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
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 0.161504385512E+04 0.16150E+04 -0.38380E+04 1408 0.922E+02
DAV: 2 0.965295259572E+03 -0.64975E+03 -0.62582E+03 1912 0.182E+02
DAV: 3 0.808909887609E+03 -0.15639E+03 -0.13652E+03 2248 0.702E+01
DAV: 4 0.776875222296E+03 -0.32035E+02 -0.31458E+02 2200 0.318E+01
DAV: 5 0.775647165396E+03 -0.12281E+01 -0.12198E+01 1928 0.696E+00 0.128E+03
DAV: 6 0.735808870550E+03 -0.39838E+02 -0.21022E+03 2128 0.616E+01 0.513E+02
DAV: 7 0.850052311683E+03 0.11424E+03 -0.48788E+02 2160 0.418E+01 0.232E+02
DAV: 8 0.861053972522E+03 0.11002E+02 -0.15890E+02 2008 0.250E+01 0.359E+02
DAV: 9 0.856181854373E+03 -0.48721E+01 -0.25690E+01 1944 0.935E+00 0.388E+02
DAV: 10 0.859701966362E+03 0.35201E+01 -0.46903E+01 2056 0.100E+01 0.347E+02
DAV: 11 0.858302879734E+03 -0.13991E+01 -0.32170E+01 1976 0.122E+01 0.444E+02
DAV: 12 0.821520352798E+03 -0.36783E+02 -0.15182E+02 2040 0.199E+01 0.351E+02
DAV: 13 0.817787050520E+03 -0.37333E+01 -0.27529E+01 1912 0.878E+00 0.395E+02
DAV: 14 0.832357486332E+03 0.14570E+02 -0.34110E+01 1936 0.133E+01 0.374E+02
DAV: 15 0.849629544406E+03 0.17272E+02 -0.13513E+02 1904 0.167E+01 0.250E+02
DAV: 16 0.810092847616E+03 -0.39537E+02 -0.14330E+02 2056 0.315E+01 0.109E+03
DAV: 17 0.828004209018E+03 0.17911E+02 -0.55361E+01 1968 0.134E+01 0.771E+02
DAV: 18 0.841265643652E+03 0.13261E+02 -0.17247E+01 1984 0.766E+00 0.747E+02
DAV: 19 0.845812382849E+03 0.45467E+01 -0.43356E+00 2128 0.381E+00 0.715E+02
DAV: 20 0.851850836824E+03 0.60385E+01 -0.19092E+00 1896 0.229E+00 0.557E+02
DAV: 21 0.850141686581E+03 -0.17092E+01 -0.49463E-01 1904 0.125E+00 0.591E+02
DAV: 22 0.850403186928E+03 0.26150E+00 -0.53669E+00 1912 0.449E+00 0.652E+02
DAV: 23 0.851364462009E+03 0.96128E+00 -0.25948E+00 1680 0.300E+00 0.627E+02
DAV: 24 0.853390301195E+03 0.20258E+01 -0.10397E+00 1808 0.186E+00 0.526E+02
DAV: 25 0.853657033644E+03 0.26673E+00 -0.93397E-02 2096 0.653E-01 0.504E+02
DAV: 26 0.862716947443E+03 0.90599E+01 -0.62360E+00 1656 0.406E+00 0.307E+02
DAV: 27 0.864340242685E+03 0.16233E+01 -0.16492E+00 1768 0.257E+00 0.268E+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-task13713"
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
*****************************