Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
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 SiO H
POSCAR found : 3 types and 35 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!
-----------------------------------------------------------------------------
| |
| 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 CUDA streams...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.107720736166E+04 0.10772E+04 -0.38700E+04 1416 0.923E+02
DAV: 2 0.413860657054E+03 -0.66335E+03 -0.63610E+03 2000 0.182E+02
DAV: 3 0.258516333925E+03 -0.15534E+03 -0.14895E+03 2664 0.729E+01
DAV: 4 0.242588237387E+03 -0.15928E+02 -0.15561E+02 2064 0.249E+01
DAV: 5 0.241814548019E+03 -0.77369E+00 -0.76843E+00 2224 0.634E+00 0.105E+03
DAV: 6 0.268171937548E+03 0.26357E+02 -0.97945E+02 2528 0.788E+01 0.966E+01
DAV: 7 0.279656260069E+03 0.11484E+02 -0.68465E+02 2304 0.619E+01 0.146E+02
DAV: 8 0.332377495394E+03 0.52721E+02 -0.26165E+02 2152 0.422E+01 0.171E+02
DAV: 9 0.326540144542E+03 -0.58374E+01 -0.99109E+01 2000 0.181E+01 0.126E+02
DAV: 10 0.326700997198E+03 0.16085E+00 -0.28350E+01 1976 0.864E+00 0.909E+01
DAV: 11 0.322503450490E+03 -0.41975E+01 -0.77306E+01 2224 0.126E+01 0.131E+02
DAV: 12 0.325576870035E+03 0.30734E+01 -0.10874E+01 1856 0.741E+00 0.131E+02
DAV: 13 0.328766773966E+03 0.31899E+01 -0.28543E+00 2048 0.425E+00 0.106E+02
DAV: 14 0.327929548404E+03 -0.83723E+00 -0.71824E+00 1992 0.517E+00 0.966E+01
DAV: 15 0.329313781124E+03 0.13842E+01 -0.15887E+01 2144 0.770E+00 0.473E+01
DAV: 16 0.330859356156E+03 0.15456E+01 -0.37618E+00 1848 0.302E+00 0.335E+01
DAV: 17 0.331128796103E+03 0.26944E+00 -0.31655E-01 2008 0.116E+00 0.298E+01
DAV: 18 0.331160140544E+03 0.31344E-01 -0.19906E-02 2080 0.314E-01 0.292E+01
DAV: 19 0.331203899802E+03 0.43759E-01 -0.50178E-02 1944 0.503E-01 0.296E+01
DAV: 20 0.330960704961E+03 -0.24319E+00 -0.24163E-02 1760 0.301E-01 0.307E+01
DAV: 21 0.331683931447E+03 0.72323E+00 -0.15818E-01 2040 0.862E-01 0.259E+01
DAV: 22 0.332012578284E+03 0.32865E+00 -0.97146E-01 1784 0.103E+00 0.197E+01
DAV: 23 0.331965033001E+03 -0.47545E-01 -0.51481E-02 1688 0.418E-01 0.191E+01
DAV: 24 0.331858292661E+03 -0.10674E+00 -0.10404E-01 1776 0.476E-01 0.198E+01
DAV: 25 0.331928058225E+03 0.69766E-01 -0.18621E-01 1912 0.386E-01 0.198E+01
DAV: 26 0.331926817369E+03 -0.12409E-02 -0.42041E-01 1816 0.923E-01 0.258E+01
DAV: 27 0.331886480341E+03 -0.40337E-01 -0.19324E-01 1936 0.563E-01 0.285E+01
DAV: 28 0.331871100995E+03 -0.15379E-01 -0.10165E-01 2104 0.469E-01 0.315E+01
DAV: 29 0.331833401348E+03 -0.37700E-01 -0.37103E-02 1632 0.395E-01 0.295E+01
DAV: 30 0.331843812344E+03 0.10411E-01 -0.13207E-01 2176 0.395E-01 0.282E+01
DAV: 31 0.331830127340E+03 -0.13685E-01 -0.80414E-03 1648 0.230E-01 0.290E+01
DAV: 32 0.331829303772E+03 -0.82357E-03 -0.67498E-04 2208 0.496E-02 0.290E+01
DAV: 33 0.331829726601E+03 0.42283E-03 -0.18987E-03 1576 0.608E-02 0.296E+01
