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 0.112448869639E+04 0.11245E+04 -0.39086E+04 1408 0.923E+02
DAV: 2 0.406379884631E+03 -0.71811E+03 -0.68808E+03 1936 0.187E+02
DAV: 3 0.224833586491E+03 -0.18155E+03 -0.17655E+03 2600 0.798E+01
DAV: 4 0.206811627424E+03 -0.18022E+02 -0.17489E+02 2176 0.260E+01
DAV: 5 0.205532721702E+03 -0.12789E+01 -0.12162E+01 2296 0.672E+00 0.113E+03
DAV: 6 0.212617055395E+03 0.70843E+01 -0.17495E+03 2288 0.812E+01 0.179E+02
DAV: 7 0.165678921700E+03 -0.46938E+02 -0.24222E+03 2544 0.863E+01 0.255E+02
DAV: 8 0.307241339706E+03 0.14156E+03 -0.47409E+02 1960 0.475E+01 0.281E+02
DAV: 9 0.322917008174E+03 0.15676E+02 -0.18260E+02 1832 0.233E+01 0.175E+02
DAV: 10 0.319946735118E+03 -0.29703E+01 -0.54446E+01 1928 0.143E+01 0.165E+02
DAV: 11 0.319765443223E+03 -0.18129E+00 -0.47005E+00 1872 0.463E+00 0.164E+02
DAV: 12 0.317200119939E+03 -0.25653E+01 -0.22854E+00 1952 0.312E+00 0.181E+02
DAV: 13 0.318700752962E+03 0.15006E+01 -0.60616E+00 2152 0.446E+00 0.161E+02
DAV: 14 0.303042958428E+03 -0.15658E+02 -0.36683E+01 2128 0.116E+01 0.218E+02
DAV: 15 0.312842328966E+03 0.97994E+01 -0.39304E+01 1976 0.136E+01 0.232E+02
DAV: 16 0.311706989664E+03 -0.11353E+01 -0.38037E+01 1984 0.859E+00 0.187E+02
DAV: 17 0.306775466476E+03 -0.49315E+01 -0.13675E+01 1984 0.107E+01 0.253E+02
DAV: 18 0.312006775531E+03 0.52313E+01 -0.11379E+01 1760 0.520E+00 0.260E+02
DAV: 19 0.317497927893E+03 0.54912E+01 -0.11530E+01 2224 0.804E+00 0.219E+02
DAV: 20 0.324666105990E+03 0.71682E+01 -0.69265E+00 2016 0.527E+00 0.158E+02
DAV: 21 0.324747177342E+03 0.81071E-01 -0.42976E+00 1960 0.259E+00 0.163E+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-task14221"
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
*****************************