Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
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
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 0.105496107778E+04 0.10550E+04 -0.38685E+04 1408 0.922E+02
DAV: 2 0.405698856501E+03 -0.64926E+03 -0.62485E+03 1872 0.180E+02
DAV: 3 0.277321750479E+03 -0.12838E+03 -0.12058E+03 2280 0.711E+01
DAV: 4 0.261697204808E+03 -0.15625E+02 -0.15307E+02 2256 0.231E+01
DAV: 5 0.260882262294E+03 -0.81494E+00 -0.80996E+00 2160 0.532E+00 0.866E+02
DAV: 6 0.262760155100E+03 0.18779E+01 -0.12093E+03 2416 0.540E+01 0.245E+02
DAV: 7 0.281864163037E+03 0.19104E+02 -0.85675E+02 2408 0.583E+01 0.169E+02
DAV: 8 0.334889009881E+03 0.53025E+02 -0.40561E+02 2312 0.422E+01 0.208E+02
DAV: 9 0.330262252739E+03 -0.46268E+01 -0.10722E+02 2104 0.184E+01 0.251E+02
DAV: 10 0.331693156920E+03 0.14309E+01 -0.26985E+01 2064 0.861E+00 0.161E+02
DAV: 11 0.325154708609E+03 -0.65384E+01 -0.37324E+01 2072 0.927E+00 0.165E+02
DAV: 12 0.323122881225E+03 -0.20318E+01 -0.77015E+00 1920 0.417E+00 0.161E+02
DAV: 13 0.325343729601E+03 0.22208E+01 -0.15754E+01 1872 0.711E+00 0.164E+02
DAV: 14 0.322084229440E+03 -0.32595E+01 -0.67282E+01 2016 0.127E+01 0.156E+02
DAV: 15 0.317834159525E+03 -0.42501E+01 -0.33691E+01 2144 0.979E+00 0.107E+02
DAV: 16 0.313973390078E+03 -0.38608E+01 -0.25889E+01 2032 0.861E+00 0.114E+02
DAV: 17 0.317003386422E+03 0.30300E+01 -0.92823E+00 1920 0.522E+00 0.119E+02
DAV: 18 0.322892452501E+03 0.58891E+01 -0.62117E+00 1912 0.460E+00 0.100E+02
DAV: 19 0.325696629513E+03 0.28042E+01 -0.18571E+00 1984 0.266E+00 0.896E+01
DAV: 20 0.325537237159E+03 -0.15939E+00 -0.16308E-01 2024 0.881E-01 0.884E+01
DAV: 21 0.325647167132E+03 0.10993E+00 -0.13559E-02 2416 0.237E-01 0.882E+01
DAV: 22 0.325610560360E+03 -0.36607E-01 -0.20608E-03 2016 0.102E-01 0.882E+01
DAV: 23 0.328878872250E+03 0.32683E+01 -0.29545E+00 1832 0.278E+00 0.870E+01
DAV: 24 0.332373586739E+03 0.34947E+01 -0.92088E+00 1928 0.567E+00 0.916E+01
DAV: 25 0.336535486912E+03 0.41619E+01 -0.28627E+01 2040 0.820E+00 0.103E+02
DAV: 26 0.336990845511E+03 0.45536E+00 -0.36837E+00 1992 0.350E+00 0.111E+02
DAV: 27 0.336368694253E+03 -0.62215E+00 -0.23425E+00 1928 0.256E+00 0.107E+02
DAV: 28 0.336011869284E+03 -0.35682E+00 -0.54329E-01 1992 0.112E+00 0.104E+02
DAV: 29 0.335481566692E+03 -0.53030E+00 -0.59718E-01 1912 0.106E+00 0.103E+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-task14399"
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
*****************************