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 ZrO SiN C H
POSCAR found : 6 types and 120 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 50 x 54 x 120...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.964998087092E+04 0.96500E+04 -0.39086E+05 4539 0.128E+03
DAV: 2 0.134573192539E+04 -0.83042E+04 -0.80144E+04 4905 0.415E+02
DAV: 3 0.357348645015E+03 -0.98838E+03 -0.96567E+03 5478 0.136E+02
DAV: 4 0.270940584431E+03 -0.86408E+02 -0.86042E+02 6603 0.348E+01
DAV: 5 0.263147199677E+03 -0.77934E+01 -0.77901E+01 6045 0.799E+00 0.129E+03
DAV: 6 0.316312265239E+03 0.53165E+02 -0.29088E+03 5406 0.967E+01 0.328E+02
DAV: 7 0.691034297623E+02 -0.24721E+03 -0.44079E+03 5997 0.842E+01 0.190E+02
DAV: 8 0.397754758543E+03 0.32865E+03 -0.39221E+03 6033 0.739E+01 0.156E+02
DAV: 9 0.438182368250E+03 0.40428E+02 -0.24019E+03 5748 0.781E+01 0.152E+02
DAV: 10 0.458480265452E+03 0.20298E+02 -0.10334E+03 5442 0.412E+01 0.106E+02
DAV: 11 0.536902609942E+03 0.78422E+02 -0.41583E+02 5874 0.323E+01 0.859E+01
DAV: 12 0.539576452744E+03 0.26738E+01 -0.22793E+02 5253 0.199E+01 0.527E+01
DAV: 13 0.569191076015E+03 0.29615E+02 -0.11012E+02 5118 0.141E+01 0.367E+01
DAV: 14 0.573808198399E+03 0.46171E+01 -0.47066E+01 5406 0.859E+00 0.289E+01
DAV: 15 0.581572316957E+03 0.77641E+01 -0.34702E+01 5040 0.552E+00 0.295E+01
DAV: 16 0.579741358171E+03 -0.18310E+01 -0.49870E+01 5181 0.352E+00 0.242E+01
DAV: 17 0.583462476918E+03 0.37211E+01 -0.14152E+01 4821 0.283E+00 0.235E+01
DAV: 18 0.582542420742E+03 -0.92006E+00 -0.12897E+01 5181 0.382E+00 0.305E+01
DAV: 19 0.584238005753E+03 0.16956E+01 -0.10273E+01 4740 0.186E+00 0.222E+01
DAV: 20 0.584226108058E+03 -0.11898E-01 -0.81729E+00 4974 0.204E+00 0.212E+01
DAV: 21 0.584953144607E+03 0.72704E+00 -0.51706E+00 5109 0.202E+00 0.201E+01
DAV: 22 0.585850679232E+03 0.89753E+00 -0.64627E+00 5073 0.177E+00 0.149E+01
DAV: 23 0.586539195764E+03 0.68852E+00 -0.17412E+00 5208 0.127E+00 0.823E+00
DAV: 24 0.586415181091E+03 -0.12401E+00 -0.37719E+00 5028 0.590E-01 0.133E+01
DAV: 25 0.586543243158E+03 0.12806E+00 -0.31427E+00 5298 0.410E-01 0.101E+01
DAV: 26 0.586634319449E+03 0.91076E-01 -0.10436E+00 5037 0.546E-01 0.375E+00
-----------------------------------------------------------------------------
| |
| 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 = 16 2 18 |
| |
| ----> 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-task27484"
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
*****************************