Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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
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 O SiC H N
POSCAR found : 5 types and 23 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 50 x 54...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.395887458778E+03 0.39589E+03 -0.13839E+04 1383 0.699E+02
DAV: 2 0.679192003735E+02 -0.32797E+03 -0.31681E+03 1908 0.174E+02
DAV: 3 -0.212972533582E+02 -0.89216E+02 -0.87120E+02 1794 0.936E+01
DAV: 4 -0.264570768965E+02 -0.51598E+01 -0.49818E+01 1614 0.237E+01
DAV: 5 -0.266063975030E+02 -0.14932E+00 -0.14861E+00 1695 0.399E+00 0.354E+02
DAV: 6 -0.232285940566E+02 0.33778E+01 -0.43971E+02 1662 0.497E+01 0.328E+01
DAV: 7 -0.137795253970E+02 0.94491E+01 -0.21469E+02 1413 0.512E+01 0.670E+01
DAV: 8 0.320669141454E+01 0.16986E+02 -0.20056E+01 1686 0.231E+01 0.333E+01
DAV: 9 0.247600085596E+01 -0.73069E+00 -0.69455E+00 1458 0.911E+00 0.300E+01
DAV: 10 0.268940742134E+01 0.21341E+00 -0.17852E+00 1650 0.186E+00 0.351E+01
DAV: 11 0.254625732726E+01 -0.14315E+00 -0.11239E+00 1380 0.129E+00 0.365E+01
DAV: 12 0.273717233153E+01 0.19092E+00 -0.11068E-01 1317 0.110E+00 0.369E+01
DAV: 13 0.274374085794E+01 0.65685E-02 -0.11039E-02 1668 0.350E-01 0.371E+01
DAV: 14 0.275757734139E+01 0.13836E-01 -0.17625E+00 1323 0.124E+00 0.384E+01
DAV: 15 0.231818993082E+01 -0.43939E+00 -0.66644E+00 1392 0.293E+00 0.402E+01
DAV: 16 0.243393130363E+01 0.11574E+00 -0.18867E-01 1284 0.139E+00 0.390E+01
DAV: 17 0.227599743974E+01 -0.15793E+00 -0.33802E-02 1569 0.466E-01 0.393E+01
DAV: 18 0.196931354096E+01 -0.30668E+00 -0.50264E+00 1398 0.324E+00 0.417E+01
DAV: 19 0.819144073352E+01 0.62221E+01 -0.44284E+01 1830 0.186E+01 0.557E+01
DAV: 20 0.940973936436E+01 0.12183E+01 -0.13362E+00 1668 0.438E+00 0.558E+01
DAV: 21 0.792032562861E+01 -0.14894E+01 -0.36263E-01 1650 0.217E+00 0.551E+01
DAV: 22 0.128961787662E+02 0.49759E+01 -0.54864E+00 1332 0.839E+00 0.576E+01
DAV: 23 0.140127872235E+02 0.11166E+01 -0.77759E+00 1377 0.990E+00 0.560E+01
DAV: 24 0.229091374955E+02 0.88964E+01 -0.11401E+01 1578 0.118E+01 0.527E+01
DAV: 25 0.581383242021E+02 0.35229E+02 -0.67445E+01 1533 0.274E+01 0.467E+01
DAV: 26 0.896096176190E+02 0.31471E+02 -0.91731E+01 1512 0.452E+01 0.578E+01
DAV: 27 0.840992387615E+02 -0.55104E+01 -0.12589E+01 1413 0.124E+01 0.538E+01
DAV: 28 0.166804495522E+03 0.82705E+02 -0.32954E+02 1512 0.990E+01 0.717E+01
DAV: 29 0.905567079237E+02 -0.76248E+02 -0.64606E+01 1611 0.139E+01 0.636E+01
DAV: 30 0.195030163070E+03 0.10447E+03 -0.38949E+03 1386 0.481E+02 0.655E+01
DAV: 31 0.705962728605E+02 -0.12443E+03 -0.13832E+02 1656 0.327E+01 0.680E+01
DAV: 32 -0.262102413721E+04 -0.26916E+04 -0.21075E+04 1686 0.433E+02 0.980E+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 = 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-task289859"
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
*****************************