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 0.389673977336E+03 0.38967E+03 -0.13831E+04 1383 0.699E+02
DAV: 2 0.598205059919E+02 -0.32985E+03 -0.31852E+03 1923 0.174E+02
DAV: 3 -0.281085262398E+02 -0.87929E+02 -0.85587E+02 1758 0.932E+01
DAV: 4 -0.339682788613E+02 -0.58598E+01 -0.56774E+01 1623 0.249E+01
DAV: 5 -0.341352922304E+02 -0.16701E+00 -0.16628E+00 1632 0.402E+00 0.271E+02
DAV: 6 -0.280414626504E+02 0.60938E+01 -0.38240E+02 1656 0.500E+01 0.318E+01
DAV: 7 -0.211503101562E+02 0.68912E+01 -0.19451E+02 1485 0.493E+01 0.567E+01
DAV: 8 -0.448646291478E+01 0.16664E+02 -0.25124E+01 1587 0.224E+01 0.247E+01
DAV: 9 -0.467881425965E+01 -0.19235E+00 -0.81917E+00 1467 0.997E+00 0.233E+01
DAV: 10 -0.478793612094E+01 -0.10912E+00 -0.10667E+00 1740 0.193E+00 0.264E+01
DAV: 11 -0.482239460359E+01 -0.34458E-01 -0.15616E-02 1488 0.597E-01 0.263E+01
DAV: 12 -0.478631864558E+01 0.36076E-01 -0.21218E-01 1338 0.927E-01 0.275E+01
DAV: 13 -0.511099426261E+01 -0.32468E+00 -0.21784E+01 1548 0.494E+00 0.326E+01
DAV: 14 -0.534940822708E+01 -0.23841E+00 -0.12184E+01 1350 0.568E+00 0.339E+01
DAV: 15 0.108955880602E+02 0.16245E+02 -0.56881E+01 1482 0.195E+01 0.348E+01
DAV: 16 0.899992389854E+02 0.79104E+02 -0.58935E+01 1344 0.295E+01 0.552E+01
DAV: 17 0.897097172654E+02 -0.28952E+00 -0.31012E+00 1614 0.544E+00 0.520E+01
DAV: 18 0.765142666962E+02 -0.13195E+02 -0.20759E+00 1389 0.554E+00 0.502E+01
DAV: 19 0.385916068260E+02 -0.37923E+02 -0.65466E+00 1401 0.109E+01 0.392E+01
DAV: 20 0.679437482492E+02 0.29352E+02 -0.15830E+01 1341 0.173E+01 0.489E+01
DAV: 21 0.178448411247E+02 -0.50099E+02 -0.51617E+01 1596 0.190E+01 0.433E+01
DAV: 22 0.214865918173E+02 0.36418E+01 -0.57045E+00 1653 0.762E+00 0.428E+01
DAV: 23 0.370197312910E+02 0.15533E+02 -0.23949E+01 1494 0.137E+01 0.461E+01
DAV: 24 0.421712723320E+02 0.51515E+01 -0.46646E+00 1710 0.731E+00 0.423E+01
DAV: 25 0.435290119636E+02 0.13577E+01 -0.73055E+00 1731 0.723E+00 0.391E+01
DAV: 26 0.360961100929E+02 -0.74329E+01 -0.21042E+00 1785 0.526E+00 0.341E+01
DAV: 27 0.191344270672E+02 -0.16962E+02 -0.65772E+00 1581 0.874E+00 0.298E+01
DAV: 28 0.167427731998E+02 -0.23917E+01 -0.54731E-01 1785 0.248E+00 0.309E+01
DAV: 29 0.151997571816E+02 -0.15430E+01 -0.15746E-01 1521 0.137E+00 0.305E+01
DAV: 30 0.139033102171E+02 -0.12964E+01 -0.20511E-01 1671 0.155E+00 0.305E+01
DAV: 31 0.150946011678E+02 0.11913E+01 -0.10863E+00 1611 0.354E+00 0.311E+01
