Using device 3 (rank 3, local rank 3, 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
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 0.102751032044E+04 0.10275E+04 -0.37909E+04 1408 0.922E+02
DAV: 2 0.463310469694E+03 -0.56420E+03 -0.54194E+03 1912 0.168E+02
DAV: 3 0.356474163371E+03 -0.10684E+03 -0.10249E+03 2304 0.633E+01
DAV: 4 0.340916872013E+03 -0.15557E+02 -0.14858E+02 2264 0.220E+01
DAV: 5 0.339773415270E+03 -0.11435E+01 -0.10820E+01 2160 0.562E+00 0.103E+03
DAV: 6 0.342250464141E+03 0.24770E+01 -0.88678E+02 2384 0.526E+01 0.230E+02
DAV: 7 0.330997165799E+03 -0.11253E+02 -0.76437E+02 2424 0.444E+01 0.190E+02
DAV: 8 0.324978116879E+03 -0.60190E+01 -0.15111E+03 2360 0.554E+01 0.182E+02
DAV: 9 0.393251884118E+03 0.68274E+02 -0.27309E+02 1936 0.394E+01 0.170E+02
DAV: 10 0.394547535537E+03 0.12957E+01 -0.98557E+01 2080 0.189E+01 0.254E+02
DAV: 11 0.388216834822E+03 -0.63307E+01 -0.32626E+01 2280 0.994E+00 0.246E+02
DAV: 12 0.388821919343E+03 0.60508E+00 -0.11561E+01 2008 0.619E+00 0.223E+02
DAV: 13 0.384094567759E+03 -0.47274E+01 -0.14994E+01 1992 0.557E+00 0.281E+02
DAV: 14 0.383914619902E+03 -0.17995E+00 -0.23806E+00 1968 0.279E+00 0.262E+02
DAV: 15 0.392008019625E+03 0.80934E+01 -0.19773E+01 2000 0.654E+00 0.133E+02
DAV: 16 0.389126176797E+03 -0.28818E+01 -0.33485E+01 2016 0.120E+01 0.158E+02
DAV: 17 0.393091253125E+03 0.39651E+01 -0.14734E+01 2152 0.699E+00 0.125E+02
DAV: 18 0.390839478757E+03 -0.22518E+01 -0.87222E+00 2208 0.398E+00 0.146E+02
DAV: 19 0.391044383265E+03 0.20490E+00 -0.65843E-01 1872 0.168E+00 0.128E+02
DAV: 20 0.391271520249E+03 0.22714E+00 -0.10623E-01 2584 0.560E-01 0.123E+02
DAV: 21 0.391056603524E+03 -0.21492E+00 -0.30272E-01 2112 0.821E-01 0.114E+02
DAV: 22 0.391433564409E+03 0.37696E+00 -0.66249E-02 1896 0.480E-01 0.105E+02
DAV: 23 0.391696259332E+03 0.26269E+00 -0.65017E-01 1816 0.921E-01 0.959E+01
DAV: 24 0.391064447435E+03 -0.63181E+00 -0.62077E-01 1704 0.947E-01 0.104E+02
DAV: 25 0.391033311153E+03 -0.31136E-01 -0.45414E-02 1744 0.371E-01 0.102E+02
DAV: 26 0.391126650134E+03 0.93339E-01 -0.20941E-02 1968 0.203E-01 0.101E+02
DAV: 27 0.391751735765E+03 0.62509E+00 -0.23092E-01 1824 0.675E-01 0.930E+01
DAV: 28 0.391752212542E+03 0.47678E-03 -0.30548E-02 1576 0.343E-01 0.935E+01
DAV: 29 0.392099190086E+03 0.34698E+00 -0.49619E-01 1552 0.871E-01 0.939E+01
DAV: 30 0.392099633775E+03 0.44369E-03 -0.41761E-02 2048 0.329E-01 0.918E+01
DAV: 31 0.392455563369E+03 0.35593E+00 -0.81744E-02 1928 0.508E-01 0.865E+01
