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 0 (rank 0, local rank 0, 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 0.937163465649E+03 0.93716E+03 -0.37893E+04 1408 0.922E+02
DAV: 2 0.371393811478E+03 -0.56577E+03 -0.54437E+03 1840 0.169E+02
DAV: 3 0.272530842140E+03 -0.98863E+02 -0.90307E+02 2240 0.594E+01
DAV: 4 0.259649636421E+03 -0.12881E+02 -0.12477E+02 2184 0.207E+01
DAV: 5 0.259150070736E+03 -0.49957E+00 -0.48393E+00 2176 0.424E+00 0.943E+02
DAV: 6 0.276155210472E+03 0.17005E+02 -0.32679E+02 2280 0.398E+01 0.140E+02
DAV: 7 0.188462719765E+03 -0.87692E+02 -0.10129E+03 2224 0.531E+01 0.331E+02
DAV: 8 0.258367570374E+03 0.69905E+02 -0.19856E+02 1888 0.294E+01 0.334E+02
DAV: 9 0.300390787145E+03 0.42023E+02 -0.12243E+02 2008 0.210E+01 0.129E+02
DAV: 10 0.303412603801E+03 0.30218E+01 -0.44561E+01 1960 0.138E+01 0.856E+01
DAV: 11 0.302613976663E+03 -0.79863E+00 -0.51749E+00 1904 0.506E+00 0.468E+01
DAV: 12 0.302558161430E+03 -0.55815E-01 -0.12088E+00 2536 0.192E+00 0.598E+01
DAV: 13 0.304293243603E+03 0.17351E+01 -0.25879E+00 2136 0.316E+00 0.520E+01
DAV: 14 0.305999790771E+03 0.17065E+01 -0.95472E+00 2168 0.531E+00 0.121E+02
DAV: 15 0.306704072916E+03 0.70428E+00 -0.14217E+00 1832 0.279E+00 0.187E+02
DAV: 16 0.306683931422E+03 -0.20141E-01 -0.22143E-01 2000 0.100E+00 0.187E+02
DAV: 17 0.306779012455E+03 0.95081E-01 -0.72408E-02 2392 0.555E-01 0.184E+02
DAV: 18 0.306831557991E+03 0.52546E-01 -0.28069E-01 2008 0.711E-01 0.202E+02
DAV: 19 0.306716725338E+03 -0.11483E+00 -0.56886E-01 2024 0.903E-01 0.203E+02
DAV: 20 0.306170833817E+03 -0.54589E+00 -0.45700E+00 1792 0.349E+00 0.286E+02
DAV: 21 0.305854807206E+03 -0.31603E+00 -0.77606E-01 1928 0.201E+00 0.276E+02
DAV: 22 0.305318387127E+03 -0.53642E+00 -0.24646E-01 2096 0.126E+00 0.269E+02
DAV: 23 0.304969795377E+03 -0.34859E+00 -0.19662E-01 1952 0.109E+00 0.269E+02
DAV: 24 0.304786334480E+03 -0.18346E+00 -0.67808E-02 2256 0.586E-01 0.270E+02
DAV: 25 0.302531173304E+03 -0.22552E+01 -0.22526E+00 1912 0.374E+00 0.240E+02
DAV: 26 0.297304240709E+03 -0.52269E+01 -0.65332E+00 1936 0.589E+00 0.178E+02
DAV: 27 0.296096531789E+03 -0.12077E+01 -0.19782E+00 1904 0.358E+00 0.164E+02
DAV: 28 0.293756112476E+03 -0.23404E+01 -0.58334E+00 1816 0.413E+00 0.144E+02
DAV: 29 0.291988066444E+03 -0.17680E+01 -0.72736E-01 1928 0.206E+00 0.131E+02
DAV: 30 0.291304092883E+03 -0.68397E+00 -0.55837E-01 1744 0.192E+00 0.130E+02
DAV: 31 0.291366274970E+03 0.62182E-01 -0.57112E-01 1712 0.175E+00 0.130E+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-task14888"
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
*****************************