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 0 (rank 0, local rank 0, 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 0.101952276508E+04 0.10195E+04 -0.39052E+04 1408 0.924E+02
DAV: 2 0.312061458568E+03 -0.70746E+03 -0.67663E+03 1888 0.188E+02
DAV: 3 0.169884184357E+03 -0.14218E+03 -0.13768E+03 2360 0.736E+01
DAV: 4 0.158738381209E+03 -0.11146E+02 -0.10899E+02 2064 0.234E+01
DAV: 5 0.158250405904E+03 -0.48798E+00 -0.48432E+00 2184 0.508E+00 0.726E+02
DAV: 6 0.188979680525E+03 0.30729E+02 -0.85016E+02 2440 0.636E+01 0.524E+01
DAV: 7 0.120055332374E+03 -0.68924E+02 -0.14530E+03 2464 0.759E+01 0.163E+02
DAV: 8 0.226120408941E+03 0.10607E+03 -0.52664E+02 2080 0.491E+01 0.861E+01
DAV: 9 0.223583151067E+03 -0.25373E+01 -0.14883E+02 2032 0.227E+01 0.847E+01
DAV: 10 0.223438111239E+03 -0.14504E+00 -0.93472E+00 2008 0.656E+00 0.747E+01
DAV: 11 0.227487220770E+03 0.40491E+01 -0.36103E+00 1904 0.392E+00 0.979E+01
DAV: 12 0.218717042790E+03 -0.87702E+01 -0.88670E+00 1888 0.623E+00 0.686E+01
DAV: 13 0.213163068163E+03 -0.55540E+01 -0.44641E+00 1872 0.444E+00 0.786E+01
DAV: 14 0.216133054303E+03 0.29700E+01 -0.62868E-01 1736 0.208E+00 0.755E+01
DAV: 15 0.207769247598E+03 -0.83638E+01 -0.39773E+02 2128 0.249E+01 0.367E+01
DAV: 16 0.201298595422E+03 -0.64707E+01 -0.11417E+02 1912 0.196E+01 0.626E+01
DAV: 17 0.207795886275E+03 0.64973E+01 -0.44213E+00 1800 0.499E+00 0.556E+01
DAV: 18 0.209076481049E+03 0.12806E+01 -0.49008E-01 1936 0.163E+00 0.505E+01
DAV: 19 0.209504757012E+03 0.42828E+00 -0.29296E-02 2080 0.405E-01 0.497E+01
DAV: 20 0.206364353251E+03 -0.31404E+01 -0.20996E-01 1904 0.112E+00 0.439E+01
DAV: 21 0.206150306252E+03 -0.21405E+00 -0.13155E-01 1960 0.781E-01 0.414E+01
DAV: 22 0.219260683638E+03 0.13110E+02 -0.11936E+01 2016 0.778E+00 0.981E+01
DAV: 23 0.226672388458E+03 0.74117E+01 -0.98255E+00 1712 0.372E+00 0.982E+01
DAV: 24 0.226734241030E+03 0.61853E-01 -0.14290E+01 2064 0.218E+00 0.894E+01
DAV: 25 0.223222150137E+03 -0.35121E+01 -0.85055E+00 1736 0.191E+00 0.703E+01
DAV: 26 0.223762868942E+03 0.54072E+00 -0.58899E-01 1848 0.106E+00 0.653E+01
DAV: 27 0.227534831492E+03 0.37720E+01 -0.38218E-01 1720 0.116E+00 0.665E+01
DAV: 28 0.229821153762E+03 0.22863E+01 -0.39977E-01 1896 0.883E-01 0.647E+01
DAV: 29 0.231274256876E+03 0.14531E+01 -0.64305E-01 1768 0.895E-01 0.639E+01
DAV: 30 0.232098702028E+03 0.82445E+00 -0.22867E-01 1912 0.609E-01 0.622E+01
DAV: 31 0.231494840096E+03 -0.60386E+00 -0.39302E-01 1616 0.683E-01 0.625E+01
DAV: 32 0.235285696092E+03 0.37909E+01 -0.33585E+00 1712 0.226E+00 0.519E+01
DAV: 33 0.235464138068E+03 0.17844E+00 -0.33373E-01 1728 0.927E-01 0.516E+01
DAV: 34 0.235715395349E+03 0.25126E+00 -0.57308E-01 1856 0.566E-01 0.505E+01
DAV: 35 0.235788018023E+03 0.72623E-01 -0.13712E-01 1568 0.330E-01 0.503E+01
DAV: 36 0.236334904868E+03 0.54689E+00 -0.48044E-01 1536 0.510E-01 0.495E+01
DAV: 37 0.236104913919E+03 -0.22999E+00 -0.23329E-01 1624 0.568E-01 0.503E+01
DAV: 38 0.238111456003E+03 0.20065E+01 -0.22642E+00 1528 0.157E+00 0.507E+01
DAV: 39 0.239775962994E+03 0.16645E+01 -0.19219E+00 1776 0.166E+00 0.451E+01
DAV: 40 0.240769967695E+03 0.99400E+00 -0.18910E+00 1504 0.200E+00 0.352E+01
DAV: 41 0.245716548747E+03 0.49466E+01 -0.25177E+01 1712 0.539E+00 0.258E+01
DAV: 42 0.247527303152E+03 0.18108E+01 -0.27677E+00 1824 0.247E+00 0.211E+01
DAV: 43 0.247670694517E+03 0.14339E+00 -0.21212E-01 2144 0.900E-01 0.208E+01
DAV: 44 0.248581980112E+03 0.91129E+00 -0.73519E-01 1584 0.141E+00 0.199E+01
DAV: 45 0.254900684670E+03 0.63187E+01 -0.18592E+01 1552 0.476E+00 0.173E+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-task12965"
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
*****************************