DAV: 32 0.392660438041E+03 0.20487E+00 -0.13435E+00 1736 0.213E+00 0.695E+01
DAV: 33 0.391848030961E+03 -0.81241E+00 -0.12334E+00 1592 0.198E+00 0.867E+01
DAV: 34 0.392424994425E+03 0.57696E+00 -0.42984E-01 1952 0.114E+00 0.866E+01
DAV: 35 0.392619990363E+03 0.19500E+00 -0.11228E-01 2016 0.586E-01 0.825E+01
DAV: 36 0.392200293399E+03 -0.41970E+00 -0.15751E-01 1856 0.652E-01 0.900E+01
DAV: 37 0.392799931827E+03 0.59964E+00 -0.25372E+00 1552 0.258E+00 0.987E+01
DAV: 38 0.407389331796E+03 0.14589E+02 -0.53753E+01 1504 0.137E+01 0.146E+02
DAV: 39 0.414911373841E+03 0.75220E+01 -0.11177E+01 1632 0.778E+00 0.166E+02
DAV: 40 0.415968874627E+03 0.10575E+01 -0.36692E+00 1872 0.459E+00 0.175E+02
DAV: 41 0.401552193276E+03 -0.14417E+02 -0.26433E+01 1800 0.937E+00 0.179E+02
DAV: 42 0.399007799653E+03 -0.25444E+01 -0.19906E+01 1888 0.648E+00 0.159E+02
DAV: 43 0.399242715140E+03 0.23492E+00 -0.35758E+00 1888 0.327E+00 0.159E+02
DAV: 44 0.399185244758E+03 -0.57470E-01 -0.85192E-01 1760 0.145E+00 0.158E+02
DAV: 45 0.397558300641E+03 -0.16269E+01 -0.71519E-01 1640 0.184E+00 0.157E+02
DAV: 46 0.397280761930E+03 -0.27754E+00 -0.10174E+00 1664 0.203E+00 0.151E+02
DAV: 47 0.397647400025E+03 0.36664E+00 -0.99031E-01 1656 0.193E+00 0.152E+02
DAV: 48 0.398100400228E+03 0.45300E+00 -0.86994E-01 1720 0.166E+00 0.154E+02
DAV: 49 0.399061399734E+03 0.96100E+00 -0.39848E+00 1440 0.418E+00 0.150E+02
DAV: 50 0.399649770759E+03 0.58837E+00 -0.51790E-01 1744 0.136E+00 0.147E+02
DAV: 51 0.404891679962E+03 0.52419E+01 -0.13665E+01 1792 0.769E+00 0.691E+01
DAV: 52 0.404934800498E+03 0.43121E-01 -0.61763E+00 1616 0.510E+00 0.626E+01
DAV: 53 0.406648614182E+03 0.17138E+01 -0.94121E-01 1984 0.245E+00 0.557E+01
DAV: 54 0.406578124311E+03 -0.70490E-01 -0.16786E-01 1960 0.893E-01 0.462E+01
DAV: 55 0.405843155621E+03 -0.73497E+00 -0.53432E-01 1560 0.155E+00 0.421E+01
DAV: 56 0.415064530630E+03 0.92214E+01 -0.89568E+00 1656 0.613E+00 0.685E+01
DAV: 57 0.412074221521E+03 -0.29903E+01 -0.45008E+00 1688 0.466E+00 0.720E+01
DAV: 58 0.406687624579E+03 -0.53866E+01 -0.49527E+00 1800 0.441E+00 0.585E+01
DAV: 59 0.403974990147E+03 -0.27126E+01 -0.70374E+00 1680 0.450E+00 0.489E+01
DAV: 60 0.402874589091E+03 -0.11004E+01 -0.60261E+00 1832 0.393E+00 0.459E+01
DAV: 61 0.412133735176E+03 0.92591E+01 -0.56888E+01 1536 0.145E+01 0.947E+00
DAV: 62 0.413547354171E+03 0.14136E+01 -0.89833E+00 1712 0.568E+00 0.806E+00
