Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, 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 0.119571132456E+04 0.11957E+04 -0.38926E+04 2824 0.926E+02
DAV: 2 0.502206459659E+03 -0.69350E+03 -0.66718E+03 4024 0.184E+02
DAV: 3 0.334097175325E+03 -0.16811E+03 -0.16406E+03 5000 0.777E+01
DAV: 4 0.319661708233E+03 -0.14435E+02 -0.14084E+02 4192 0.245E+01
DAV: 5 0.318816702713E+03 -0.84501E+00 -0.83811E+00 4512 0.607E+00 0.159E+03
DAV: 6 0.392799491027E+03 0.73983E+02 -0.85253E+02 3976 0.611E+01 0.322E+02
DAV: 7 0.339639420408E+03 -0.53160E+02 -0.54043E+02 3888 0.557E+01 0.319E+02
DAV: 8 0.366057165061E+03 0.26418E+02 -0.11039E+03 4664 0.545E+01 0.176E+02
DAV: 9 0.433832729380E+03 0.67776E+02 -0.27162E+02 3936 0.361E+01 0.141E+02
DAV: 10 0.427707985620E+03 -0.61247E+01 -0.60803E+01 4032 0.139E+01 0.165E+02
DAV: 11 0.427250181098E+03 -0.45780E+00 -0.42557E+00 4480 0.386E+00 0.179E+02
DAV: 12 0.426531898635E+03 -0.71828E+00 -0.17833E+00 4048 0.195E+00 0.194E+02
DAV: 13 0.411408906665E+03 -0.15123E+02 -0.47109E+01 4032 0.124E+01 0.163E+02
DAV: 14 0.407201706211E+03 -0.42072E+01 -0.73294E+01 3904 0.137E+01 0.411E+02
DAV: 15 0.405254007988E+03 -0.19477E+01 -0.19511E+01 3840 0.777E+00 0.505E+02
DAV: 16 0.389925552582E+03 -0.15328E+02 -0.34124E+01 3320 0.102E+01 0.596E+02
DAV: 17 0.389509803987E+03 -0.41575E+00 -0.24822E+00 3696 0.338E+00 0.610E+02
DAV: 18 0.394469049109E+03 0.49592E+01 -0.35090E+00 3464 0.460E+00 0.575E+02
DAV: 19 0.401905339635E+03 0.74363E+01 -0.42143E+00 3760 0.430E+00 0.525E+02
DAV: 20 0.406378982449E+03 0.44736E+01 -0.46426E+00 4048 0.324E+00 0.478E+02
DAV: 21 0.409297877706E+03 0.29189E+01 -0.22714E+00 4016 0.254E+00 0.452E+02
DAV: 22 0.403878773433E+03 -0.54191E+01 -0.33468E+00 3448 0.338E+00 0.495E+02
DAV: 23 0.402073725656E+03 -0.18050E+01 -0.43644E+00 3680 0.302E+00 0.524E+02
DAV: 24 0.431618907096E+03 0.29545E+02 -0.93663E+01 2920 0.187E+01 0.479E+02
DAV: 25 0.432640455833E+03 0.10215E+01 -0.61710E+03 3504 0.750E+02 0.479E+03
DAV: 26 -0.781559601486E+04 -0.82482E+04 -0.78836E+04 4368 0.185E+01 0.751E+03
DAV: 27 -0.155480851733E+05 -0.77325E+04 -0.38105E+04 3192 0.681E+02 0.876E+03
DAV: 28 0.483479837029E+03 0.16032E+05 -0.44736E+03 3744 0.444E+01 0.476E+02
DAV: 29 0.448693473419E+03 -0.34786E+02 -0.12216E+02 3504 0.208E+01 0.586E+02
DAV: 30 0.441424606805E+03 -0.72689E+01 -0.44738E+01 3600 0.138E+01 0.564E+02
DAV: 31 0.464882384813E+03 0.23458E+02 -0.33066E+01 3568 0.144E+01 0.497E+02
DAV: 32 0.469044511947E+03 0.41621E+01 -0.55593E+00 4064 0.527E+00 0.466E+02
DAV: 33 0.479139267616E+03 0.10095E+02 -0.37083E+00 3584 0.465E+00 0.476E+02
DAV: 34 0.478509884385E+03 -0.62938E+00 -0.32406E+00 3888 0.432E+00 0.492E+02
DAV: 35 0.473646876266E+03 -0.48630E+01 -0.14625E+00 3560 0.281E+00 0.497E+02
DAV: 36 0.463052808470E+03 -0.10594E+02 -0.60253E+00 3520 0.528E+00 0.455E+02
DAV: 37 0.430722146692E+03 -0.32331E+02 -0.85701E+01 4232 0.100E+01 0.355E+02
DAV: 38 0.430134992811E+03 -0.58715E+00 -0.27067E+01 3992 0.791E+00 0.311E+02
DAV: 39 0.434263122744E+03 0.41281E+01 -0.77897E+00 3784 0.609E+00 0.267E+02
DAV: 40 0.434641509016E+03 0.37839E+00 -0.14079E+00 4304 0.228E+00 0.255E+02
DAV: 41 0.436680956952E+03 0.20394E+01 -0.78935E+00 3192 0.550E+00 0.233E+02
DAV: 42 0.436619131870E+03 -0.61825E-01 -0.18171E+00 4080 0.262E+00 0.218E+02
DAV: 43 0.437267598346E+03 0.64847E+00 -0.57671E-01 3616 0.150E+00 0.209E+02
DAV: 44 0.437407004587E+03 0.13941E+00 -0.90868E-01 3320 0.200E+00 0.211E+02
DAV: 45 0.437900996181E+03 0.49399E+00 -0.54486E-01 3976 0.141E+00 0.210E+02
DAV: 46 0.442078518296E+03 0.41775E+01 -0.61481E+00 3480 0.471E+00 0.185E+02
DAV: 47 0.444311815739E+03 0.22333E+01 -0.40458E+00 3896 0.401E+00 0.161E+02
-----------------------------------------------------------------------------
| |
| 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-task16487"
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
*****************************