Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, 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 0.879414477879E+03 0.87941E+03 -0.38428E+04 1408 0.923E+02
DAV: 2 0.263637598565E+03 -0.61578E+03 -0.59380E+03 1872 0.175E+02
DAV: 3 0.157661378226E+03 -0.10598E+03 -0.10205E+03 2216 0.645E+01
DAV: 4 0.147989672868E+03 -0.96717E+01 -0.95075E+01 2208 0.205E+01
DAV: 5 0.147658240731E+03 -0.33143E+00 -0.32578E+00 2160 0.363E+00 0.745E+02
DAV: 6 0.165456708676E+03 0.17798E+02 -0.50801E+02 2280 0.456E+01 0.101E+02
DAV: 7 0.105452528553E+03 -0.60004E+02 -0.11397E+03 2432 0.672E+01 0.888E+01
DAV: 8 0.194200232512E+03 0.88748E+02 -0.29428E+02 2096 0.416E+01 0.187E+02
DAV: 9 0.197606210701E+03 0.34060E+01 -0.10195E+02 1968 0.198E+01 0.133E+02
DAV: 10 0.197490102144E+03 -0.11611E+00 -0.21334E+01 1968 0.870E+00 0.808E+01
DAV: 11 0.197169008018E+03 -0.32109E+00 -0.25621E+01 2176 0.675E+00 0.886E+01
DAV: 12 0.198985174721E+03 0.18162E+01 -0.39850E+00 1784 0.349E+00 0.924E+01
DAV: 13 0.199131781376E+03 0.14661E+00 -0.41609E-01 2016 0.131E+00 0.993E+01
DAV: 14 0.198950018076E+03 -0.18176E+00 -0.42199E-02 2040 0.485E-01 0.102E+02
DAV: 15 0.198686702276E+03 -0.26332E+00 -0.89156E-02 1944 0.582E-01 0.988E+01
DAV: 16 0.198105649136E+03 -0.58105E+00 -0.70917E+00 1992 0.435E+00 0.748E+01
DAV: 17 0.197958060068E+03 -0.14759E+00 -0.99092E+00 2176 0.603E+00 0.742E+01
DAV: 18 0.198584623920E+03 0.62656E+00 -0.20392E+00 1768 0.269E+00 0.727E+01
DAV: 19 0.198786043031E+03 0.20142E+00 -0.24233E-01 1896 0.104E+00 0.642E+01
DAV: 20 0.199161522599E+03 0.37548E+00 -0.66251E-01 2104 0.107E+00 0.610E+01
DAV: 21 0.199166402992E+03 0.48804E-02 -0.37537E-02 1824 0.467E-01 0.575E+01
DAV: 22 0.199154889982E+03 -0.11513E-01 -0.10606E-02 2184 0.166E-01 0.572E+01
DAV: 23 0.199129804261E+03 -0.25086E-01 -0.95322E-03 2024 0.146E-01 0.558E+01
DAV: 24 0.198997341641E+03 -0.13246E+00 -0.26094E-01 1728 0.598E-01 0.510E+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-task14330"
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
*****************************