DAV: 34 0.331823496163E+03 -0.62304E-02 -0.18697E-02 1712 0.151E-01 0.300E+01
DAV: 35 0.331823512706E+03 0.16543E-04 -0.10764E-03 1800 0.633E-02 0.301E+01
DAV: 36 0.331828071702E+03 0.45590E-02 -0.10324E-02 1904 0.101E-01 0.300E+01
DAV: 37 0.331820449344E+03 -0.76224E-02 -0.38809E-03 1864 0.132E-01 0.302E+01
DAV: 38 0.331806405881E+03 -0.14043E-01 -0.15822E-02 1968 0.205E-01 0.312E+01
DAV: 39 0.331814620453E+03 0.82146E-02 -0.13315E-02 1512 0.186E-01 0.313E+01
DAV: 40 0.331814846387E+03 0.22593E-03 -0.63988E-03 1744 0.729E-02 0.313E+01
DAV: 41 0.331728175148E+03 -0.86671E-01 -0.34605E-01 1800 0.838E-01 0.325E+01
DAV: 42 0.331749079580E+03 0.20904E-01 -0.19638E-01 2152 0.757E-01 0.332E+01
DAV: 43 0.331762976754E+03 0.13897E-01 -0.44578E-02 2224 0.391E-01 0.353E+01
DAV: 44 0.331781447319E+03 0.18471E-01 -0.35755E-02 2168 0.361E-01 0.331E+01
DAV: 45 0.331768798656E+03 -0.12649E-01 -0.21588E-02 1752 0.275E-01 0.332E+01
DAV: 46 0.331769092275E+03 0.29362E-03 -0.14796E-02 2064 0.199E-01 0.325E+01
DAV: 47 0.331765345438E+03 -0.37468E-02 -0.26852E-02 1800 0.272E-01 0.313E+01
DAV: 48 0.331762484478E+03 -0.28610E-02 -0.16457E-02 1960 0.229E-01 0.305E+01
DAV: 49 0.331782789074E+03 0.20305E-01 -0.55015E-02 1864 0.432E-01 0.301E+01
DAV: 50 0.331827045711E+03 0.44257E-01 -0.11140E-01 2128 0.559E-01 0.272E+01
DAV: 51 0.331881569215E+03 0.54524E-01 -0.11085E+00 1920 0.181E+00 0.306E+01
DAV: 52 0.331865068303E+03 -0.16501E-01 -0.43614E-01 1968 0.111E+00 0.320E+01
DAV: 53 0.331837670605E+03 -0.27398E-01 -0.36820E-02 2056 0.410E-01 0.322E+01
DAV: 54 0.331840165810E+03 0.24952E-02 -0.25214E-03 2000 0.103E-01 0.322E+01
DAV: 55 0.331835190248E+03 -0.49756E-02 -0.18353E-03 1648 0.625E-02 0.323E+01
DAV: 56 0.331871007764E+03 0.35818E-01 -0.11734E-01 1752 0.447E-01 0.333E+01
DAV: 57 0.331859594956E+03 -0.11413E-01 -0.19171E-01 1520 0.581E-01 0.312E+01
DAV: 58 0.331925325812E+03 0.65731E-01 -0.24096E-01 1808 0.610E-01 0.291E+01
DAV: 59 0.331949838808E+03 0.24513E-01 -0.21625E-01 1608 0.546E-01 0.262E+01
DAV: 60 0.331951381631E+03 0.15428E-02 -0.25556E-02 2064 0.234E-01 0.253E+01
DAV: 61 0.336055526021E+03 0.41041E+01 -0.22754E+01 1448 0.789E+00 0.131E+01
DAV: 62 0.337703091744E+03 0.16476E+01 -0.25737E+00 2168 0.263E+00 0.188E+01
DAV: 63 0.336975697897E+03 -0.72739E+00 -0.23287E-01 1792 0.106E+00 0.231E+01
DAV: 64 0.336942775776E+03 -0.32922E-01 -0.20338E-02 2224 0.297E-01 0.242E+01
DAV: 65 0.337908520859E+03 0.96575E+00 -0.20858E-01 1568 0.724E-01 0.245E+01
DAV: 66 0.343955551248E+03 0.60470E+01 -0.57529E+00 1592 0.472E+00 0.192E+01
DAV: 67 0.343899909118E+03 -0.55642E-01 -0.38259E-01 2216 0.114E+00 0.284E+01
DAV: 68 0.343857012730E+03 -0.42896E-01 -0.11468E-02 2192 0.242E-01 0.284E+01
DAV: 69 0.343956966159E+03 0.99953E-01 -0.39871E-02 1624 0.384E-01 0.285E+01
DAV: 70 0.343160155569E+03 -0.79681E+00 -0.22443E-01 1496 0.849E-01 0.290E+01
DAV: 71 0.344938118438E+03 0.17780E+01 -0.18829E+00 1680 0.231E+00 0.299E+01
