Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 SiH O
POSCAR found : 3 types and 35 ions
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 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 0.871504990383E+03 0.87150E+03 -0.38164E+04 696 0.936E+02
DAV: 2 0.321968302372E+03 -0.54954E+03 -0.52953E+03 888 0.169E+02
DAV: 3 0.221805739676E+03 -0.10016E+03 -0.94959E+02 1203 0.585E+01
DAV: 4 0.207198079473E+03 -0.14608E+02 -0.14251E+02 1077 0.218E+01
DAV: 5 0.206488737794E+03 -0.70934E+00 -0.68626E+00 996 0.540E+00 0.101E+03
DAV: 6 0.189850308765E+03 -0.16638E+02 -0.10073E+03 1230 0.556E+01 0.161E+02
DAV: 7 0.193446663560E+03 0.35964E+01 -0.10432E+03 1167 0.444E+01 0.227E+02
DAV: 8 0.239421064507E+03 0.45974E+02 -0.72270E+02 1086 0.473E+01 0.212E+02
DAV: 9 0.223078572311E+03 -0.16342E+02 -0.15733E+02 960 0.218E+01 0.183E+02
DAV: 10 0.228542883439E+03 0.54643E+01 -0.23793E+01 978 0.883E+00 0.207E+02
DAV: 11 0.209845520521E+03 -0.18697E+02 -0.62106E+01 1023 0.982E+00 0.197E+02
DAV: 12 0.205772349811E+03 -0.40732E+01 -0.94602E+01 996 0.150E+01 0.150E+02
DAV: 13 0.165808085200E+03 -0.39964E+02 -0.72770E+01 969 0.183E+01 0.109E+02
DAV: 14 0.156848410933E+03 -0.89597E+01 -0.28455E+01 915 0.102E+01 0.122E+02
DAV: 15 0.199286714152E+03 0.42438E+02 -0.25242E+01 933 0.120E+01 0.104E+02
DAV: 16 0.183995043052E+03 -0.15292E+02 -0.45722E+01 906 0.148E+01 0.125E+02
DAV: 17 0.945096516561E+02 -0.89485E+02 -0.73477E+01 960 0.188E+01 0.199E+02
DAV: 18 0.920102911963E+02 -0.24994E+01 -0.23354E+01 951 0.943E+00 0.222E+02
DAV: 19 0.985915376463E+02 0.65812E+01 -0.12797E+00 1005 0.261E+00 0.220E+02
DAV: 20 0.113103085910E+03 0.14512E+02 -0.19437E+00 951 0.248E+00 0.211E+02
DAV: 21 0.128474601169E+03 0.15372E+02 -0.35487E+00 996 0.343E+00 0.203E+02
DAV: 22 0.120618386992E+03 -0.78562E+01 -0.55791E+01 906 0.577E+00 0.210E+02
DAV: 23 0.106734068250E+03 -0.13884E+02 -0.33459E+00 897 0.427E+00 0.243E+02
DAV: 24 0.107931867975E+03 0.11978E+01 -0.47635E-01 960 0.165E+00 0.256E+02
DAV: 25 0.143018966082E+03 0.35087E+02 -0.93769E+00 960 0.616E+00 0.217E+02
DAV: 26 0.152062675068E+03 0.90437E+01 -0.40408E+00 870 0.354E+00 0.199E+02
DAV: 27 0.128469627803E+03 -0.23593E+02 -0.95259E+00 951 0.481E+00 0.225E+02
DAV: 28 0.126453744125E+03 -0.20159E+01 -0.88597E-01 807 0.203E+00 0.232E+02
DAV: 29 0.126833959023E+03 0.38021E+00 -0.41631E-02 1077 0.507E-01 0.231E+02
DAV: 30 0.126586394795E+03 -0.24756E+00 -0.71152E-02 924 0.553E-01 0.229E+02
DAV: 31 0.126529512592E+03 -0.56882E-01 -0.49025E-01 924 0.164E+00 0.219E+02
DAV: 32 0.126028595173E+03 -0.50092E+00 -0.45090E+00 942 0.416E+00 0.198E+02
DAV: 33 0.138815310830E+03 0.12787E+02 -0.15680E+00 942 0.294E+00 0.179E+02
DAV: 34 0.155642505223E+03 0.16827E+02 -0.17462E+01 987 0.490E+00 0.149E+02
DAV: 35 0.176806380253E+03 0.21164E+02 -0.26861E+01 942 0.547E+00 0.135E+02
DAV: 36 0.173366444735E+03 -0.34399E+01 -0.14072E+00 924 0.296E+00 0.138E+02
DAV: 37 0.179583139173E+03 0.62167E+01 -0.13301E+00 996 0.209E+00 0.138E+02
DAV: 38 0.196051846813E+03 0.16469E+02 -0.73600E+00 942 0.489E+00 0.143E+02
DAV: 39 0.203720856516E+03 0.76690E+01 -0.29067E+00 933 0.346E+00 0.165E+02
DAV: 40 0.203695128494E+03 -0.25728E-01 -0.26052E-01 1059 0.122E+00 0.169E+02
DAV: 41 0.205149873972E+03 0.14547E+01 -0.35539E-01 942 0.130E+00 0.165E+02
DAV: 42 0.204835393349E+03 -0.31448E+00 -0.65389E-02 906 0.613E-01 0.169E+02
DAV: 43 0.207310776702E+03 0.24754E+01 -0.26288E-01 1041 0.103E+00 0.178E+02
DAV: 44 0.204207861127E+03 -0.31029E+01 -0.89164E-01 996 0.174E+00 0.192E+02
DAV: 45 0.208382501098E+03 0.41746E+01 -0.58981E-01 951 0.148E+00 0.200E+02
DAV: 46 0.208131025396E+03 -0.25148E+00 -0.12778E-01 897 0.605E-01 0.200E+02
DAV: 47 0.211628580508E+03 0.34976E+01 -0.29435E+00 987 0.154E+00 0.204E+02
DAV: 48 0.220772485387E+03 0.91439E+01 -0.27380E+00 951 0.338E+00 0.231E+02
DAV: 49 0.223128755890E+03 0.23563E+01 -0.29656E+00 933 0.251E+00 0.241E+02
DAV: 50 0.229426371948E+03 0.62976E+01 -0.26242E+00 888 0.327E+00 0.255E+02
DAV: 51 0.214448522912E+03 -0.14978E+02 -0.32102E+02 912 0.382E+01 0.560E+02
DAV: 52 0.210939034661E+03 -0.35095E+01 -0.89808E+01 996 0.175E+01 0.728E+02
DAV: 53 0.210283139335E+03 -0.65590E+00 -0.61739E+00 1131 0.510E+00 0.770E+02
DAV: 54 0.209994036767E+03 -0.28910E+00 -0.42105E-01 1158 0.126E+00 0.773E+02
DAV: 55 0.210247002230E+03 0.25297E+00 -0.41393E-02 1158 0.395E-01 0.772E+02
DAV: 56 0.212582606158E+03 0.23356E+01 -0.17021E+00 1050 0.237E+00 0.766E+02
DAV: 57 0.213804249491E+03 0.12216E+01 -0.49596E-01 798 0.160E+00 0.750E+02
DAV: 58 0.214310751507E+03 0.50650E+00 -0.12442E+00 1005 0.252E+00 0.725E+02
DAV: 59 -0.945108446459E+08 -0.94511E+08 -0.93415E+08 1335 0.852E+05 0.174E+03
-----------------------------------------------------------------------------
| |
| 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 = 12 2 12 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task60973"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************