Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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 0.214432310762E+04 0.21443E+04 -0.10161E+05 3123 0.103E+03
DAV: 2 0.243679132862E+03 -0.19006E+04 -0.18218E+04 4140 0.240E+02
DAV: 3 -0.854318403277E+02 -0.32911E+03 -0.31511E+03 4194 0.101E+02
DAV: 4 -0.104266405269E+03 -0.18835E+02 -0.18308E+02 4302 0.234E+01
DAV: 5 -0.104864749407E+03 -0.59834E+00 -0.59326E+00 4257 0.389E+00 0.729E+02
DAV: 6 -0.384899146773E+02 0.66375E+02 -0.30937E+02 3654 0.457E+01 0.117E+02
DAV: 7 -0.102716385651E+03 -0.64226E+02 -0.60146E+02 4626 0.492E+01 0.226E+02
DAV: 8 -0.660870201215E+02 0.36629E+02 -0.20761E+02 4194 0.329E+01 0.994E+01
DAV: 9 -0.371689224397E+02 0.28918E+02 -0.14165E+02 4221 0.332E+01 0.165E+02
DAV: 10 -0.248812391456E+02 0.12288E+02 -0.54406E+01 3501 0.135E+01 0.133E+02
DAV: 11 -0.283137325601E+02 -0.34325E+01 -0.18581E+01 4095 0.806E+00 0.894E+01
DAV: 12 -0.239100561067E+02 0.44037E+01 -0.31548E+01 4599 0.119E+01 0.352E+01
DAV: 13 -0.180928575957E+02 0.58172E+01 -0.68578E+00 4095 0.494E+00 0.185E+01
DAV: 14 -0.175084598959E+02 0.58440E+00 -0.33076E+01 4275 0.549E+00 0.131E+01
DAV: 15 -0.160856679528E+02 0.14228E+01 -0.55945E+00 3906 0.396E+00 0.193E+01
DAV: 16 -0.152415031006E+02 0.84416E+00 -0.97711E-01 3564 0.217E+00 0.119E+01
DAV: 17 -0.158827974923E+02 -0.64129E+00 -0.12089E+01 3744 0.239E+00 0.190E+01
DAV: 18 -0.152464366918E+02 0.63636E+00 -0.12960E+00 4419 0.219E+00 0.789E+00
DAV: 19 -0.152516406894E+02 -0.52040E-02 -0.13061E+00 4338 0.168E+00 0.109E+01
DAV: 20 -0.153160939467E+02 -0.64453E-01 -0.43309E+00 4050 0.159E+00 0.867E+00
DAV: 21 -0.151624853279E+02 0.15361E+00 -0.87889E-01 3348 0.765E-01 0.516E+00
DAV: 22 -0.152244208238E+02 -0.61935E-01 -0.49817E-02 3429 0.292E-01 0.515E+00
DAV: 23 -0.151787226636E+02 0.45698E-01 -0.17279E-02 3753 0.147E-01 0.482E+00
DAV: 24 -0.152322951424E+02 -0.53572E-01 -0.27473E-01 3501 0.342E-01 0.502E+00
DAV: 25 -0.153928472501E+02 -0.16055E+00 -0.16866E-01 3771 0.496E-01 0.464E+00
DAV: 26 -0.153929422054E+02 -0.94955E-04 -0.98933E-03 3402 0.193E-01 0.459E+00
DAV: 27 -0.153923647804E+02 0.57743E-03 -0.15090E-03 4365 0.651E-02 0.461E+00
DAV: 28 -0.154020599107E+02 -0.96951E-02 -0.34781E-03 3429 0.935E-02 0.444E+00
DAV: 29 -0.154098309051E+02 -0.77710E-02 -0.29713E-02 3357 0.304E-01 0.436E+00
DAV: 30 -0.153969081746E+02 0.12923E-01 -0.38429E-02 3483 0.331E-01 0.440E+00
DAV: 31 -0.153912958141E+02 0.56124E-02 -0.13517E-02 3609 0.147E-01 0.434E+00
DAV: 32 -0.153623159799E+02 0.28980E-01 -0.91212E-02 3357 0.627E-01 0.500E+00
DAV: 33 -0.153405392891E+02 0.21777E-01 -0.88825E-02 3546 0.370E-01 0.509E+00
DAV: 34 -0.153333556555E+02 0.71836E-02 -0.25551E-02 3528 0.300E-01 0.469E+00
DAV: 35 -0.153339763683E+02 -0.62071E-03 -0.41188E-03 3348 0.129E-01 0.474E+00
DAV: 36 -0.153462145668E+02 -0.12238E-01 -0.65842E-02 3645 0.396E-01 0.592E+00
DAV: 37 -0.153462979908E+02 -0.83424E-04 -0.24870E-02 3501 0.208E-01 0.591E+00
DAV: 38 -0.153667619598E+02 -0.20464E-01 -0.29547E-02 3600 0.364E-01 0.707E+00
DAV: 39 -0.154095596095E+02 -0.42798E-01 -0.32080E-01 3429 0.972E-01 0.965E+00
DAV: 40 -0.153730677028E+02 0.36492E-01 -0.77368E-02 3258 0.551E-01 0.797E+00
DAV: 41 -0.153437602627E+02 0.29307E-01 -0.26934E-02 3591 0.223E-01 0.750E+00
DAV: 42 -0.153855272419E+02 -0.41767E-01 -0.42731E-02 3267 0.423E-01 0.930E+00
DAV: 43 -0.153480168990E+02 0.37510E-01 -0.47288E-02 3285 0.330E-01 0.861E+00
DAV: 44 -0.153349138571E+02 0.13103E-01 -0.75524E-03 3348 0.143E-01 0.824E+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 = 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-task48223"
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
*****************************