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
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 0.726629824022E+03 0.72663E+03 -0.38118E+04 1408 0.922E+02
DAV: 2 0.163718275253E+03 -0.56291E+03 -0.54185E+03 1808 0.167E+02
DAV: 3 0.574244194421E+02 -0.10629E+03 -0.10237E+03 2424 0.602E+01
DAV: 4 0.477344731201E+02 -0.96899E+01 -0.95682E+01 2128 0.190E+01
DAV: 5 0.474274911635E+02 -0.30698E+00 -0.30572E+00 2232 0.391E+00 0.676E+02
DAV: 6 0.604230603028E+02 0.12996E+02 -0.64343E+02 2320 0.496E+01 0.124E+02
DAV: 7 0.385698116782E+02 -0.21853E+02 -0.61876E+02 2384 0.495E+01 0.141E+02
DAV: 8 0.940882193784E+02 0.55518E+02 -0.26278E+02 2104 0.340E+01 0.124E+02
DAV: 9 0.929947040576E+02 -0.10935E+01 -0.52788E+01 1976 0.136E+01 0.110E+02
DAV: 10 0.926205629832E+02 -0.37414E+00 -0.56843E+00 1944 0.493E+00 0.115E+02
DAV: 11 0.927962474156E+02 0.17568E+00 -0.62426E-01 1904 0.171E+00 0.115E+02
DAV: 12 0.952554259000E+02 0.24592E+01 -0.22642E+00 2080 0.267E+00 0.115E+02
DAV: 13 0.949025033951E+02 -0.35292E+00 -0.16452E+00 1840 0.217E+00 0.122E+02
DAV: 14 0.908186034294E+02 -0.40839E+01 -0.68323E+01 1960 0.176E+01 0.231E+02
DAV: 15 0.894929076725E+02 -0.13257E+01 -0.16945E+01 1968 0.799E+00 0.288E+02
DAV: 16 0.857194563577E+02 -0.37735E+01 -0.58266E+00 2192 0.366E+00 0.276E+02
DAV: 17 0.928494748334E+02 0.71300E+01 -0.87417E+00 2056 0.390E+00 0.242E+02
DAV: 18 0.916458012802E+02 -0.12037E+01 -0.57374E+00 2160 0.492E+00 0.207E+02
DAV: 19 0.100765477584E+03 0.91197E+01 -0.10389E+01 2080 0.663E+00 0.973E+01
DAV: 20 0.100309106868E+03 -0.45637E+00 -0.30841E+00 1832 0.368E+00 0.640E+01
DAV: 21 0.100386900581E+03 0.77794E-01 -0.12964E+00 2176 0.196E+00 0.636E+01
DAV: 22 0.101042359651E+03 0.65546E+00 -0.87205E-01 2016 0.154E+00 0.553E+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-task14052"
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
*****************************