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
Using device 3 (rank 3, local rank 3, 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 0.117755454548E+04 0.11776E+04 -0.39475E+04 1440 0.925E+02
DAV: 2 0.418267641380E+03 -0.75929E+03 -0.72457E+03 1968 0.197E+02
DAV: 3 0.255128865645E+03 -0.16314E+03 -0.15622E+03 2520 0.763E+01
DAV: 4 0.239576120336E+03 -0.15553E+02 -0.15101E+02 2056 0.270E+01
DAV: 5 0.238836552170E+03 -0.73957E+00 -0.73238E+00 2088 0.640E+00 0.102E+03
DAV: 6 0.278601003656E+03 0.39764E+02 -0.10939E+03 2464 0.771E+01 0.831E+01
DAV: 7 0.301712638403E+03 0.23112E+02 -0.84528E+02 2096 0.578E+01 0.135E+02
DAV: 8 0.325973844374E+03 0.24261E+02 -0.24156E+02 1920 0.349E+01 0.187E+02
DAV: 9 0.323787637618E+03 -0.21862E+01 -0.27926E+01 2048 0.113E+01 0.167E+02
DAV: 10 0.322563589331E+03 -0.12240E+01 -0.15112E+00 2144 0.302E+00 0.189E+02
DAV: 11 0.337947534702E+03 0.15384E+02 -0.14553E+01 1984 0.837E+00 0.157E+02
DAV: 12 0.326391411980E+03 -0.11556E+02 -0.66181E+01 1864 0.167E+01 0.977E+01
DAV: 13 0.340190069497E+03 0.13799E+02 -0.10208E+01 1768 0.623E+00 0.953E+01
DAV: 14 0.340775421097E+03 0.58535E+00 -0.13226E+00 2200 0.213E+00 0.844E+01
DAV: 15 0.344239156061E+03 0.34637E+01 -0.17801E+01 1536 0.663E+00 0.776E+01
DAV: 16 0.346800822165E+03 0.25617E+01 -0.15518E+01 1624 0.684E+00 0.866E+01
DAV: 17 0.347348324296E+03 0.54750E+00 -0.84413E+00 2000 0.415E+00 0.826E+01
DAV: 18 0.356895817316E+03 0.95475E+01 -0.12923E+01 1536 0.706E+00 0.943E+01
DAV: 19 0.358403448257E+03 0.15076E+01 -0.16433E+00 2248 0.273E+00 0.105E+02
DAV: 20 0.358555766950E+03 0.15232E+00 -0.81577E-01 1688 0.189E+00 0.110E+02
DAV: 21 -0.226004077925E+03 -0.58456E+03 -0.47847E+03 2240 0.429E+01 0.802E+03
DAV: 22 -0.411914974645E+04 -0.38931E+04 -0.19327E+04 1896 0.266E+02 0.137E+04
DAV: 23 0.391350995513E+03 0.45105E+04 -0.59053E+04 1944 0.150E+02 0.147E+02
DAV: 24 0.374834177589E+03 -0.16517E+02 -0.19731E+01 1704 0.103E+01 0.177E+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-task12663"
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
*****************************