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
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.181667121112E+04 0.18167E+04 -0.39451E+04 1416 0.924E+02
DAV: 2 0.102774148785E+04 -0.78893E+03 -0.75867E+03 2000 0.200E+02
DAV: 3 0.824436534478E+03 -0.20330E+03 -0.18845E+03 2504 0.836E+01
DAV: 4 0.791529781872E+03 -0.32907E+02 -0.31064E+02 2208 0.336E+01
DAV: 5 0.788877492589E+03 -0.26523E+01 -0.25780E+01 2104 0.943E+00 0.127E+03
DAV: 6 0.772639128572E+03 -0.16238E+02 -0.28719E+03 2448 0.942E+01 0.494E+02
DAV: 7 0.936977658583E+03 0.16434E+03 -0.65495E+02 2032 0.552E+01 0.197E+02
DAV: 8 0.934012819908E+03 -0.29648E+01 -0.28488E+02 2240 0.293E+01 0.266E+02
DAV: 9 0.896626137111E+03 -0.37387E+02 -0.26666E+02 2248 0.313E+01 0.255E+02
DAV: 10 0.903797013862E+03 0.71709E+01 -0.87682E+01 2008 0.154E+01 0.137E+02
DAV: 11 0.910188536592E+03 0.63915E+01 -0.24686E+02 2024 0.209E+01 0.936E+01
DAV: 12 0.944856952160E+03 0.34668E+02 -0.16206E+02 2248 0.131E+01 0.256E+02
DAV: 13 0.934910949832E+03 -0.99460E+01 -0.11211E+02 2136 0.153E+01 0.256E+02
DAV: 14 0.940565372678E+03 0.56544E+01 -0.31689E+01 2040 0.738E+00 0.197E+02
DAV: 15 0.933253472511E+03 -0.73119E+01 -0.17045E+01 1824 0.726E+00 0.160E+02
DAV: 16 0.934573803756E+03 0.13203E+01 -0.14791E+00 1872 0.242E+00 0.151E+02
DAV: 17 0.934679763151E+03 0.10596E+00 -0.34936E-01 2584 0.912E-01 0.146E+02
DAV: 18 0.933000074966E+03 -0.16797E+01 -0.12344E+00 2296 0.118E+00 0.138E+02
DAV: 19 0.931875859866E+03 -0.11242E+01 -0.13993E+00 2088 0.120E+00 0.119E+02
DAV: 20 0.930895286398E+03 -0.98057E+00 -0.60974E+00 2048 0.182E+00 0.117E+02
DAV: 21 0.929935437677E+03 -0.95985E+00 -0.23121E+00 1944 0.155E+00 0.106E+02
DAV: 22 0.932622429349E+03 0.26870E+01 -0.82555E+00 1944 0.392E+00 0.109E+02
DAV: 23 0.928218111503E+03 -0.44043E+01 -0.61107E+00 1792 0.455E+00 0.112E+02
DAV: 24 0.927641108293E+03 -0.57700E+00 -0.10710E+00 1936 0.191E+00 0.126E+02
DAV: 25 0.929724484017E+03 0.20834E+01 -0.74294E-01 2000 0.146E+00 0.131E+02
DAV: 26 0.938034414525E+03 0.83099E+01 -0.28954E+01 1664 0.874E+00 0.170E+02
DAV: 27 0.940394268382E+03 0.23599E+01 -0.32290E+00 1920 0.367E+00 0.197E+02
DAV: 28 0.937352040794E+03 -0.30422E+01 -0.40043E+00 1608 0.366E+00 0.191E+02
DAV: 29 0.936725909978E+03 -0.62613E+00 -0.67328E-01 2040 0.144E+00 0.191E+02
DAV: 30 0.943004197583E+03 0.62783E+01 -0.11700E+01 1640 0.722E+00 0.197E+02
DAV: 31 0.942893255223E+03 -0.11094E+00 -0.87337E-01 2216 0.182E+00 0.202E+02
