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
Using device 2 (rank 2, local rank 2, 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 0.188830158287E+04 0.18883E+04 -0.37968E+04 1408 0.923E+02
DAV: 2 0.124353084548E+04 -0.64477E+03 -0.61869E+03 1968 0.183E+02
DAV: 3 0.108168494566E+04 -0.16185E+03 -0.14024E+03 2280 0.689E+01
DAV: 4 0.103543868860E+04 -0.46246E+02 -0.43950E+02 2296 0.351E+01
DAV: 5 0.103220848881E+04 -0.32302E+01 -0.31816E+01 1864 0.101E+01 0.177E+03
DAV: 6 0.981298697262E+03 -0.50910E+02 -0.32010E+03 2320 0.896E+01 0.692E+02
DAV: 7 0.114438687600E+04 0.16309E+03 -0.25415E+02 2088 0.284E+01 0.317E+02
DAV: 8 0.114497039095E+04 0.58351E+00 -0.64670E+01 2128 0.164E+01 0.467E+02
DAV: 9 0.114373906413E+04 -0.12313E+01 -0.81265E+00 2432 0.524E+00 0.498E+02
DAV: 10 0.114466373135E+04 0.92467E+00 -0.11008E+00 2680 0.156E+00 0.500E+02
DAV: 11 0.114443502322E+04 -0.22871E+00 -0.23186E-01 2128 0.721E-01 0.502E+02
DAV: 12 0.114318731986E+04 -0.12477E+01 -0.39042E+00 2240 0.193E+00 0.505E+02
DAV: 13 0.114322332018E+04 0.36000E-01 -0.22140E-01 1736 0.865E-01 0.493E+02
DAV: 14 0.114189465268E+04 -0.13287E+01 -0.30962E-01 2216 0.109E+00 0.500E+02
DAV: 15 0.114182251442E+04 -0.72138E-01 -0.78657E-02 1736 0.560E-01 0.490E+02
DAV: 16 0.114178693354E+04 -0.35581E-01 -0.49679E-02 2360 0.382E-01 0.489E+02
DAV: 17 0.114173098455E+04 -0.55949E-01 -0.41665E-02 1768 0.359E-01 0.490E+02
DAV: 18 0.114107218233E+04 -0.65880E+00 -0.79406E-01 1968 0.147E+00 0.487E+02
DAV: 19 0.114500950910E+04 0.39373E+01 -0.49596E+00 1952 0.464E+00 0.496E+02
DAV: 20 0.114562415171E+04 0.61464E+00 -0.24210E+01 2056 0.579E+00 0.532E+02
DAV: 21 0.114546673020E+04 -0.15742E+00 -0.19194E+00 1776 0.249E+00 0.528E+02
DAV: 22 0.114495466454E+04 -0.51207E+00 -0.16560E+00 2056 0.138E+00 0.529E+02
DAV: 23 0.113708237137E+04 -0.78723E+01 -0.24767E+01 2096 0.630E+00 0.526E+02
DAV: 24 0.113515246044E+04 -0.19299E+01 -0.47118E+00 2024 0.390E+00 0.462E+02
DAV: 25 0.113427343194E+04 -0.87903E+00 -0.61068E-01 1992 0.168E+00 0.450E+02
DAV: 26 0.114016866649E+04 0.58952E+01 -0.41925E+00 2024 0.295E+00 0.476E+02
DAV: 27 0.115037581638E+04 0.10207E+02 -0.93386E+00 2256 0.498E+00 0.531E+02
DAV: 28 0.115656800716E+04 0.61922E+01 -0.11146E+01 2072 0.654E+00 0.656E+02
DAV: 29 0.115846070918E+04 0.18927E+01 -0.58009E+00 2264 0.482E+00 0.678E+02
DAV: 30 0.116031931153E+04 0.18586E+01 -0.60709E+00 1968 0.447E+00 0.706E+02
DAV: 31 0.115908031666E+04 -0.12390E+01 -0.91116E+00 1848 0.655E+00 0.725E+02