DAV: 72 0.343328000085E+03 -0.16101E+01 -0.49054E-01 1736 0.121E+00 0.277E+01
DAV: 73 0.342615284269E+03 -0.71272E+00 -0.25500E-01 2048 0.705E-01 0.270E+01
DAV: 74 0.342915366378E+03 0.30008E+00 -0.10923E-01 1544 0.439E-01 0.251E+01
DAV: 75 0.343321222962E+03 0.40586E+00 -0.11943E-01 1688 0.504E-01 0.241E+01
DAV: 76 0.337294714634E+03 -0.60265E+01 -0.15669E+01 1696 0.537E+00 0.322E+01
DAV: 77 0.337458968809E+03 0.16425E+00 -0.34002E+00 1984 0.261E+00 0.269E+01
DAV: 78 0.337502375593E+03 0.43407E-01 -0.88017E-01 2088 0.133E+00 0.256E+01
DAV: 79 0.337533779762E+03 0.31404E-01 -0.21186E-01 2256 0.624E-01 0.225E+01
DAV: 80 0.337457740751E+03 -0.76039E-01 -0.32653E-02 1768 0.311E-01 0.221E+01
DAV: 81 0.332646718808E+03 -0.48110E+01 -0.88784E+00 1680 0.307E+00 0.193E+01
DAV: 82 0.332331588981E+03 -0.31513E+00 -0.84065E-01 1848 0.135E+00 0.272E+01
DAV: 83 0.332252726294E+03 -0.78863E-01 -0.53782E-01 1936 0.119E+00 0.310E+01
DAV: 84 0.332452528662E+03 0.19980E+00 -0.55762E-01 1800 0.113E+00 0.274E+01
DAV: 85 0.332422871162E+03 -0.29657E-01 -0.45648E-02 1984 0.331E-01 0.269E+01
DAV: 86 0.332661659356E+03 0.23879E+00 -0.21167E+00 1568 0.200E+00 0.145E+01
DAV: 87 0.332674216706E+03 0.12557E-01 -0.58600E-01 1960 0.121E+00 0.122E+01
DAV: 88 0.332881745064E+03 0.20753E+00 -0.10976E+00 1672 0.159E+00 0.876E+00
DAV: 89 0.333050375235E+03 0.16863E+00 -0.52813E-01 1856 0.931E-01 0.880E+00
DAV: 90 0.332494499644E+03 -0.55588E+00 -0.89348E-01 1856 0.115E+00 0.892E+00
DAV: 91 0.332028218192E+03 -0.46628E+00 -0.27518E+00 1944 0.222E+00 0.104E+01
DAV: 92 0.332031551369E+03 0.33332E-02 -0.21958E-01 1896 0.854E-01 0.179E+01
DAV: 93 0.332032879621E+03 0.13283E-02 -0.33182E-02 2120 0.262E-01 0.189E+01
DAV: 94 0.332026657377E+03 -0.62222E-02 -0.41604E-03 2056 0.978E-02 0.191E+01
DAV: 95 0.332023815740E+03 -0.28416E-02 -0.16086E-02 1608 0.231E-01 0.189E+01
DAV: 96 0.332380234442E+03 0.35642E+00 -0.15555E+00 1408 0.190E+00 0.195E+01
DAV: 97 0.332669072329E+03 0.28884E+00 -0.64277E-01 1752 0.101E+00 0.190E+01
DAV: 98 0.332604479240E+03 -0.64593E-01 -0.11629E-01 1608 0.471E-01 0.198E+01
DAV: 99 0.332436172439E+03 -0.16831E+00 -0.57184E-01 1512 0.882E-01 0.160E+01
DAV: 100 0.332517957319E+03 0.81785E-01 -0.44309E-01 1816 0.560E-01 0.125E+01
DAV: 101 0.332399867348E+03 -0.11809E+00 -0.51417E-01 1496 0.990E-01 0.147E+01
DAV: 102 0.332450509871E+03 0.50643E-01 -0.29109E-01 1624 0.706E-01 0.130E+01
DAV: 103 0.332433258615E+03 -0.17251E-01 -0.21109E-01 1672 0.556E-01 0.125E+01
DAV: 104 0.332441978390E+03 0.87198E-02 -0.12950E-02 2168 0.145E-01 0.125E+01
DAV: 105 0.332437311367E+03 -0.46670E-02 -0.48389E-03 1600 0.103E-01 0.129E+01
DAV: 106 0.332477116525E+03 0.39805E-01 -0.33554E-01 1640 0.718E-01 0.841E+00
DAV: 107 0.332209567609E+03 -0.26755E+00 -0.78584E-01 1776 0.100E+00 0.981E+00
DAV: 108 0.332081194579E+03 -0.12837E+00 -0.45005E-01 1792 0.809E-01 0.882E+00