DAV: 63 0.412205934494E+03 -0.13414E+01 -0.26485E+00 1848 0.277E+00 0.930E+00
DAV: 64 0.412250679983E+03 0.44745E-01 -0.17060E-01 2152 0.778E-01 0.819E+00
DAV: 65 0.412439700164E+03 0.18902E+00 -0.75212E-02 1816 0.525E-01 0.838E+00
DAV: 66 0.413415268858E+03 0.97557E+00 -0.84506E-01 1632 0.199E+00 0.940E+00
DAV: 67 0.412827706971E+03 -0.58756E+00 -0.63195E-01 1520 0.185E+00 0.927E+00
DAV: 68 0.412098423726E+03 -0.72928E+00 -0.65773E+00 1696 0.448E+00 0.100E+01
DAV: 69 0.414309229765E+03 0.22108E+01 -0.12340E+01 1680 0.657E+00 0.119E+01
DAV: 70 0.415339258941E+03 0.10300E+01 -0.30445E+00 2048 0.340E+00 0.137E+01
DAV: 71 0.413198758953E+03 -0.21405E+01 -0.37729E+00 1488 0.354E+00 0.123E+01
DAV: 72 0.412314271874E+03 -0.88449E+00 -0.10819E+00 1616 0.204E+00 0.126E+01
DAV: 73 0.413633164473E+03 0.13189E+01 -0.51633E+00 1616 0.420E+00 0.149E+01
DAV: 74 0.415527323535E+03 0.18942E+01 -0.25079E+00 1872 0.298E+00 0.153E+01
DAV: 75 0.416727707151E+03 0.12004E+01 -0.75513E-01 2152 0.149E+00 0.137E+01
DAV: 76 0.422887685745E+03 0.61600E+01 -0.53939E+00 1736 0.415E+00 0.178E+01
DAV: 77 0.420899574445E+03 -0.19881E+01 -0.91841E-01 1592 0.187E+00 0.163E+01
DAV: 78 0.420231192748E+03 -0.66838E+00 -0.40956E-01 1872 0.104E+00 0.168E+01
DAV: 79 0.420364330319E+03 0.13314E+00 -0.18667E+00 1640 0.247E+00 0.148E+01
DAV: 80 0.421927794148E+03 0.15635E+01 -0.26570E+00 1744 0.278E+00 0.130E+01
DAV: 81 0.426674719232E+03 0.47469E+01 -0.44162E+00 1632 0.364E+00 0.112E+01
DAV: 82 0.426857366785E+03 0.18265E+00 -0.47028E-01 2120 0.122E+00 0.120E+01
DAV: 83 0.426598919293E+03 -0.25845E+00 -0.23554E-02 2232 0.310E-01 0.120E+01
DAV: 84 0.426767026985E+03 0.16811E+00 -0.21569E-02 1656 0.318E-01 0.125E+01
DAV: 85 0.425848552223E+03 -0.91847E+00 -0.83856E-01 1544 0.181E+00 0.101E+01
DAV: 86 0.424678796289E+03 -0.11698E+01 -0.46704E+00 1568 0.410E+00 0.768E+00
DAV: 87 0.422930291285E+03 -0.17485E+01 -0.47639E-01 1832 0.143E+00 0.613E+00
DAV: 88 0.420198328670E+03 -0.27320E+01 -0.22351E+00 1696 0.257E+00 0.691E+00
DAV: 89 0.418933049487E+03 -0.12653E+01 -0.12061E+00 2056 0.181E+00 0.756E+00
DAV: 90 0.417531513281E+03 -0.14015E+01 -0.51971E+00 1776 0.380E+00 0.143E+01
DAV: 91 0.395294271211E+03 -0.22237E+02 -0.41891E+01 1752 0.748E+00 0.827E+00
DAV: 92 0.395414499561E+03 0.12023E+00 -0.34161E+00 1696 0.310E+00 0.817E+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-task13925"
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
*****************************