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
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 0.123268170381E+04 0.12327E+04 -0.38318E+04 2816 0.926E+02
DAV: 2 0.645127900320E+03 -0.58755E+03 -0.56574E+03 3768 0.173E+02
DAV: 3 0.526934968599E+03 -0.11819E+03 -0.11052E+03 4704 0.634E+01
DAV: 4 0.504194742641E+03 -0.22740E+02 -0.21299E+02 4704 0.258E+01
DAV: 5 0.502152690699E+03 -0.20421E+01 -0.19947E+01 3904 0.741E+00 0.127E+03
DAV: 6 0.476808714448E+03 -0.25344E+02 -0.14113E+03 4496 0.704E+01 0.339E+02
DAV: 7 0.527873515508E+03 0.51065E+02 -0.66250E+02 4528 0.427E+01 0.199E+02
DAV: 8 0.523930825106E+03 -0.39427E+01 -0.95496E+02 4616 0.522E+01 0.263E+02
DAV: 9 0.514581696234E+03 -0.93491E+01 -0.22595E+02 3920 0.281E+01 0.253E+02
DAV: 10 0.503746813668E+03 -0.10835E+02 -0.17939E+01 4392 0.888E+00 0.306E+02
DAV: 11 0.559580928644E+03 0.55834E+02 -0.10184E+02 4216 0.211E+01 0.311E+02
DAV: 12 0.551005956780E+03 -0.85750E+01 -0.25641E+02 3976 0.184E+01 0.333E+02
DAV: 13 0.537210250586E+03 -0.13796E+02 -0.12945E+02 4224 0.228E+01 0.302E+02
DAV: 14 0.544537734983E+03 0.73275E+01 -0.12620E+02 4152 0.233E+01 0.343E+02
DAV: 15 0.541596446188E+03 -0.29413E+01 -0.38241E+01 4120 0.114E+01 0.344E+02
DAV: 16 0.529835819886E+03 -0.11761E+02 -0.15519E+01 4088 0.987E+00 0.356E+02
DAV: 17 0.537809934463E+03 0.79741E+01 -0.48531E+00 3792 0.493E+00 0.358E+02
DAV: 18 0.535091544095E+03 -0.27184E+01 -0.28679E+00 4256 0.410E+00 0.412E+02
DAV: 19 0.549425366691E+03 0.14334E+02 -0.27430E+01 4016 0.122E+01 0.264E+02
DAV: 20 0.552969839827E+03 0.35445E+01 -0.20666E+01 3576 0.878E+00 0.175E+02
DAV: 21 0.552866657055E+03 -0.10318E+00 -0.47334E+00 3912 0.457E+00 0.167E+02
DAV: 22 0.551258891160E+03 -0.16078E+01 -0.32663E+00 3552 0.399E+00 0.193E+02
DAV: 23 0.553002009200E+03 0.17431E+01 -0.17065E+00 3264 0.315E+00 0.191E+02
DAV: 24 0.545848032378E+03 -0.71540E+01 -0.10725E+01 3456 0.655E+00 0.214E+02
DAV: 25 0.545304756038E+03 -0.54328E+00 -0.10839E+01 3616 0.636E+00 0.204E+02
DAV: 26 0.548930614076E+03 0.36259E+01 -0.84535E+00 4008 0.484E+00 0.152E+02
DAV: 27 0.554431900836E+03 0.55013E+01 -0.95913E+00 3896 0.499E+00 0.123E+02
DAV: 28 0.552194956744E+03 -0.22369E+01 -0.14577E+00 3600 0.240E+00 0.131E+02
DAV: 29 0.554253864433E+03 0.20589E+01 -0.69883E-01 4096 0.145E+00 0.126E+02
DAV: 30 0.555131909422E+03 0.87804E+00 -0.25383E-01 4464 0.930E-01 0.128E+02
DAV: 31 0.553003442606E+03 -0.21285E+01 -0.51854E-01 3712 0.111E+00 0.132E+02
DAV: 32 0.554026200001E+03 0.10228E+01 -0.10503E+00 3600 0.183E+00 0.127E+02
DAV: 33 0.556134596200E+03 0.21084E+01 -0.55641E-01 3560 0.148E+00 0.124E+02
DAV: 34 0.558449799460E+03 0.23152E+01 -0.23493E+00 3784 0.329E+00 0.124E+02
DAV: 35 0.560517112090E+03 0.20673E+01 -0.31930E+00 3968 0.374E+00 0.937E+01
DAV: 36 0.558396075262E+03 -0.21210E+01 -0.24397E+00 3832 0.284E+00 0.741E+01
DAV: 37 0.559270652662E+03 0.87458E+00 -0.28031E+00 3928 0.283E+00 0.773E+01
DAV: 38 0.559771120109E+03 0.50047E+00 -0.23473E-01 3952 0.101E+00 0.738E+01
DAV: 39 0.561304082365E+03 0.15330E+01 -0.29439E-01 3792 0.115E+00 0.725E+01
DAV: 40 0.560834883436E+03 -0.46920E+00 -0.16965E-01 3648 0.983E-01 0.682E+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-task16511"
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
*****************************