E+01
DAV: 87 -0.587613247199E+02 0.34416E+01 -0.34211E+00 1368 0.472E+00 0.131E+01
DAV: 88 -0.567210416919E+02 0.20403E+01 -0.10331E+00 1640 0.251E+00 0.132E+01
DAV: 89 -0.544867759093E+02 0.22343E+01 -0.13051E+00 1464 0.231E+00 0.116E+01
DAV: 90 -0.499904848328E+02 0.44963E+01 -0.22180E+00 1408 0.367E+00 0.110E+01
DAV: 91 -0.457182305513E+02 0.42723E+01 -0.14182E+00 1568 0.350E+00 0.123E+01
DAV: 92 -0.442773991998E+02 0.14408E+01 -0.13553E+00 1536 0.311E+00 0.118E+01
DAV: 93 -0.443046946149E+02 -0.27295E-01 -0.91670E-01 1584 0.232E+00 0.107E+01
DAV: 94 -0.438253125140E+02 0.47938E+00 -0.10971E-01 1736 0.918E-01 0.106E+01
DAV: 95 -0.436115906119E+02 0.21372E+00 -0.23426E-01 1384 0.124E+00 0.105E+01
DAV: 96 -0.387244761128E+02 0.48871E+01 -0.27604E+00 1416 0.480E+00 0.111E+01
DAV: 97 -0.358654967787E+02 0.28590E+01 -0.24330E+00 1496 0.469E+00 0.102E+01
DAV: 98 -0.376865191088E+02 -0.18210E+01 -0.49228E-01 1584 0.213E+00 0.101E+01
DAV: 99 -0.352401258075E+02 0.24464E+01 -0.60342E-01 1408 0.251E+00 0.104E+01
DAV: 100 -0.356763872607E+02 -0.43626E+00 -0.61565E-02 1680 0.941E-01 0.103E+01
DAV: 101 -0.450268769535E+02 -0.93505E+01 -0.79109E+00 1552 0.688E+00 0.968E+00
DAV: 102 -0.447485359436E+02 0.27834E+00 -0.18997E+00 1352 0.406E+00 0.941E+00
DAV: 103 -0.450266692999E+02 -0.27813E+00 -0.32192E-01 1768 0.157E+00 0.977E+00
DAV: 104 -0.443664593421E+02 0.66021E+00 -0.13972E-01 1352 0.967E-01 0.956E+00
DAV: 105 -0.434134660575E+02 0.95299E+00 -0.47455E-01 1376 0.140E+00 0.920E+00
DAV: 106 -0.438338104808E+02 -0.42034E+00 -0.19440E+01 1408 0.958E+00 0.949E+00
DAV: 107 -0.470793892142E+02 -0.32456E+01 -0.36431E+00 1328 0.485E+00 0.843E+00
DAV: 108 -0.484949865681E+02 -0.14156E+01 -0.12247E+00 1536 0.301E+00 0.990E+00
DAV: 109 -0.480542878906E+02 0.44070E+00 -0.73755E-01 1480 0.279E+00 0.128E+01
DAV: 110 -0.490017204382E+02 -0.94743E+00 -0.29377E+00 1328 0.382E+00 0.100E+01
DAV: 111 -0.576547705303E+02 -0.86531E+01 -0.58762E+01 1280 0.143E+01 0.145E+01
DAV: 112 -0.619066502195E+02 -0.42519E+01 -0.14393E+01 1456 0.102E+01 0.139E+01
DAV: 113 -0.613135935394E+02 0.59306E+00 -0.47141E+00 1632 0.513E+00 0.118E+01
DAV: 114 -0.590749043841E+02 0.22387E+01 -0.16770E+00 1488 0.277E+00 0.115E+01
DAV: 115 -0.599391444421E+02 -0.86424E+00 -0.25238E-01 1568 0.125E+00 0.116E+01
DAV: 116 -0.620375062257E+02 -0.20984E+01 -0.54311E+00 1504 0.513E+00 0.114E+01
DAV: 117 -0.567714413858E+02 0.52661E+01 -0.53778E+00 1424 0.530E+00 0.115E+01
DAV: 118 -0.575981149687E+02 -0.82667E+00 -0.22110E+00 1424 0.395E+00 0.921E+00
DAV: 119 -0.556637096179E+02 0.19344E+01 -0.83427E-01 1584 0.222E+00 0.709E+00
DAV: 120 -0.608665253128E+02 -0.52028E+01 -0.41419E+00 1392 0.423E+00 0.644E+00
