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
Using device 0 (rank 0, local rank 0, 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 0.950323097591E+03 0.95032E+03 -0.39246E+04 1448 0.923E+02
DAV: 2 0.265425616614E+03 -0.68490E+03 -0.65927E+03 1960 0.184E+02
DAV: 3 0.121666993980E+03 -0.14376E+03 -0.13916E+03 2504 0.730E+01
DAV: 4 0.111279656208E+03 -0.10387E+02 -0.10163E+02 2056 0.212E+01
DAV: 5 0.110754225440E+03 -0.52543E+00 -0.52037E+00 2232 0.499E+00 0.999E+02
DAV: 6 0.150927320330E+03 0.40173E+02 -0.91176E+02 2224 0.648E+01 0.855E+01
DAV: 7 0.484965964210E+02 -0.10243E+03 -0.17950E+03 2304 0.735E+01 0.313E+02
DAV: 8 0.187094867405E+03 0.13860E+03 -0.42199E+02 1992 0.479E+01 0.221E+02
DAV: 9 0.179323048836E+03 -0.77718E+01 -0.10961E+02 1968 0.178E+01 0.185E+02
DAV: 10 0.180515969009E+03 0.11929E+01 -0.27697E+01 1992 0.802E+00 0.189E+02
DAV: 11 0.186034688151E+03 0.55187E+01 -0.20493E+01 1960 0.489E+00 0.192E+02
DAV: 12 0.185367348201E+03 -0.66734E+00 -0.32959E+01 2168 0.864E+00 0.193E+02
DAV: 13 0.127406524107E+03 -0.57961E+02 -0.27373E+02 2152 0.305E+01 0.247E+02
DAV: 14 0.118477690725E+03 -0.89288E+01 -0.61289E+01 1584 0.156E+01 0.258E+02
DAV: 15 0.111048795868E+03 -0.74289E+01 -0.11121E+01 1992 0.734E+00 0.268E+02
DAV: 16 0.111497036455E+03 0.44824E+00 -0.32279E+00 1856 0.477E+00 0.259E+02
DAV: 17 0.113433865873E+03 0.19368E+01 -0.10613E+01 1656 0.803E+00 0.224E+02
DAV: 18 0.133164636634E+03 0.19731E+02 -0.21466E+01 1992 0.113E+01 0.178E+02
DAV: 19 0.134351333467E+03 0.11867E+01 -0.71667E+00 2000 0.520E+00 0.158E+02
DAV: 20 0.151570351486E+03 0.17219E+02 -0.96183E+00 2072 0.568E+00 0.140E+02
DAV: 21 0.163116580212E+03 0.11546E+02 -0.60734E+00 1976 0.463E+00 0.123E+02
DAV: 22 0.170879776809E+03 0.77632E+01 -0.57689E+00 2064 0.504E+00 0.124E+02
DAV: 23 0.171435530068E+03 0.55575E+00 -0.70971E-01 1832 0.180E+00 0.127E+02
DAV: 24 0.171351700185E+03 -0.83830E-01 -0.45986E-02 2320 0.440E-01 0.128E+02
DAV: 25 0.171288798131E+03 -0.62902E-01 -0.22168E-03 2088 0.102E-01 0.128E+02
DAV: 26 0.171061852932E+03 -0.22695E+00 -0.56456E-02 1688 0.499E-01 0.127E+02
DAV: 27 0.172391118800E+03 0.13293E+01 -0.11763E+00 1584 0.182E+00 0.123E+02
DAV: 28 0.175549082626E+03 0.31580E+01 -0.13133E+00 1808 0.233E+00 0.119E+02
DAV: 29 0.175826606694E+03 0.27752E+00 -0.10564E-01 2008 0.745E-01 0.118E+02
DAV: 30 0.176250617621E+03 0.42401E+00 -0.74162E-02 1696 0.720E-01 0.118E+02
DAV: 31 0.176733761932E+03 0.48314E+00 -0.50622E-02 1728 0.485E-01 0.118E+02
DAV: 32 0.176219954847E+03 -0.51381E+00 -0.73772E-02 1648 0.638E-01 0.119E+02
DAV: 33 0.184643332964E+03 0.84234E+01 -0.11138E+01 1608 0.717E+00 0.110E+02
DAV: 34 0.201402969573E+03 0.16760E+02 -0.12441E+01 1920 0.750E+00 0.909E+01
DAV: 35 0.202269666424E+03 0.86670E+00 -0.22897E+00 2016 0.348E+00 0.789E+01
DAV: 36 0.205151701826E+03 0.28820E+01 -0.16322E+00 1872 0.300E+00 0.733E+01
DAV: 37 0.205363257968E+03 0.21156E+00 -0.35121E-01 2032 0.135E+00 0.700E+01
DAV: 38 0.205347861393E+03 -0.15397E-01 -0.19267E-02 2208 0.337E-01 0.694E+01
DAV: 39 0.204779767070E+03 -0.56809E+00 -0.20446E-02 1864 0.364E-01 0.702E+01
DAV: 40 0.204282100732E+03 -0.49767E+00 -0.98707E-02 1640 0.743E-01 0.713E+01
DAV: 41 0.201859743431E+03 -0.24224E+01 -0.42095E-01 1832 0.155E+00 0.731E+01
DAV: 42 0.202500155494E+03 0.64041E+00 -0.96890E-01 1488 0.239E+00 0.728E+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-task14244"
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
*****************************