DAV: 32 0.939697860478E+03 -0.31954E+01 -0.32721E+00 1696 0.369E+00 0.195E+02
DAV: 33 0.936819698308E+03 -0.28782E+01 -0.28719E+00 1736 0.333E+00 0.178E+02
DAV: 34 0.934912813014E+03 -0.19069E+01 -0.35544E+00 2120 0.314E+00 0.159E+02
DAV: 35 0.935033290416E+03 0.12048E+00 -0.31861E-01 2216 0.119E+00 0.159E+02
DAV: 36 0.934737444855E+03 -0.29585E+00 -0.93865E-02 2008 0.637E-01 0.159E+02
DAV: 37 0.935794354878E+03 0.10569E+01 -0.17542E+00 1688 0.266E+00 0.147E+02
DAV: 38 0.943818482180E+03 0.80241E+01 -0.21947E+00 2024 0.278E+00 0.137E+02
DAV: 39 0.945315461989E+03 0.14970E+01 -0.17075E+01 1920 0.473E+00 0.133E+02
DAV: 40 0.946923346953E+03 0.16079E+01 -0.85982E+00 1992 0.385E+00 0.125E+02
DAV: 41 0.946681895863E+03 -0.24145E+00 -0.15485E+00 2184 0.250E+00 0.112E+02
DAV: 42 0.946479103006E+03 -0.20279E+00 -0.28320E-01 1824 0.113E+00 0.112E+02
DAV: 43 0.946423001169E+03 -0.56102E-01 -0.33162E-01 1896 0.880E-01 0.115E+02
DAV: 44 0.947068408664E+03 0.64541E+00 -0.42242E-01 2104 0.118E+00 0.111E+02
DAV: 45 0.947096989889E+03 0.28581E-01 -0.20174E-01 1976 0.657E-01 0.106E+02
DAV: 46 0.946938055504E+03 -0.15893E+00 -0.99449E-02 2176 0.262E-01 0.106E+02
DAV: 47 0.946605331888E+03 -0.33272E+00 -0.18996E-01 1840 0.262E-01 0.108E+02
DAV: 48 0.945402139424E+03 -0.12032E+01 -0.67213E-01 1864 0.538E-01 0.108E+02
DAV: 49 0.945345690914E+03 -0.56449E-01 -0.11311E-02 2096 0.288E-01 0.107E+02
DAV: 50 0.945082821818E+03 -0.26287E+00 -0.35871E-01 1792 0.127E+00 0.103E+02
DAV: 51 0.950525917686E+03 0.54431E+01 -0.18382E+01 1632 0.997E+00 0.765E+01
DAV: 52 0.949765189738E+03 -0.76073E+00 -0.67929E+00 1968 0.514E+00 0.608E+01
DAV: 53 0.949712383518E+03 -0.52806E-01 -0.74963E-01 2080 0.190E+00 0.640E+01
DAV: 54 0.949742428865E+03 0.30045E-01 -0.12292E-01 2056 0.813E-01 0.629E+01
DAV: 55 0.952098626497E+03 0.23562E+01 -0.10014E+01 1888 0.673E+00 0.656E+01
DAV: 56 0.945896044163E+03 -0.62026E+01 -0.94526E+00 1672 0.697E+00 0.745E+01
DAV: 57 0.944672002293E+03 -0.12240E+01 -0.14034E+00 2168 0.233E+00 0.785E+01
DAV: 58 0.952414612892E+03 0.77426E+01 -0.19360E+01 1584 0.930E+00 0.834E+01
DAV: 59 0.953607962604E+03 0.11933E+01 -0.78117E+00 2024 0.489E+00 0.965E+01
DAV: 60 0.953660036701E+03 0.52074E-01 -0.45875E-01 2344 0.128E+00 0.998E+01
DAV: 61 0.957643422429E+03 0.39834E+01 -0.10845E+01 1968 0.724E+00 0.107E+02
DAV: 62 0.953246837312E+03 -0.43966E+01 -0.90613E+00 1584 0.590E+00 0.108E+02
