Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
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
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 0.176560666304E+04 0.17656E+04 -0.40094E+04 1472 0.926E+02
DAV: 2 0.769137030652E+03 -0.99647E+03 -0.95444E+03 2408 0.213E+02
DAV: 3 0.454709536980E+03 -0.31443E+03 -0.30579E+03 2640 0.115E+02
DAV: 4 0.416181252125E+03 -0.38528E+02 -0.36505E+02 2248 0.433E+01
DAV: 5 0.410954301430E+03 -0.52270E+01 -0.49622E+01 2400 0.138E+01 0.554E+03
DAV: 6 0.547734263957E+03 0.13678E+03 -0.41045E+03 2208 0.174E+02 0.198E+03
DAV: 7 0.679126624447E+03 0.13139E+03 -0.85156E+02 2144 0.650E+01 0.361E+02
DAV: 8 0.659112056077E+03 -0.20015E+02 -0.28273E+02 2016 0.375E+01 0.597E+02
DAV: 9 0.644753383596E+03 -0.14359E+02 -0.21305E+01 2256 0.111E+01 0.752E+02
DAV: 10 0.630147714709E+03 -0.14606E+02 -0.41760E+00 2160 0.541E+00 0.884E+02
DAV: 11 0.641659805306E+03 0.11512E+02 -0.11506E+00 1784 0.344E+00 0.849E+02
DAV: 12 0.677204991703E+03 0.35545E+02 -0.30502E+02 2160 0.321E+01 0.240E+02
DAV: 13 0.675301637203E+03 -0.19034E+01 -0.90137E+01 2240 0.225E+01 0.517E+02
DAV: 14 0.673186122161E+03 -0.21155E+01 -0.30796E+01 1992 0.124E+01 0.621E+02
DAV: 15 0.602758082841E+03 -0.70428E+02 -0.43843E+02 1976 0.461E+01 0.676E+02
DAV: 16 0.586281708238E+03 -0.16476E+02 -0.65263E+01 1648 0.188E+01 0.623E+02
DAV: 17 0.557422973522E+03 -0.28859E+02 -0.54939E+01 1840 0.190E+01 0.736E+02
DAV: 18 0.581526332290E+03 0.24103E+02 -0.11008E+01 1944 0.934E+00 0.730E+02
DAV: 19 0.637165011925E+03 0.55639E+02 -0.25418E+01 2080 0.130E+01 0.613E+02
DAV: 20 0.659444654812E+03 0.22280E+02 -0.61091E+01 2328 0.927E+00 0.467E+02
DAV: 21 0.661477970787E+03 0.20333E+01 -0.22782E+01 2216 0.872E+00 0.441E+02
DAV: 22 0.659463467439E+03 -0.20145E+01 -0.61816E+00 2008 0.523E+00 0.432E+02
DAV: 23 0.658247455147E+03 -0.12160E+01 -0.98921E-01 1840 0.172E+00 0.424E+02
DAV: 24 0.658189747591E+03 -0.57708E-01 -0.13712E-01 2272 0.679E-01 0.417E+02
DAV: 25 0.658040199102E+03 -0.14955E+00 -0.19639E-02 1832 0.289E-01 0.417E+02
DAV: 26 0.658013098025E+03 -0.27101E-01 -0.10916E-01 1792 0.416E-01 0.417E+02
DAV: 27 0.658611348239E+03 0.59825E+00 -0.10951E-01 1864 0.549E-01 0.414E+02
DAV: 28 0.659518519466E+03 0.90717E+00 -0.13050E-01 1640 0.712E-01 0.416E+02
DAV: 29 0.673252605372E+03 0.13734E+02 -0.70681E+00 1600 0.548E+00 0.434E+02
DAV: 30 0.676738092554E+03 0.34855E+01 -0.31031E+00 2088 0.295E+00 0.460E+02
DAV: 31 0.682766568479E+03 0.60285E+01 -0.73041E-01 1856 0.162E+00 0.449E+02
