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 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 0.278440360214E+04 0.27844E+04 -0.10324E+05 3168 0.103E+03
DAV: 2 0.743113489649E+03 -0.20413E+04 -0.19661E+04 4176 0.251E+02
DAV: 3 0.359193889522E+03 -0.38392E+03 -0.36725E+03 4662 0.108E+02
DAV: 4 0.334867714057E+03 -0.24326E+02 -0.23273E+02 4176 0.256E+01
DAV: 5 0.333735996744E+03 -0.11317E+01 -0.11228E+01 4464 0.542E+00 0.190E+03
DAV: 6 0.340032707118E+03 0.62967E+01 -0.95495E+02 4644 0.600E+01 0.567E+02
DAV: 7 -0.111264096410E+03 -0.45130E+03 -0.38775E+03 5418 0.118E+02 0.111E+03
DAV: 8 0.257504839362E+03 0.36877E+03 -0.74217E+03 5175 0.118E+02 0.166E+02
DAV: 9 0.215413725016E+03 -0.42091E+02 -0.50513E+03 4923 0.115E+02 0.398E+02
DAV: 10 0.304256311490E+03 0.88843E+02 -0.11682E+03 4248 0.560E+01 0.489E+02
DAV: 11 0.289350038369E+03 -0.14906E+02 -0.19866E+02 3969 0.264E+01 0.411E+02
DAV: 12 0.296751676030E+03 0.74016E+01 -0.95623E+01 3834 0.231E+01 0.356E+02
DAV: 13 0.292668820284E+03 -0.40829E+01 -0.32534E+01 3735 0.804E+00 0.320E+02
DAV: 14 0.333238172375E+03 0.40569E+02 -0.17327E+01 4248 0.130E+01 0.298E+02
DAV: 15 0.405425702286E+03 0.72188E+02 -0.54270E+02 4464 0.361E+01 0.243E+02
DAV: 16 0.317173079022E+03 -0.88253E+02 -0.53076E+02 4158 0.453E+01 0.166E+02
DAV: 17 0.321556798591E+03 0.43837E+01 -0.90404E+01 3870 0.188E+01 0.144E+02
DAV: 18 0.291376394461E+03 -0.30180E+02 -0.41828E+01 4410 0.122E+01 0.159E+02
DAV: 19 0.296380181746E+03 0.50038E+01 -0.29154E+01 4059 0.115E+01 0.236E+02
DAV: 20 0.301701707808E+03 0.53215E+01 -0.22755E+01 4878 0.955E+00 0.273E+02
DAV: 21 0.323173852983E+03 0.21472E+02 -0.22312E+01 3951 0.101E+01 0.354E+02
DAV: 22 0.354349982963E+03 0.31176E+02 -0.17035E+01 3537 0.830E+00 0.363E+02
DAV: 23 0.358245776223E+03 0.38958E+01 -0.42930E+00 3600 0.394E+00 0.365E+02
DAV: 24 0.362616177916E+03 0.43704E+01 -0.10600E+00 3762 0.210E+00 0.367E+02
DAV: 25 0.365155088435E+03 0.25389E+01 -0.74051E-01 3960 0.167E+00 0.378E+02
DAV: 26 0.383744867160E+03 0.18590E+02 -0.11923E+01 3645 0.613E+00 0.398E+02
DAV: 27 0.403721332770E+03 0.19976E+02 -0.15528E+01 3636 0.669E+00 0.383E+02
DAV: 28 0.408426498408E+03 0.47052E+01 -0.41819E+00 4140 0.422E+00 0.345E+02
DAV: 29 0.409741433211E+03 0.13149E+01 -0.78340E-01 3600 0.182E+00 0.337E+02
DAV: 30 0.409472304623E+03 -0.26913E+00 -0.25182E+00 3744 0.387E+00 0.329E+02
DAV: 31 -0.589495300329E+03 -0.99897E+03 -0.96745E+03 4068 0.319E+01 0.271E+02
DAV: 32 0.424235754968E+03 0.10137E+04 -0.41195E+03 3753 0.316E+01 0.248E+02
DAV: 33 0.419243845773E+03 -0.49919E+01 -0.27036E+01 3636 0.556E+00 0.260E+02
DAV: 34 0.416729081069E+03 -0.25148E+01 -0.11799E+01 3609 0.314E+00 0.260E+02
DAV: 35 0.416407441087E+03 -0.32164E+00 -0.21064E+00 3861 0.139E+00 0.261E+02
DAV: 36 0.416460692965E+03 0.53252E-01 -0.18062E-01 3753 0.362E-01 0.261E+02
DAV: 37 0.414661061915E+03 -0.17996E+01 -0.84919E+00 3600 0.254E+00 0.263E+02
DAV: 38 0.417094153337E+03 0.24331E+01 -0.84935E+01 3195 0.155E+01 0.260E+02
DAV: 39 0.388470562174E+03 -0.28624E+02 -0.18538E+02 3852 0.690E+00 0.259E+02
DAV: 40 0.419845772722E+03 0.31375E+02 -0.11187E+03 3231 0.245E+01 0.257E+02
DAV: 41 0.417179319513E+03 -0.26665E+01 -0.71751E+00 3177 0.283E+00 0.260E+02
DAV: 42 0.418486551264E+03 0.13072E+01 -0.24857E+00 3447 0.149E+00 0.257E+02
DAV: 43 0.418942865041E+03 0.45631E+00 -0.88803E-02 3681 0.516E-01 0.255E+02
DAV: 44 0.418973371771E+03 0.30507E-01 -0.14553E-02 3501 0.265E-01 0.254E+02
DAV: 45 0.202337935290E+03 -0.21664E+03 -0.20763E+03 5139 0.100E+01 0.271E+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-task48198"
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
*****************************