DAV: 32 0.116262798269E+04 0.35477E+01 -0.10031E+01 2048 0.658E+00 0.750E+02
DAV: 33 0.116441069925E+04 0.17827E+01 -0.36844E+00 1984 0.421E+00 0.775E+02
DAV: 34 0.116386988685E+04 -0.54081E+00 -0.22342E+00 1776 0.331E+00 0.769E+02
DAV: 35 0.116233469398E+04 -0.15352E+01 -0.10193E+00 1624 0.231E+00 0.768E+02
DAV: 36 0.116335366258E+04 0.10190E+01 -0.72202E-01 1840 0.198E+00 0.778E+02
DAV: 37 0.116296679719E+04 -0.38687E+00 -0.37072E-01 1824 0.143E+00 0.779E+02
DAV: 38 0.116628278803E+04 0.33160E+01 -0.36381E+00 1472 0.463E+00 0.798E+02
DAV: 39 0.116914009854E+04 0.28573E+01 -0.48174E+00 1520 0.562E+00 0.805E+02
DAV: 40 0.116882912819E+04 -0.31097E+00 -0.56073E+00 2064 0.488E+00 0.816E+02
DAV: 41 0.116814369442E+04 -0.68543E+00 -0.13059E+00 2296 0.229E+00 0.812E+02
DAV: 42 0.116820899578E+04 0.65301E-01 -0.11410E-01 2408 0.711E-01 0.811E+02
DAV: 43 0.116965278490E+04 0.14438E+01 -0.22147E-01 1904 0.106E+00 0.818E+02
DAV: 44 0.117403089792E+04 0.43781E+01 -0.46891E+00 1792 0.475E+00 0.858E+02
DAV: 45 0.118208341894E+04 0.80525E+01 -0.14330E+01 1768 0.884E+00 0.944E+02
DAV: 46 0.117875636261E+04 -0.33271E+01 -0.69665E+00 2160 0.611E+00 0.114E+03
DAV: 47 0.117997729408E+04 0.12209E+01 -0.31519E+00 1880 0.443E+00 0.104E+03
DAV: 48 0.117894311306E+04 -0.10342E+01 -0.93541E-01 2032 0.224E+00 0.104E+03
DAV: 49 0.117996662630E+04 0.10235E+01 -0.17607E+00 1840 0.335E+00 0.109E+03
DAV: 50 0.117851509220E+04 -0.14515E+01 -0.12821E+00 1960 0.284E+00 0.114E+03
DAV: 51 0.124340131577E+04 0.64886E+02 -0.62245E+02 2176 0.491E+01 0.634E+02
DAV: 52 0.123793207797E+04 -0.54692E+01 -0.15255E+02 2200 0.264E+01 0.839E+02
DAV: 53 0.122924566529E+04 -0.86864E+01 -0.74653E+01 2288 0.180E+01 0.885E+02
DAV: 54 0.122541209787E+04 -0.38336E+01 -0.11505E+01 2280 0.697E+00 0.882E+02
DAV: 55 0.122434807935E+04 -0.10640E+01 -0.46242E+00 2072 0.533E+00 0.880E+02
DAV: 56 0.119965407223E+04 -0.24694E+02 -0.30755E+02 2056 0.362E+01 0.532E+02
DAV: 57 0.123270741773E+04 0.33053E+02 -0.64716E+01 1880 0.186E+01 0.517E+02
DAV: 58 0.127212595241E+04 0.39419E+02 -0.71407E+01 1512 0.197E+01 0.534E+02
DAV: 59 0.127621524619E+04 0.40893E+01 -0.29975E+01 1800 0.134E+01 0.565E+02
DAV: 60 0.126595255330E+04 -0.10263E+02 -0.10265E+01 1992 0.778E+00 0.585E+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 = 14 2 16 |
| |
| ----> 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-task14669"
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
*****************************