DAV: 32 0.110374245113E+02 -0.40572E+01 -0.14680E+00 1659 0.398E+00 0.322E+01
DAV: 33 0.944975423469E+01 -0.15877E+01 -0.45197E-01 1716 0.239E+00 0.336E+01
DAV: 34 0.922881710164E+01 -0.22094E+00 -0.23843E-01 1554 0.191E+00 0.325E+01
DAV: 35 0.860518723222E+01 -0.62363E+00 -0.10280E-01 1728 0.117E+00 0.317E+01
DAV: 36 0.855792407266E+01 -0.47263E-01 -0.32233E-01 1488 0.216E+00 0.301E+01
DAV: 37 0.860583500379E+01 0.47911E-01 -0.10292E-01 1323 0.132E+00 0.307E+01
DAV: 38 0.768742976036E+01 -0.91841E+00 -0.67070E-01 1341 0.282E+00 0.285E+01
DAV: 39 0.725863459614E+01 -0.42880E+00 -0.48905E-01 1617 0.242E+00 0.260E+01
DAV: 40 0.765962335678E+01 0.40099E+00 -0.18129E+00 1470 0.450E+00 0.207E+01
DAV: 41 0.797562916373E+01 0.31601E+00 -0.12518E-01 1749 0.131E+00 0.192E+01
DAV: 42 0.848015262508E+01 0.50452E+00 -0.98010E-01 1425 0.301E+00 0.219E+01
DAV: 43 0.798899422818E+01 -0.49116E+00 -0.47909E-02 1527 0.839E-01 0.216E+01
DAV: 44 0.770565222507E+01 -0.28334E+00 -0.52388E-02 1488 0.749E-01 0.205E+01
DAV: 45 0.759432694871E+01 -0.11133E+00 -0.34086E-02 1476 0.626E-01 0.199E+01
DAV: 46 0.525271454063E+01 -0.23416E+01 -0.50044E-01 1347 0.263E+00 0.173E+01
DAV: 47 0.470771475826E+01 -0.54500E+00 -0.11567E+00 1593 0.302E+00 0.128E+01
DAV: 48 0.450665684737E+01 -0.20106E+00 -0.40655E-02 1602 0.842E-01 0.121E+01
DAV: 49 0.454057802479E+01 0.33921E-01 -0.14973E-03 1659 0.155E-01 0.122E+01
DAV: 50 0.452501968412E+01 -0.15558E-01 -0.77874E-03 1329 0.266E-01 0.124E+01
DAV: 51 0.299765587891E+02 0.25452E+02 -0.86212E+01 1569 0.305E+01 0.470E+01
DAV: 52 0.266346365854E+02 -0.33419E+01 -0.54911E+00 1554 0.695E+00 0.504E+01
DAV: 53 0.264252182026E+02 -0.20942E+00 -0.39188E-01 1539 0.247E+00 0.537E+01
DAV: 54 0.242717879716E+02 -0.21534E+01 -0.53895E-01 1443 0.267E+00 0.509E+01
DAV: 55 0.231656774353E+02 -0.11061E+01 -0.34437E-01 1608 0.202E+00 0.506E+01
DAV: 56 0.158734200651E+02 -0.72923E+01 -0.26621E+01 1593 0.162E+01 0.649E+01
DAV: 57 0.156298763831E+02 -0.24354E+00 -0.75766E-01 1515 0.367E+00 0.669E+01
DAV: 58 0.164058253385E+02 0.77595E+00 -0.92404E-02 1776 0.119E+00 0.686E+01
DAV: 59 0.158606744903E+02 -0.54515E+00 -0.11055E-01 1353 0.143E+00 0.665E+01
DAV: 60 0.155073375662E+02 -0.35334E+00 -0.21383E-01 1539 0.170E+00 0.638E+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-task289806"
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
*****************************