DAV: 63 0.958363623774E+03 0.51168E+01 -0.33794E+00 1872 0.463E+00 0.104E+02
DAV: 64 0.957164078801E+03 -0.11995E+01 -0.25839E+00 1776 0.178E+00 0.102E+02
DAV: 65 0.957365355796E+03 0.20128E+00 -0.11068E-01 2048 0.893E-01 0.102E+02
DAV: 66 0.960864459876E+03 0.34991E+01 -0.23282E+01 1632 0.668E+00 0.896E+01
DAV: 67 0.960116279368E+03 -0.74818E+00 -0.87624E-01 1992 0.211E+00 0.820E+01
DAV: 68 0.960324757881E+03 0.20848E+00 -0.10445E-01 2472 0.668E-01 0.837E+01
DAV: 69 0.958971697604E+03 -0.13531E+01 -0.23382E-01 1664 0.972E-01 0.832E+01
DAV: 70 0.958491477976E+03 -0.48022E+00 -0.11275E-01 1776 0.649E-01 0.828E+01
DAV: 71 0.953629376337E+03 -0.48621E+01 -0.12504E+01 1768 0.508E+00 0.950E+01
DAV: 72 0.945631412490E+03 -0.79980E+01 -0.15147E+01 1848 0.587E+00 0.101E+02
DAV: 73 0.941651289121E+03 -0.39801E+01 -0.88793E+00 1928 0.377E+00 0.124E+02
DAV: 74 0.943040837315E+03 0.13895E+01 -0.25840E+00 1648 0.320E+00 0.123E+02
DAV: 75 0.943176458768E+03 0.13562E+00 -0.12272E-01 2328 0.647E-01 0.124E+02
DAV: 76 0.937492994826E+03 -0.56835E+01 -0.35669E+00 1624 0.401E+00 0.124E+02
DAV: 77 0.934905108163E+03 -0.25879E+01 -0.25175E+00 1776 0.287E+00 0.127E+02
DAV: 78 0.935109786508E+03 0.20468E+00 -0.44419E-01 2176 0.121E+00 0.130E+02
DAV: 79 0.934866079126E+03 -0.24371E+00 -0.48916E-02 1928 0.456E-01 0.129E+02
DAV: 80 0.935392478299E+03 0.52640E+00 -0.78374E-01 1536 0.117E+00 0.131E+02
DAV: 81 0.920307528515E+03 -0.15085E+02 -0.16306E+01 1744 0.648E+00 0.136E+02
DAV: 82 0.917466904132E+03 -0.28406E+01 -0.32799E+00 2088 0.368E+00 0.156E+02
DAV: 83 0.914652537136E+03 -0.28144E+01 -0.87950E-01 1976 0.181E+00 0.150E+02
DAV: 84 0.914202631643E+03 -0.44991E+00 -0.23221E+00 1576 0.233E+00 0.154E+02
DAV: 85 0.914184693997E+03 -0.17938E-01 -0.38045E-01 2056 0.123E+00 0.151E+02
DAV: 86 0.916285166017E+03 0.21005E+01 -0.33658E+01 1512 0.817E+00 0.158E+02
DAV: 87 0.914546281151E+03 -0.17389E+01 -0.27023E+00 1984 0.295E+00 0.146E+02
DAV: 88 0.913862576595E+03 -0.68370E+00 -0.64816E+00 1632 0.450E+00 0.153E+02
DAV: 89 0.913892193978E+03 0.29617E-01 -0.32467E-01 2264 0.112E+00 0.155E+02
DAV: 90 0.914734404051E+03 0.84221E+00 -0.38626E-01 1568 0.127E+00 0.155E+02
DAV: 91 0.909369325673E+03 -0.53651E+01 -0.70544E+00 1608 0.528E+00 0.148E+02
DAV: 92 0.905513397951E+03 -0.38559E+01 -0.12453E+01 1448 0.658E+00 0.139E+02
DAV: 93 0.904667580136E+03 -0.84582E+00 -0.86145E+00 1632 0.592E+00 0.143E+02