DAV: 32 0.695605617848E+03 0.12839E+02 -0.31494E+01 1472 0.643E+00 0.421E+02
DAV: 33 0.704044877947E+03 0.84393E+01 -0.22387E+00 1688 0.255E+00 0.411E+02
DAV: 34 0.701901644294E+03 -0.21432E+01 -0.13987E+01 2048 0.259E+00 0.399E+02
DAV: 35 0.703811723091E+03 0.19101E+01 -0.89458E-01 2000 0.176E+00 0.370E+02
DAV: 36 0.703899539468E+03 0.87816E-01 -0.46836E-01 1800 0.156E+00 0.362E+02
DAV: 37 0.702138808113E+03 -0.17607E+01 -0.16084E+00 1672 0.309E+00 0.343E+02
DAV: 38 0.702435251308E+03 0.29644E+00 -0.12310E+01 1976 0.487E+00 0.265E+02
DAV: 39 0.706019369704E+03 0.35841E+01 -0.82265E+00 1856 0.360E+00 0.227E+02
DAV: 40 0.709528544671E+03 0.35092E+01 -0.89770E+00 1888 0.468E+00 0.198E+02
DAV: 41 0.708860675477E+03 -0.66787E+00 -0.42137E+00 1736 0.244E+00 0.192E+02
DAV: 42 0.709178320098E+03 0.31764E+00 -0.16420E-01 1960 0.830E-01 0.188E+02
DAV: 43 0.709338412885E+03 0.16009E+00 -0.15293E-02 2064 0.255E-01 0.186E+02
DAV: 44 0.711256125924E+03 0.19177E+01 -0.35624E+01 1584 0.818E+00 0.176E+02
DAV: 45 0.709893559071E+03 -0.13626E+01 -0.50107E-01 1680 0.116E+00 0.178E+02
DAV: 46 0.710498332894E+03 0.60477E+00 -0.14443E+00 1656 0.172E+00 0.176E+02
DAV: 47 0.712239786112E+03 0.17415E+01 -0.37151E+01 1496 0.569E+00 0.165E+02
DAV: 48 0.711440366250E+03 -0.79942E+00 -0.22983E-01 1552 0.972E-01 0.165E+02
DAV: 49 0.712536790398E+03 0.10964E+01 -0.31595E+00 1488 0.240E+00 0.164E+02
DAV: 50 0.711314320461E+03 -0.12225E+01 -0.36865E-01 1536 0.890E-01 0.164E+02
DAV: 51 0.689840625559E+03 -0.21474E+02 -0.80345E+01 1720 0.156E+01 0.444E+01
DAV: 52 0.688599255848E+03 -0.12414E+01 -0.76040E+00 1944 0.612E+00 0.109E+02
DAV: 53 0.697447855475E+03 0.88486E+01 -0.17612E+00 1832 0.300E+00 0.102E+02
DAV: 54 0.711497445152E+03 0.14050E+02 -0.34505E+00 1760 0.389E+00 0.735E+01
DAV: 55 0.717858917416E+03 0.63615E+01 -0.38894E+00 1936 0.428E+00 0.498E+01
DAV: 56 0.716977712585E+03 -0.88120E+00 -0.68781E+00 1960 0.476E+00 0.417E+01
DAV: 57 0.718527105491E+03 0.15494E+01 -0.30237E+00 1872 0.381E+00 0.621E+01
DAV: 58 0.719357384470E+03 0.83028E+00 -0.45406E+00 1792 0.459E+00 0.367E+01
DAV: 59 0.718516729827E+03 -0.84065E+00 -0.86192E-01 1592 0.247E+00 0.417E+01
DAV: 60 0.713717454829E+03 -0.47993E+01 -0.35641E+01 1720 0.251E+00 0.801E+01
DAV: 61 0.707428884693E+03 -0.62886E+01 -0.78643E+00 1712 0.356E+00 0.549E+01
DAV: 62 0.707663572376E+03 0.23469E+00 -0.42415E-01 1688 0.161E+00 0.514E+01
DAV: 63 0.707057448412E+03 -0.60612E+00 -0.60667E-01 1696 0.162E+00 0.481E+01
