Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 ClH N
POSCAR found : 5 types and 75 ions
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 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.274378256372E+04 0.27438E+04 -0.10245E+05 3051 0.103E+03
DAV: 2 0.773391676354E+03 -0.19704E+04 -0.18990E+04 4149 0.247E+02
DAV: 3 0.420783444339E+03 -0.35261E+03 -0.33241E+03 3960 0.105E+02
DAV: 4 0.394235217428E+03 -0.26548E+02 -0.25851E+02 4635 0.271E+01
DAV: 5 0.393452035141E+03 -0.78318E+00 -0.77821E+00 4266 0.471E+00 0.200E+03
DAV: 6 0.411979064502E+03 0.18527E+02 -0.67211E+02 4050 0.556E+01 0.895E+02
DAV: 7 -0.236166581567E+03 -0.64815E+03 -0.41341E+03 4950 0.914E+01 0.262E+02
DAV: 8 0.331489614331E+02 0.26932E+03 -0.87688E+03 5067 0.126E+02 0.953E+02
DAV: 9 0.468421995275E+02 0.13693E+02 -0.13130E+03 3681 0.601E+01 0.966E+02
DAV: 10 0.111171956070E+02 -0.35725E+02 -0.12638E+02 4095 0.234E+01 0.915E+02
DAV: 11 0.562963729034E+02 0.45179E+02 -0.55773E+01 3816 0.116E+01 0.938E+02
DAV: 12 0.835211207800E+02 0.27225E+02 -0.10049E+01 4014 0.492E+00 0.895E+02
DAV: 13 0.256912244045E+03 0.17339E+03 -0.19372E+02 3843 0.920E+00 0.780E+02
DAV: 14 0.259532312023E+03 0.26201E+01 -0.58909E+01 3861 0.655E+00 0.744E+02
DAV: 15 0.259549142471E+03 0.16830E-01 -0.15308E+01 4167 0.238E+00 0.718E+02
DAV: 16 0.385969621301E+03 0.12642E+03 -0.22573E+02 4140 0.247E+01 0.254E+02
DAV: 17 0.445579570636E+03 0.59610E+02 -0.22843E+02 4401 0.234E+01 0.143E+02
DAV: 18 0.468464105768E+03 0.22885E+02 -0.15178E+02 4221 0.260E+01 0.107E+02
DAV: 19 0.428103609216E+03 -0.40360E+02 -0.22284E+02 4149 0.189E+01 0.108E+02
DAV: 20 0.407507654634E+03 -0.20596E+02 -0.74462E+01 3942 0.150E+01 0.993E+01
DAV: 21 0.384089080809E+03 -0.23419E+02 -0.78709E+01 4032 0.167E+01 0.192E+02
DAV: 22 0.405954931321E+03 0.21866E+02 -0.43827E+01 3942 0.125E+01 0.229E+02
DAV: 23 0.418740547608E+03 0.12786E+02 -0.24006E+01 3870 0.630E+00 0.217E+02
DAV: 24 0.419874621822E+03 0.11341E+01 -0.16632E+00 3573 0.217E+00 0.212E+02
DAV: 25 0.421966866015E+03 0.20922E+01 -0.99642E-01 4149 0.107E+00 0.205E+02
DAV: 26 0.420815124356E+03 -0.11517E+01 -0.30989E-01 3636 0.656E-01 0.207E+02
DAV: 27 0.421808357713E+03 0.99323E+00 -0.14671E-01 3951 0.929E-01 0.203E+02
DAV: 28 0.429179600890E+03 0.73712E+01 -0.41241E+00 4050 0.273E+00 0.184E+02
DAV: 29 0.429876678849E+03 0.69708E+00 -0.41260E+00 3609 0.190E+00 0.171E+02
DAV: 30 0.426076502419E+03 -0.38002E+01 -0.76806E-01 3537 0.124E+00 0.173E+02
DAV: 31 0.426893855558E+03 0.81735E+00 -0.12277E+00 3681 0.172E+00 0.171E+02
DAV: 32 0.430689568312E+03 0.37957E+01 -0.16157E+00 3861 0.182E+00 0.161E+02
DAV: 33 0.427512174624E+03 -0.31774E+01 -0.50488E-01 3258 0.123E+00 0.165E+02
DAV: 34 0.434652986658E+03 0.71408E+01 -0.64786E+00 3438 0.342E+00 0.159E+02
DAV: 35 0.468571576512E+03 0.33919E+02 -0.58207E+01 3303 0.103E+01 0.127E+02
DAV: 36 0.492471917166E+03 0.23900E+02 -0.25420E+01 3348 0.803E+00 0.967E+01
DAV: 37 0.493293506370E+03 0.82159E+00 -0.41796E+00 3825 0.373E+00 0.909E+01
DAV: 38 0.513851750388E+03 0.20558E+02 -0.12034E+01 3429 0.655E+00 0.805E+01
DAV: 39 0.513201531409E+03 -0.65022E+00 -0.15549E+00 3825 0.229E+00 0.868E+01
DAV: 40 0.511178723737E+03 -0.20228E+01 -0.98400E-01 3753 0.195E+00 0.864E+01
DAV: 41 0.509193038202E+03 -0.19857E+01 -0.85176E-01 3519 0.134E+00 0.894E+01
DAV: 42 0.503744753704E+03 -0.54483E+01 -0.37101E+00 3465 0.321E+00 0.883E+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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task48285"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************