DAV: 94 0.903393993533E+03 -0.12736E+01 -0.16461E+00 2048 0.235E+00 0.145E+02
DAV: 95 0.902322139856E+03 -0.10719E+01 -0.25215E+00 1568 0.308E+00 0.146E+02
DAV: 96 0.908842724406E+03 0.65206E+01 -0.17220E+01 1576 0.669E+00 0.130E+02
DAV: 97 0.908035176994E+03 -0.80755E+00 -0.14533E+01 1624 0.734E+00 0.136E+02
DAV: 98 0.907457048633E+03 -0.57813E+00 -0.17018E+01 1544 0.809E+00 0.143E+02
DAV: 99 0.904875260806E+03 -0.25818E+01 -0.66695E+00 1776 0.457E+00 0.148E+02
DAV: 100 0.903201368461E+03 -0.16739E+01 -0.60993E-01 2128 0.135E+00 0.150E+02
DAV: 101 0.922512200935E+03 0.19311E+02 -0.31251E+01 1728 0.904E+00 0.155E+02
DAV: 102 0.934166093769E+03 0.11654E+02 -0.42792E+00 1936 0.404E+00 0.148E+02
DAV: 103 0.934272470053E+03 0.10638E+00 -0.32389E-01 2304 0.113E+00 0.154E+02
DAV: 104 0.932913729696E+03 -0.13587E+01 -0.17316E+00 1816 0.230E+00 0.156E+02
DAV: 105 0.932965226905E+03 0.51497E-01 -0.11682E+00 1760 0.191E+00 0.147E+02
DAV: 106 0.936437894372E+03 0.34727E+01 -0.15237E+01 1472 0.807E+00 0.139E+02
DAV: 107 0.961119422285E+03 0.24682E+02 -0.34367E+01 1584 0.118E+01 0.155E+02
DAV: 108 0.960346131708E+03 -0.77329E+00 -0.16954E+01 2248 0.352E+00 0.160E+02
DAV: 109 0.957882434218E+03 -0.24637E+01 -0.12577E+01 1944 0.326E+00 0.161E+02
DAV: 110 0.957457195258E+03 -0.42524E+00 -0.27407E+00 2000 0.173E+00 0.161E+02
DAV: 111 0.964731317211E+03 0.72741E+01 -0.10708E+01 1816 0.688E+00 0.156E+02
DAV: 112 0.950623296585E+03 -0.14108E+02 -0.21184E+01 1600 0.783E+00 0.165E+02
DAV: 113 0.952936407502E+03 0.23131E+01 -0.21514E+00 1840 0.299E+00 0.162E+02
DAV: 114 0.954624081617E+03 0.16877E+01 -0.16449E+00 1904 0.236E+00 0.162E+02
DAV: 115 0.954251678605E+03 -0.37240E+00 -0.20563E-01 1904 0.805E-01 0.163E+02
DAV: 116 0.951005566711E+03 -0.32461E+01 -0.93023E+01 1672 0.127E+01 0.166E+02
DAV: 117 0.952212093008E+03 0.12065E+01 -0.30227E+01 1680 0.101E+01 0.158E+02
DAV: 118 0.958167976961E+03 0.59559E+01 -0.51677E+01 1632 0.138E+01 0.153E+02
DAV: 119 0.958428118194E+03 0.26014E+00 -0.52091E+00 2024 0.413E+00 0.149E+02
DAV: 120 0.958288527298E+03 -0.13959E+00 -0.31679E-01 2336 0.106E+00 0.151E+02
DAV: 121 0.946226486903E+03 -0.12062E+02 -0.39261E+01 1648 0.124E+01 0.141E+02
DAV: 122 0.938408467779E+03 -0.78180E+01 -0.23291E+01 1704 0.894E+00 0.118E+02
DAV: 123 0.937588766987E+03 -0.81970E+00 -0.11285E+01 1752 0.619E+00 0.127E+02
DAV: 124 0.936385761421E+03 -0.12030E+01 -0.14613E+00 1728 0.292E+00 0.139E+02