DAV: 64 0.705855435039E+03 -0.12020E+01 -0.99310E-01 1968 0.169E+00 0.472E+01
DAV: 65 0.705335242982E+03 -0.52019E+00 -0.63948E-01 1816 0.115E+00 0.504E+01
DAV: 66 0.703605820457E+03 -0.17294E+01 -0.13218E+00 1680 0.140E+00 0.501E+01
DAV: 67 0.702859945240E+03 -0.74588E+00 -0.18331E+00 1848 0.860E-01 0.547E+01
DAV: 68 0.703208470530E+03 0.34853E+00 -0.11624E+00 1624 0.136E+00 0.628E+01
DAV: 69 0.703660691461E+03 0.45222E+00 -0.28784E-01 1592 0.943E-01 0.645E+01
DAV: 70 0.705586268426E+03 0.19256E+01 -0.21850E-01 1912 0.929E-01 0.649E+01
DAV: 71 0.696455598348E+03 -0.91307E+01 -0.28335E+00 1832 0.305E+00 0.543E+01
DAV: 72 0.692992534115E+03 -0.34631E+01 -0.86930E+00 1896 0.149E+00 0.528E+01
DAV: 73 0.696307603664E+03 0.33151E+01 -0.44591E+01 1624 0.510E+00 0.447E+01
DAV: 74 0.700092100019E+03 0.37845E+01 -0.72193E+00 1880 0.148E+00 0.508E+01
DAV: 75 0.700860602970E+03 0.76850E+00 -0.22431E+00 1672 0.106E+00 0.546E+01
DAV: 76 0.705623402017E+03 0.47628E+01 -0.21672E+00 1848 0.177E+00 0.582E+01
DAV: 77 0.706318007321E+03 0.69461E+00 -0.30197E-01 1760 0.102E+00 0.619E+01
DAV: 78 0.707214587890E+03 0.89658E+00 -0.82490E-01 1512 0.125E+00 0.676E+01
DAV: 79 0.717200289209E+03 0.99857E+01 -0.23909E+00 1544 0.178E+00 0.662E+01
DAV: 80 0.717205674634E+03 0.53854E-02 -0.11558E-01 1840 0.722E-01 0.664E+01
DAV: 81 0.727194434029E+03 0.99888E+01 -0.28019E+01 1776 0.275E+00 0.519E+01
DAV: 82 0.727981088358E+03 0.78665E+00 -0.32959E-01 1544 0.141E+00 0.585E+01
DAV: 83 0.728780744591E+03 0.79966E+00 -0.12756E-01 1864 0.803E-01 0.626E+01
DAV: 84 0.730638921509E+03 0.18582E+01 -0.39647E-01 1832 0.105E+00 0.698E+01
DAV: 85 0.730507457807E+03 -0.13146E+00 -0.31257E-02 1792 0.402E-01 0.703E+01
DAV: 86 0.724546660413E+03 -0.59608E+01 -0.10155E+01 1648 0.279E+00 0.969E+01
DAV: 87 0.726245374833E+03 0.16987E+01 -0.26968E+01 1672 0.248E+00 0.559E+01
DAV: 88 0.724701652980E+03 -0.15437E+01 -0.40835E-01 1624 0.158E+00 0.454E+01
DAV: 89 0.723999054038E+03 -0.70260E+00 -0.77125E-01 2024 0.132E+00 0.327E+01
DAV: 90 0.723913503117E+03 -0.85551E-01 -0.17419E+00 1760 0.107E+00 0.338E+01
DAV: 91 0.707205127119E+03 -0.16708E+02 -0.53411E+00 1768 0.301E+00 0.501E+01
DAV: 92 0.707490217210E+03 0.28509E+00 -0.18394E+00 1568 0.217E+00 0.481E+01
DAV: 93 0.707801329677E+03 0.31111E+00 -0.12427E-01 1776 0.749E-01 0.474E+01
DAV: 94 0.707716153676E+03 -0.85176E-01 -0.58191E-01 1664 0.902E-01 0.455E+01
DAV: 95 0.707940734119E+03 0.22458E+00 -0.10573E+00 1616 0.105E+00 0.399E+01
