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
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 0.898853965325E+03 0.89885E+03 -0.38797E+04 1408 0.923E+02
DAV: 2 0.232574515019E+03 -0.66628E+03 -0.64214E+03 1944 0.181E+02
DAV: 3 0.989498322996E+02 -0.13362E+03 -0.13017E+03 2416 0.715E+01
DAV: 4 0.879670223543E+02 -0.10983E+02 -0.10743E+02 2208 0.205E+01
DAV: 5 0.867930715144E+02 -0.11740E+01 -0.99869E+00 2184 0.485E+00 0.772E+02
DAV: 6 0.748111759907E+02 -0.11982E+02 -0.14294E+03 2088 0.689E+01 0.210E+02
DAV: 7 0.114475350668E+03 0.39664E+02 -0.11694E+03 2480 0.529E+01 0.813E+01
DAV: 8 0.160620390376E+03 0.46145E+02 -0.32963E+02 2000 0.395E+01 0.160E+02
DAV: 9 0.157095544921E+03 -0.35248E+01 -0.64157E+01 2096 0.147E+01 0.158E+02
DAV: 10 0.155063008661E+03 -0.20325E+01 -0.71756E+00 2048 0.519E+00 0.172E+02
DAV: 11 0.155497126389E+03 0.43412E+00 -0.96194E-01 1936 0.217E+00 0.175E+02
DAV: 12 0.157455770538E+03 0.19586E+01 -0.67920E+00 2080 0.493E+00 0.162E+02
DAV: 13 0.154639301476E+03 -0.28165E+01 -0.44486E+00 2256 0.567E+00 0.168E+02
DAV: 14 0.158875811264E+03 0.42365E+01 -0.20974E+01 2176 0.123E+01 0.182E+02
DAV: 15 0.105983282071E+03 -0.52893E+02 -0.28221E+02 2008 0.356E+01 0.400E+02
DAV: 16 0.926081990794E+02 -0.13375E+02 -0.10296E+02 1944 0.213E+01 0.443E+02
DAV: 17 0.954067865073E+02 0.27986E+01 -0.11087E+01 1896 0.808E+00 0.462E+02
DAV: 18 0.106834927423E+03 0.11428E+02 -0.24469E+01 1736 0.884E+00 0.440E+02
DAV: 19 0.126882068577E+03 0.20047E+02 -0.30021E+01 1720 0.129E+01 0.419E+02
DAV: 20 0.131117085016E+03 0.42350E+01 -0.90175E+00 1728 0.708E+00 0.425E+02
DAV: 21 -0.100228222557E+04 -0.11334E+04 -0.11015E+04 1736 0.369E+01 0.450E+02
DAV: 22 0.142266403598E+03 0.11445E+04 -0.37727E+03 1808 0.514E+01 0.449E+02
DAV: 23 -0.121606614607E+03 -0.26387E+03 -0.21594E+03 2056 0.446E+01 0.991E+03
DAV: 24 0.123364533164E+03 0.24497E+03 -0.13912E+03 1816 0.514E+01 0.529E+02
DAV: 25 0.949732488411E+02 -0.28391E+02 -0.17652E+02 1632 0.354E+01 0.500E+02
DAV: 26 0.100345406074E+03 0.53722E+01 -0.17773E+02 1576 0.336E+01 0.534E+02
DAV: 27 0.918126191768E+02 -0.85328E+01 -0.36467E+01 1944 0.147E+01 0.574E+02
DAV: 28 0.928027864432E+02 0.99017E+00 -0.39761E+00 1824 0.470E+00 0.585E+02
DAV: 29 0.922089344636E+02 -0.59385E+00 -0.29927E-01 2216 0.119E+00 0.586E+02
DAV: 30 0.937274175872E+02 0.15185E+01 -0.11971E-01 1672 0.948E-01 0.581E+02
DAV: 31 0.900571691763E+02 -0.36702E+01 -0.11230E+00 1544 0.276E+00 0.591E+02
DAV: 32 0.907911243626E+02 0.73396E+00 -0.15327E+00 1728 0.250E+00 0.583E+02
DAV: 33 0.910296307077E+02 0.23851E+00 -0.94422E-01 1568 0.225E+00 0.585E+02
DAV: 34 0.919419624480E+02 0.91233E+00 -0.10319E+00 1528 0.230E+00 0.579E+02
DAV: 35 0.893608117102E+02 -0.25812E+01 -0.15972E+00 1664 0.294E+00 0.584E+02
DAV: 36 0.938586755622E+02 0.44979E+01 -0.44446E+01 1512 0.166E+01 0.577E+02
DAV: 37 0.931504273490E+02 -0.70825E+00 -0.20394E+00 1816 0.335E+00 0.577E+02
DAV: 38 0.948947299922E+02 0.17443E+01 -0.46032E-01 1712 0.184E+00 0.576E+02
DAV: 39 0.952263364129E+02 0.33161E+00 -0.14376E-01 2056 0.959E-01 0.576E+02
DAV: 40 0.959201098767E+02 0.69377E+00 -0.17467E+00 1552 0.354E+00 0.578E+02
DAV: 41 0.960251644515E+02 0.10505E+00 -0.20680E-01 2168 0.965E-01 0.578E+02
DAV: 42 0.100375052862E+03 0.43499E+01 -0.21060E+00 1552 0.395E+00 0.572E+02
DAV: 43 0.102558869301E+03 0.21838E+01 -0.20719E+00 1536 0.427E+00 0.561E+02
DAV: 44 0.136063899019E+03 0.33505E+02 -0.44870E+01 1432 0.174E+01 0.530E+02
DAV: 45 0.143795803819E+03 0.77319E+01 -0.17068E+01 1768 0.103E+01 0.545E+02
DAV: 46 0.142103002241E+03 -0.16928E+01 -0.23761E+00 1640 0.473E+00 0.541E+02
DAV: 47 0.152907426860E+03 0.10804E+02 -0.80142E+00 1616 0.767E+00 0.522E+02
DAV: 48 0.175708911617E+03 0.22801E+02 -0.26797E+01 1744 0.138E+01 0.485E+02
DAV: 49 0.184472549979E+03 0.87636E+01 -0.13821E+01 2048 0.921E+00 0.466E+02
DAV: 50 0.203942017146E+03 0.19469E+02 -0.29422E+01 1720 0.154E+01 0.439E+02
DAV: 51 0.334326501352E+03 0.13038E+03 -0.36489E+02 1800 0.540E+01 0.135E+02
DAV: 52 0.319413589047E+03 -0.14913E+02 -0.90186E+01 2088 0.214E+01 0.111E+02
DAV: 53 0.310759821327E+03 -0.86538E+01 -0.18822E+01 2000 0.113E+01 0.986E+01
DAV: 54 0.310401575202E+03 -0.35825E+00 -0.47563E+00 1920 0.562E+00 0.104E+02
DAV: 55 0.310374628319E+03 -0.26947E-01 -0.38791E-01 2456 0.144E+00 0.108E+02
DAV: 56 -0.753368453777E+04 -0.78441E+04 -0.67077E+04 2648 0.609E+02 0.121E+04
-----------------------------------------------------------------------------
| |
| 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-task14138"
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
*****************************