DAV: 125 0.938343813159E+03 0.19581E+01 -0.56781E+00 1672 0.506E+00 0.138E+02
DAV: 126 0.938329319096E+03 -0.14494E-01 -0.20819E+02 1552 0.243E+01 0.137E+02
DAV: 127 0.927691632336E+03 -0.10638E+02 -0.17103E+01 1672 0.705E+00 0.143E+02
DAV: 128 0.927212715675E+03 -0.47892E+00 -0.99735E-01 2128 0.198E+00 0.142E+02
DAV: 129 0.932059505981E+03 0.48468E+01 -0.31261E+00 1568 0.306E+00 0.144E+02
DAV: 130 0.932059779526E+03 0.27354E-03 -0.13308E-01 2168 0.729E-01 0.144E+02
DAV: 131 0.931540245541E+03 -0.51953E+00 -0.17245E+01 1504 0.812E+00 0.141E+02
DAV: 132 0.929314234272E+03 -0.22260E+01 -0.10547E+00 1776 0.226E+00 0.146E+02
DAV: 133 0.929783073164E+03 0.46884E+00 -0.22874E-01 1976 0.108E+00 0.147E+02
DAV: 134 0.924718143186E+03 -0.50649E+01 -0.44908E+00 1520 0.335E+00 0.148E+02
DAV: 135 0.921663033470E+03 -0.30551E+01 -0.20478E+01 1576 0.857E+00 0.145E+02
DAV: 136 0.913315117472E+03 -0.83479E+01 -0.19270E+01 1688 0.902E+00 0.136E+02
DAV: 137 0.909377108454E+03 -0.39380E+01 -0.69516E+00 1944 0.525E+00 0.138E+02
DAV: 138 0.920622990054E+03 0.11246E+02 -0.43366E+00 1592 0.490E+00 0.139E+02
DAV: 139 0.917425231817E+03 -0.31978E+01 -0.30680E+00 1544 0.403E+00 0.137E+02
DAV: 140 0.906650633762E+03 -0.10775E+02 -0.29929E+01 1560 0.112E+01 0.139E+02
DAV: 141 0.908834252658E+03 0.21836E+01 -0.55833E+01 1656 0.116E+01 0.135E+02
DAV: 142 0.904654385151E+03 -0.41799E+01 -0.17650E+01 1848 0.797E+00 0.131E+02
DAV: 143 0.906865579184E+03 0.22112E+01 -0.12826E+01 1608 0.720E+00 0.130E+02
DAV: 144 0.912178201108E+03 0.53126E+01 -0.79829E+00 1776 0.665E+00 0.121E+02
DAV: 145 0.914227104107E+03 0.20489E+01 -0.80810E+00 1872 0.379E+00 0.116E+02
DAV: 146 0.944864803375E+03 0.30638E+02 -0.95982E+01 1520 0.214E+01 0.109E+02
DAV: 147 0.949800024177E+03 0.49352E+01 -0.25758E+01 1656 0.111E+01 0.135E+02
DAV: 148 0.952579288071E+03 0.27793E+01 -0.17374E+00 2296 0.280E+00 0.137E+02
DAV: 149 0.959064139591E+03 0.64849E+01 -0.44879E+00 1584 0.498E+00 0.127E+02
DAV: 150 0.953509584139E+03 -0.55546E+01 -0.17004E+00 1624 0.295E+00 0.131E+02
DAV: 151 0.983914552802E+03 0.30405E+02 -0.23249E+01 1424 0.726E+00 0.120E+02
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------
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Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task14646"
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
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