DAV: 96 0.707772102299E+03 -0.16863E+00 -0.23176E+00 1704 0.213E+00 0.341E+01
DAV: 97 0.711738523439E+03 0.39664E+01 -0.13294E+01 1768 0.307E+00 0.191E+01
DAV: 98 0.716841650759E+03 0.51031E+01 -0.36518E+00 1712 0.161E+00 0.118E+01
DAV: 99 0.717890015357E+03 0.10484E+01 -0.57612E-01 1664 0.699E-01 0.108E+01
DAV: 100 0.718202738226E+03 0.31272E+00 -0.12466E-01 1976 0.302E-01 0.108E+01
DAV: 101 0.719589290530E+03 0.13866E+01 -0.16973E+00 1560 0.113E+00 0.932E+00
DAV: 102 0.717910031344E+03 -0.16793E+01 -0.89997E-01 1792 0.140E+00 0.964E+00
DAV: 103 0.717230625869E+03 -0.67941E+00 -0.68932E-01 1712 0.116E+00 0.106E+01
DAV: 104 0.717187178067E+03 -0.43448E-01 -0.72738E-02 1568 0.502E-01 0.103E+01
DAV: 105 0.717005772778E+03 -0.18141E+00 -0.10120E+00 1600 0.986E-01 0.911E+00
DAV: 106 0.721244868689E+03 0.42391E+01 -0.10818E+01 1728 0.333E+00 0.116E+01
DAV: 107 0.723554257882E+03 0.23094E+01 -0.31413E+00 1472 0.261E+00 0.108E+01
DAV: 108 0.723265653605E+03 -0.28860E+00 -0.11626E-01 1704 0.447E-01 0.107E+01
DAV: 109 0.723337697943E+03 0.72044E-01 -0.13166E-02 1840 0.174E-01 0.108E+01
DAV: 110 0.724426476429E+03 0.10888E+01 -0.38623E-01 1496 0.759E-01 0.113E+01
DAV: 111 0.730185702416E+03 0.57592E+01 -0.17723E+00 1488 0.213E+00 0.127E+01
DAV: 112 0.734779148531E+03 0.45934E+01 -0.36666E-01 1568 0.148E+00 0.131E+01
DAV: 113 0.733261164567E+03 -0.15180E+01 -0.24992E+00 1528 0.171E+00 0.148E+01
DAV: 114 0.731054981445E+03 -0.22062E+01 -0.11869E+00 1712 0.139E+00 0.150E+01
DAV: 115 0.729728231990E+03 -0.13267E+01 -0.24182E-01 1752 0.632E-01 0.135E+01
DAV: 116 0.723458217484E+03 -0.62700E+01 -0.17539E+00 1640 0.156E+00 0.114E+01
DAV: 117 0.723674011006E+03 0.21579E+00 -0.10542E+00 1488 0.116E+00 0.125E+01
DAV: 118 0.723574734512E+03 -0.99276E-01 -0.43614E-01 1808 0.613E-01 0.148E+01
DAV: 119 0.724407501438E+03 0.83277E+00 -0.84451E+00 1592 0.168E+00 0.191E+01
DAV: 120 0.724402310234E+03 -0.51912E-02 -0.51406E-01 1712 0.617E-01 0.194E+01
DAV: 121 0.722461054488E+03 -0.19413E+01 -0.92300E-01 1608 0.148E+00 0.188E+01
DAV: 122 0.723946878602E+03 0.14858E+01 -0.18197E+00 1664 0.150E+00 0.189E+01
DAV: 123 0.723983891127E+03 0.37013E-01 -0.64650E-02 1688 0.432E-01 0.190E+01
DAV: 124 0.723940707286E+03 -0.43184E-01 -0.87723E-03 1928 0.140E-01 0.190E+01
DAV: 125 0.724083381903E+03 0.14267E+00 -0.97322E-02 1520 0.306E-01 0.189E+01
DAV: 126 0.721835508455E+03 -0.22479E+01 -0.33192E+00 1536 0.145E+00 0.173E+01