DAV: 121 -0.647314411688E+02 -0.38649E+01 -0.35456E+00 1472 0.384E+00 0.714E+00
DAV: 122 -0.628385713776E+02 0.18929E+01 -0.13678E+00 1440 0.254E+00 0.635E+00
DAV: 123 -0.639711676024E+02 -0.11326E+01 -0.14614E+00 1536 0.225E+00 0.722E+00
DAV: 124 -0.640032404758E+02 -0.32073E-01 -0.74236E-02 1632 0.722E-01 0.708E+00
DAV: 125 -0.639732298080E+02 0.30011E-01 -0.44015E-03 1800 0.146E-01 0.704E+00
DAV: 126 -0.641036072029E+02 -0.13038E+00 -0.64961E+00 1472 0.414E+00 0.969E+00
DAV: 127 -0.610628619769E+02 0.30407E+01 -0.74893E+00 1408 0.471E+00 0.690E+00
DAV: 128 -0.603562878071E+02 0.70657E+00 -0.85497E-01 1296 0.254E+00 0.693E+00
DAV: 129 -0.603753815075E+02 -0.19094E-01 -0.21536E-01 1392 0.137E+00 0.702E+00
DAV: 130 -0.602985183364E+02 0.76863E-01 -0.12208E-02 1752 0.354E-01 0.687E+00
DAV: 131 -0.610775832983E+02 -0.77906E+00 -0.54864E-01 1368 0.178E+00 0.812E+00
DAV: 132 -0.612104254042E+02 -0.13284E+00 -0.15228E-01 1400 0.983E-01 0.847E+00
DAV: 133 -0.604968725152E+02 0.71355E+00 -0.42826E-01 1280 0.217E+00 0.734E+00
DAV: 134 -0.605873231480E+02 -0.90451E-01 -0.30438E-01 1280 0.164E+00 0.628E+00
DAV: 135 -0.605863721439E+02 0.95100E-03 -0.20736E-02 1512 0.494E-01 0.633E+00
DAV: 136 -0.629645694566E+02 -0.23782E+01 -0.80639E-01 1304 0.236E+00 0.609E+00
DAV: 137 -0.627226034290E+02 0.24197E+00 -0.55924E-01 1416 0.189E+00 0.658E+00
DAV: 138 -0.620961257878E+02 0.62648E+00 -0.58668E-01 1528 0.208E+00 0.658E+00
DAV: 139 -0.620191315084E+02 0.76994E-01 -0.15603E-01 1424 0.146E+00 0.626E+00
DAV: 140 -0.619793978269E+02 0.39734E-01 -0.81362E-02 1584 0.646E-01 0.631E+00
DAV: 141 -0.626846176203E+02 -0.70522E+00 -0.23118E+00 1376 0.428E+00 0.890E+00
DAV: 142 -0.635568523642E+02 -0.87223E+00 -0.14794E+00 1656 0.274E+00 0.985E+00
DAV: 143 -0.629952052812E+02 0.56165E+00 -0.59597E-01 1480 0.177E+00 0.985E+00
DAV: 144 -0.635825476068E+02 -0.58734E+00 -0.14751E-01 1448 0.961E-01 0.102E+01
DAV: 145 -0.635760685864E+02 0.64790E-02 -0.49026E-02 1528 0.597E-01 0.101E+01
DAV: 146 -0.596744923205E+02 0.39016E+01 -0.14195E+01 1280 0.764E+00 0.909E+00
DAV: 147 -0.587914080146E+02 0.88308E+00 -0.23112E+00 1520 0.357E+00 0.847E+00
DAV: 148 -0.584024795333E+02 0.38893E+00 -0.50238E-01 1920 0.157E+00 0.884E+00
DAV: 149 -0.568405264374E+02 0.15620E+01 -0.90979E-01 1472 0.237E+00 0.893E+00
DAV: 150 -0.534686283508E+02 0.33719E+01 -0.35999E+00 1512 0.475E+00 0.117E+01
DAV: 151 -0.648052318471E+02 -0.11337E+02 -0.13648E+01 1592 0.743E+00 0.124E+01
DAV: 152 -0.641756302953E+02 0.62960E+00 -0.27005E+00 1432 0.394E+00 0.109E+01
DAV: 153 -0.633778774591E+02 0.79775E+00 -0.17691E+00 1424 0.309E+00 0.104E+01
