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 0.141336823119E+04 0.14134E+04 -0.38417E+04 1408 0.923E+02
DAV: 2 0.782286820507E+03 -0.63108E+03 -0.60904E+03 1960 0.178E+02
DAV: 3 0.632715287133E+03 -0.14957E+03 -0.14083E+03 2344 0.701E+01
DAV: 4 0.608809919301E+03 -0.23905E+02 -0.23266E+02 2272 0.299E+01
DAV: 5 0.607627634412E+03 -0.11823E+01 -0.11661E+01 2000 0.693E+00 0.120E+03
DAV: 6 0.575828835837E+03 -0.31799E+02 -0.21287E+03 2688 0.738E+01 0.421E+02
DAV: 7 0.653978400296E+03 0.78150E+02 -0.10646E+03 2464 0.483E+01 0.145E+02
DAV: 8 0.698226430070E+03 0.44248E+02 -0.42954E+02 2168 0.457E+01 0.286E+02
DAV: 9 0.673353235275E+03 -0.24873E+02 -0.14269E+02 2056 0.195E+01 0.357E+02
DAV: 10 0.655221942011E+03 -0.18131E+02 -0.16278E+02 2168 0.223E+01 0.151E+02
DAV: 11 0.670673031350E+03 0.15451E+02 -0.73885E+01 2184 0.122E+01 0.160E+02
DAV: 12 0.668888500581E+03 -0.17845E+01 -0.29625E+01 2128 0.941E+00 0.188E+02
DAV: 13 0.674552587024E+03 0.56641E+01 -0.26069E+01 1904 0.125E+01 0.187E+02
DAV: 14 0.674531150859E+03 -0.21436E-01 -0.61967E+01 2080 0.151E+01 0.182E+02
DAV: 15 0.680315351093E+03 0.57842E+01 -0.49603E+01 1752 0.117E+01 0.189E+02
DAV: 16 0.677802842999E+03 -0.25125E+01 -0.64366E+00 1744 0.484E+00 0.196E+02
DAV: 17 0.548477311442E+03 -0.12933E+03 -0.10257E+03 2192 0.976E+00 0.220E+02
DAV: 18 0.686818737930E+03 0.13834E+03 -0.30496E+03 1632 0.470E+01 0.204E+02
DAV: 19 0.683748616360E+03 -0.30701E+01 -0.16066E+01 1632 0.648E+00 0.208E+02
DAV: 20 0.679789652311E+03 -0.39590E+01 -0.96349E+00 1744 0.437E+00 0.202E+02
DAV: 21 0.679350363559E+03 -0.43929E+00 -0.22782E+00 2080 0.153E+00 0.199E+02
DAV: 22 0.686937581483E+03 0.75872E+01 -0.20772E+01 1528 0.786E+00 0.192E+02
DAV: 23 0.697938177717E+03 0.11001E+02 -0.14579E+01 1512 0.855E+00 0.185E+02
DAV: 24 0.708210845883E+03 0.10273E+02 -0.12573E+01 1792 0.794E+00 0.173E+02
DAV: 25 0.732395031322E+03 0.24184E+02 -0.39697E+01 1664 0.138E+01 0.157E+02
DAV: 26 0.736603072926E+03 0.42080E+01 -0.10898E+01 2096 0.601E+00 0.157E+02
DAV: 27 0.749887797570E+03 0.13285E+02 -0.91458E+01 1792 0.958E+00 0.150E+02
DAV: 28 0.742341979454E+03 -0.75458E+01 -0.46632E+01 2096 0.673E+00 0.157E+02
DAV: 29 -0.805019476562E+04 -0.87925E+04 -0.80154E+04 2248 0.891E+01 0.173E+02
DAV: 30 0.769217659341E+03 0.88194E+04 -0.33510E+03 1656 0.533E+01 0.149E+02
DAV: 31 0.750186235612E+03 -0.19031E+02 -0.16746E+02 1888 0.173E+01 0.154E+02
DAV: 32 0.741042010203E+03 -0.91442E+01 -0.65666E+01 1912 0.105E+01 0.161E+02
DAV: 33 0.739392137925E+03 -0.16499E+01 -0.16746E+01 1960 0.451E+00 0.162E+02
DAV: 34 0.739036473538E+03 -0.35566E+00 -0.45833E+00 2344 0.199E+00 0.159E+02
DAV: 35 0.741584031915E+03 0.25476E+01 -0.87426E+00 1880 0.461E+00 0.156E+02
DAV: 36 0.738078139493E+03 -0.35059E+01 -0.87801E+00 1832 0.490E+00 0.147E+02
DAV: 37 0.731699440597E+03 -0.63787E+01 -0.13742E+01 1816 0.698E+00 0.135E+02
DAV: 38 0.731448743459E+03 -0.25070E+00 -0.11622E+01 2088 0.534E+00 0.118E+02
DAV: 39 0.735716197698E+03 0.42675E+01 -0.27279E+00 1976 0.368E+00 0.102E+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-task14767"
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
*****************************