Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.133409080360E+04 0.13341E+04 -0.38527E+04 1416 0.923E+02
DAV: 2 0.654747982371E+03 -0.67934E+03 -0.65021E+03 2000 0.183E+02
DAV: 3 0.484230046536E+03 -0.17052E+03 -0.16688E+03 2504 0.785E+01
DAV: 4 0.465583333741E+03 -0.18647E+02 -0.18433E+02 2024 0.281E+01
DAV: 5 0.464880490393E+03 -0.70284E+00 -0.69728E+00 2008 0.662E+00 0.129E+03
DAV: 6 0.497660716285E+03 0.32780E+02 -0.11381E+03 2440 0.666E+01 0.386E+02
DAV: 7 0.505625143188E+03 0.79644E+01 -0.10540E+03 2432 0.507E+01 0.315E+02
DAV: 8 0.584214361783E+03 0.78589E+02 -0.38096E+02 2048 0.399E+01 0.325E+02
DAV: 9 0.573580051590E+03 -0.10634E+02 -0.10047E+02 2032 0.170E+01 0.296E+02
DAV: 10 0.573243529708E+03 -0.33652E+00 -0.78504E+00 2232 0.500E+00 0.300E+02
DAV: 11 0.573330661618E+03 0.87132E-01 -0.57102E+00 2000 0.357E+00 0.309E+02
DAV: 12 0.573138019837E+03 -0.19264E+00 -0.63989E-01 1864 0.165E+00 0.308E+02
DAV: 13 0.572923261731E+03 -0.21476E+00 -0.39026E-01 2056 0.102E+00 0.296E+02
DAV: 14 0.572709956708E+03 -0.21331E+00 -0.31351E-01 2088 0.104E+00 0.308E+02
DAV: 15 0.571203673683E+03 -0.15063E+01 -0.37941E+00 2032 0.318E+00 0.340E+02
DAV: 16 0.571405151692E+03 0.20148E+00 -0.47576E-01 1680 0.156E+00 0.344E+02
DAV: 17 0.572664530257E+03 0.12594E+01 -0.16690E+00 2048 0.179E+00 0.327E+02
DAV: 18 0.572634670289E+03 -0.29860E-01 -0.17438E+00 1920 0.224E+00 0.296E+02
DAV: 19 0.573944687139E+03 0.13100E+01 -0.76219E+00 1968 0.545E+00 0.236E+02
DAV: 20 0.574027972767E+03 0.83286E-01 -0.28848E+00 2320 0.351E+00 0.202E+02
DAV: 21 0.574100032351E+03 0.72060E-01 -0.18988E-01 1824 0.103E+00 0.206E+02
DAV: 22 0.574074090818E+03 -0.25942E-01 -0.20300E-02 2456 0.290E-01 0.203E+02
DAV: 23 0.569475558010E+03 -0.45985E+01 -0.76859E+01 1696 0.157E+01 0.203E+02
DAV: 24 0.572719565379E+03 0.32440E+01 -0.10995E+01 1744 0.725E+00 0.182E+02
DAV: 25 0.575187251418E+03 0.24677E+01 -0.52387E+01 1984 0.105E+01 0.173E+02
DAV: 26 0.572228108432E+03 -0.29591E+01 -0.11251E+01 2200 0.625E+00 0.178E+02
DAV: 27 0.538851275488E+03 -0.33377E+02 -0.75632E+01 2040 0.156E+01 0.224E+02
DAV: 28 0.492258590443E+03 -0.46593E+02 -0.14244E+02 2008 0.250E+01 0.352E+02
DAV: 29 0.489848092869E+03 -0.24105E+01 -0.39553E+01 1992 0.134E+01 0.405E+02
DAV: 30 0.497351116583E+03 0.75030E+01 -0.42820E+01 1920 0.117E+01 0.425E+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-task14784"
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
*****************************