DAV: 154 -0.623168356738E+02 0.10610E+01 -0.17221E+00 1440 0.278E+00 0.921E+00
DAV: 155 -0.618517225022E+02 0.46511E+00 -0.14995E+00 1288 0.300E+00 0.990E+00
DAV: 156 -0.436939786454E+02 0.18158E+02 -0.51043E+01 1408 0.151E+01 0.107E+01
DAV: 157 -0.477299780989E+02 -0.40360E+01 -0.51838E+00 1504 0.497E+00 0.947E+00
DAV: 158 -0.467762878231E+02 0.95369E+00 -0.52903E-01 1776 0.161E+00 0.939E+00
DAV: 159 -0.487317671574E+02 -0.19555E+01 -0.11757E+00 1288 0.208E+00 0.921E+00
DAV: 160 -0.492526468955E+02 -0.52088E+00 -0.55421E-01 1408 0.132E+00 0.906E+00
DAV: 161 -0.478045069437E+02 0.14481E+01 -0.20257E+00 1392 0.422E+00 0.929E+00
DAV: 162 -0.479968658686E+02 -0.19236E+00 -0.12234E-01 1656 0.119E+00 0.930E+00
DAV: 163 -0.480173881858E+02 -0.20522E-01 -0.52107E-03 1976 0.223E-01 0.930E+00
DAV: 164 -0.475986129049E+02 0.41878E+00 -0.22827E-02 1504 0.445E-01 0.931E+00
DAV: 165 -0.504302114311E+02 -0.28316E+01 -0.10612E+00 1360 0.281E+00 0.912E+00
DAV: 166 -0.527498697961E+02 -0.23197E+01 -0.11693E+00 1352 0.353E+00 0.843E+00
DAV: 167 -0.510454043747E+02 0.17045E+01 -0.13686E+00 1408 0.335E+00 0.882E+00
DAV: 168 -0.526837934479E+02 -0.16384E+01 -0.51402E-01 1432 0.155E+00 0.855E+00
DAV: 169 -0.564121107762E+02 -0.37283E+01 -0.72318E+00 1296 0.403E+00 0.943E+00
DAV: 170 -0.558065486085E+02 0.60556E+00 -0.10183E+00 1536 0.191E+00 0.932E+00
DAV: 171 -0.570242456848E+02 -0.12177E+01 -0.25090E+00 1576 0.363E+00 0.947E+00
DAV: 172 -0.536362949574E+02 0.33880E+01 -0.12096E+00 1568 0.229E+00 0.943E+00
DAV: 173 -0.525223593409E+02 0.11139E+01 -0.26634E-01 1888 0.945E-01 0.944E+00
DAV: 174 -0.524957498616E+02 0.26609E-01 -0.64236E-03 1760 0.198E-01 0.945E+00
DAV: 175 -0.533416313453E+02 -0.84588E+00 -0.34636E-02 1496 0.488E-01 0.941E+00
DAV: 176 -0.549366283898E+02 -0.15950E+01 -0.31991E+00 1440 0.522E+00 0.932E+00
DAV: 177 -0.576534290909E+02 -0.27168E+01 -0.51032E+00 1296 0.482E+00 0.729E+00
DAV: 178 -0.562361697759E+02 0.14173E+01 -0.29820E+00 1336 0.401E+00 0.709E+00
DAV: 179 -0.635392606605E+02 -0.73031E+01 -0.16699E+01 1496 0.724E+00 0.590E+00
DAV: 180 -0.639531569502E+02 -0.41390E+00 -0.35735E+00 1328 0.454E+00 0.572E+00
DAV: 181 -0.653067903533E+02 -0.13536E+01 -0.14408E+01 1416 0.665E+00 0.522E+00
DAV: 182 -0.644948915730E+02 0.81190E+00 -0.26863E+00 1280 0.344E+00 0.478E+00
-----------------------------------------------------------------------------
| |
| 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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task303493"
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 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
1
*****************************