DAV: 109 0.332049532366E+03 -0.31662E-01 -0.12579E-01 1872 0.480E-01 0.948E+00
DAV: 110 0.332052341888E+03 0.28095E-02 -0.83723E-02 1808 0.283E-01 0.965E+00
DAV: 111 0.332049003112E+03 -0.33388E-02 -0.26641E-02 1848 0.188E-01 0.102E+01
DAV: 112 0.332059324598E+03 0.10321E-01 -0.37411E-02 1616 0.290E-01 0.990E+00
DAV: 113 0.332058601657E+03 -0.72294E-03 -0.28358E-03 1776 0.873E-02 0.994E+00
DAV: 114 0.332070793516E+03 0.12192E-01 -0.98024E-03 1744 0.188E-01 0.984E+00
DAV: 115 0.332073181900E+03 0.23884E-02 -0.21908E-02 1656 0.203E-01 0.990E+00
DAV: 116 0.332140763259E+03 0.67581E-01 -0.22738E-01 1480 0.626E-01 0.104E+01
DAV: 117 0.332144294986E+03 0.35317E-02 -0.11884E-02 2160 0.152E-01 0.102E+01
DAV: 118 0.332141583481E+03 -0.27115E-02 -0.69040E-04 1688 0.437E-02 0.101E+01
DAV: 119 0.332139281598E+03 -0.23019E-02 -0.35974E-04 1672 0.319E-02 0.101E+01
DAV: 120 0.332123389739E+03 -0.15892E-01 -0.13717E-02 1656 0.157E-01 0.992E+00
DAV: 121 0.332305236099E+03 0.18185E+00 -0.50670E-01 1640 0.929E-01 0.988E+00
DAV: 122 0.332339263466E+03 0.34027E-01 -0.41361E-02 1904 0.242E-01 0.995E+00
DAV: 123 0.332369435370E+03 0.30172E-01 -0.30883E-02 1656 0.225E-01 0.978E+00
DAV: 124 0.332380380523E+03 0.10945E-01 -0.10221E-01 1552 0.416E-01 0.921E+00
DAV: 125 0.332567571264E+03 0.18719E+00 -0.31639E-01 1680 0.690E-01 0.916E+00
DAV: 126 0.333032231359E+03 0.46466E+00 -0.37550E+00 1600 0.228E+00 0.135E+01
DAV: 127 0.332788105813E+03 -0.24413E+00 -0.38156E-01 1616 0.864E-01 0.120E+01
DAV: 128 0.332598958459E+03 -0.18915E+00 -0.34702E-01 1592 0.764E-01 0.112E+01
DAV: 129 0.332602395988E+03 0.34375E-02 -0.11289E-01 2024 0.409E-01 0.108E+01
DAV: 130 0.332893381399E+03 0.29099E+00 -0.25283E-01 1688 0.599E-01 0.111E+01
DAV: 131 0.332168696423E+03 -0.72468E+00 -0.19691E+00 1664 0.135E+00 0.125E+01
DAV: 132 0.332371900915E+03 0.20320E+00 -0.56273E-01 1656 0.920E-01 0.127E+01
DAV: 133 0.332843144799E+03 0.47124E+00 -0.66519E-01 1752 0.883E-01 0.117E+01
DAV: 134 0.332844780880E+03 0.16361E-02 -0.20206E-02 1920 0.175E-01 0.115E+01
DAV: 135 0.332846440631E+03 0.16598E-02 -0.24444E-03 1656 0.656E-02 0.114E+01
DAV: 136 0.334789452820E+03 0.19430E+01 -0.33507E+00 1648 0.212E+00 0.614E+00
DAV: 137 0.335505881708E+03 0.71643E+00 -0.86766E-01 1656 0.119E+00 0.716E+00
DAV: 138 0.335654122294E+03 0.14824E+00 -0.96996E-02 1936 0.408E-01 0.702E+00
DAV: 139 0.335919161036E+03 0.26504E+00 -0.15242E-01 1704 0.479E-01 0.696E+00
DAV: 140 0.336147514005E+03 0.22835E+00 -0.15382E-01 1824 0.435E-01 0.727E+00
DAV: 141 0.336009771486E+03 -0.13774E+00 -0.43899E-01 1560 0.842E-01 0.659E+00
DAV: 142 0.335148497213E+03 -0.86127E+00 -0.12721E+00 1648 0.122E+00 0.600E+00
DAV: 143 0.335155657188E+03 0.71600E-02 -0.47905E-02 1928 0.288E-01 0.590E+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/172.16.0.59-32000-task13986"
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
*****************************