DAV: 127 0.722005410778E+03 0.16990E+00 -0.44227E-01 1680 0.866E-01 0.150E+01
DAV: 128 0.721272885372E+03 -0.73253E+00 -0.31794E-01 1528 0.803E-01 0.136E+01
DAV: 129 0.721361332449E+03 0.88447E-01 -0.23143E-02 1936 0.275E-01 0.133E+01
DAV: 130 0.719810729540E+03 -0.15506E+01 -0.73563E-01 1568 0.793E-01 0.127E+01
DAV: 131 0.716319961908E+03 -0.34908E+01 -0.18966E+01 1504 0.293E+00 0.240E+01
DAV: 132 0.719646759352E+03 0.33268E+01 -0.77585E+00 1648 0.261E+00 0.214E+01
DAV: 133 0.729024437352E+03 0.93777E+01 -0.11826E+01 1576 0.298E+00 0.235E+01
DAV: 134 0.731421296595E+03 0.23969E+01 -0.13223E+00 1672 0.119E+00 0.223E+01
DAV: 135 0.730397072383E+03 -0.10242E+01 -0.23399E-01 1784 0.661E-01 0.226E+01
DAV: 136 0.712108545038E+03 -0.18289E+02 -0.23406E+01 1696 0.415E+00 0.306E+01
DAV: 137 0.707403676308E+03 -0.47049E+01 -0.91753E+00 1688 0.327E+00 0.308E+01
DAV: 138 0.710474414361E+03 0.30707E+01 -0.10582E+01 1504 0.354E+00 0.325E+01
DAV: 139 0.714035771637E+03 0.35614E+01 -0.41369E+00 1760 0.210E+00 0.337E+01
DAV: 140 0.713907678985E+03 -0.12809E+00 -0.14793E-01 1880 0.438E-01 0.347E+01
DAV: 141 0.710217217981E+03 -0.36905E+01 -0.34976E+00 1640 0.144E+00 0.350E+01
DAV: 142 0.710926806611E+03 0.70959E+00 -0.20519E-01 1696 0.502E-01 0.349E+01
DAV: 143 0.711637216697E+03 0.71041E+00 -0.15111E-01 1688 0.557E-01 0.348E+01
DAV: 144 0.712697648953E+03 0.10604E+01 -0.47648E-01 1528 0.966E-01 0.346E+01
DAV: 145 0.713624270140E+03 0.92662E+00 -0.89211E-01 1656 0.125E+00 0.341E+01
DAV: 146 0.715898106583E+03 0.22738E+01 -0.15546E+00 1632 0.201E+00 0.329E+01
DAV: 147 0.716484632241E+03 0.58653E+00 -0.69171E-01 1616 0.911E-01 0.365E+01
DAV: 148 0.717517553330E+03 0.10329E+01 -0.56128E-01 1720 0.530E-01 0.354E+01
DAV: 149 0.719389088862E+03 0.18715E+01 -0.42087E-01 1496 0.610E-01 0.332E+01
DAV: 150 0.719662926287E+03 0.27384E+00 -0.42748E-01 1688 0.412E-01 0.302E+01
DAV: 151 0.724743690838E+03 0.50808E+01 -0.78489E+00 1584 0.342E+00 0.299E+01
DAV: 152 0.724694350553E+03 -0.49340E-01 -0.12038E+00 1576 0.141E+00 0.310E+01
DAV: 153 0.725145703696E+03 0.45135E+00 -0.21079E+00 1608 0.139E+00 0.249E+01
DAV: 154 0.725085970062E+03 -0.59734E-01 -0.10619E-01 1544 0.459E-01 0.252E+01
DAV: 155 0.725378458242E+03 0.29249E+00 -0.92702E-02 1656 0.305E-01 0.254E+01
-----------------------------------------------------------------------------
| |
| 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-task13669"
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
*****************************