Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.139464412801E+04 0.13946E+04 -0.37925E+04 1416 0.923E+02
DAV: 2 0.813452106367E+03 -0.58119E+03 -0.55935E+03 1920 0.172E+02
DAV: 3 0.682330614109E+03 -0.13112E+03 -0.12011E+03 2240 0.618E+01
DAV: 4 0.651748864590E+03 -0.30582E+02 -0.29805E+02 2176 0.313E+01
DAV: 5 0.650775669325E+03 -0.97320E+00 -0.96300E+00 1824 0.688E+00 0.128E+03
DAV: 6 0.631789863261E+03 -0.18986E+02 -0.16611E+03 2248 0.626E+01 0.504E+02
DAV: 7 0.711827354364E+03 0.80037E+02 -0.27488E+02 2048 0.314E+01 0.205E+02
DAV: 8 0.711874885020E+03 0.47531E-01 -0.10301E+02 2136 0.205E+01 0.351E+02
DAV: 9 0.712037443475E+03 0.16256E+00 -0.19236E+01 2472 0.609E+00 0.383E+02
DAV: 10 0.698956431643E+03 -0.13081E+02 -0.50443E+01 2344 0.116E+01 0.303E+02
DAV: 11 0.710369865500E+03 0.11413E+02 -0.13684E+01 1968 0.638E+00 0.262E+02
DAV: 12 0.715115584268E+03 0.47457E+01 -0.39774E+00 2016 0.347E+00 0.288E+02
DAV: 13 0.708868046207E+03 -0.62475E+01 -0.61528E+00 2112 0.396E+00 0.288E+02
DAV: 14 0.711496119432E+03 0.26281E+01 -0.13915E+00 2072 0.204E+00 0.251E+02
DAV: 15 0.726740890359E+03 0.15245E+02 -0.10747E+01 2208 0.652E+00 0.263E+02
DAV: 16 0.737598816413E+03 0.10858E+02 -0.15083E+01 1952 0.114E+01 0.328E+02
DAV: 17 0.740475469673E+03 0.28767E+01 -0.17472E+01 2056 0.800E+00 0.361E+02
DAV: 18 0.742039768342E+03 0.15643E+01 -0.83868E+00 1968 0.495E+00 0.394E+02
DAV: 19 0.741658289353E+03 -0.38148E+00 -0.11729E+00 2408 0.195E+00 0.385E+02
DAV: 20 0.741322914161E+03 -0.33538E+00 -0.56444E+00 2400 0.445E+00 0.396E+02
DAV: 21 0.743365770212E+03 0.20429E+01 -0.24486E+00 2200 0.305E+00 0.412E+02
DAV: 22 0.743227983509E+03 -0.13779E+00 -0.63201E-01 1864 0.141E+00 0.393E+02
DAV: 23 0.743093190456E+03 -0.13479E+00 -0.14064E+00 2312 0.185E+00 0.393E+02
DAV: 24 0.738772619461E+03 -0.43206E+01 -0.26705E+01 1984 0.105E+01 0.369E+02
DAV: 25 0.740603456029E+03 0.18308E+01 -0.57943E+00 1816 0.487E+00 0.389E+02
DAV: 26 0.736599863162E+03 -0.40036E+01 -0.55740E+00 2200 0.403E+00 0.377E+02
DAV: 27 0.736416040901E+03 -0.18382E+00 -0.78231E-01 1856 0.183E+00 0.414E+02
DAV: 28 0.733995257144E+03 -0.24208E+01 -0.10315E+00 2312 0.129E+00 0.451E+02
DAV: 29 0.733962776337E+03 -0.32481E-01 -0.28750E-01 1704 0.116E+00 0.450E+02
DAV: 30 0.729318772976E+03 -0.46440E+01 -0.23816E+00 2032 0.278E+00 0.492E+02
DAV: 31 0.722739437011E+03 -0.65793E+01 -0.38072E+00 1800 0.423E+00 0.512E+02
DAV: 32 0.723656493119E+03 0.91706E+00 -0.21485E+00 2040 0.281E+00 0.493E+02
DAV: 33 0.725289896062E+03 0.16334E+01 -0.16185E+00 2168 0.201E+00 0.445E+02
DAV: 34 0.725359131346E+03 0.69235E-01 -0.10022E-01 1600 0.747E-01 0.436E+02
DAV: 35 0.726201631287E+03 0.84250E+00 -0.12898E-01 2320 0.508E-01 0.424E+02
DAV: 36 0.723117768351E+03 -0.30839E+01 -0.17381E+00 2168 0.164E+00 0.440E+02
DAV: 37 0.723187421406E+03 0.69653E-01 -0.88361E-02 1608 0.641E-01 0.443E+02
DAV: 38 0.717650577810E+03 -0.55368E+01 -0.48506E+00 2016 0.410E+00 0.483E+02
DAV: 39 0.717522830728E+03 -0.12775E+00 -0.78784E-01 1608 0.203E+00 0.499E+02
DAV: 40 0.717746467904E+03 0.22364E+00 -0.54178E-02 2384 0.464E-01 0.500E+02
DAV: 41 0.718916393328E+03 0.11699E+01 -0.70333E-02 1920 0.526E-01 0.492E+02
DAV: 42 0.718274844681E+03 -0.64155E+00 -0.53962E-02 1936 0.451E-01 0.495E+02
DAV: 43 0.718439493397E+03 0.16465E+00 -0.73896E-03 1704 0.189E-01 0.494E+02
DAV: 44 0.718159660306E+03 -0.27983E+00 -0.49013E-03 1952 0.141E-01 0.496E+02
DAV: 45 0.718213041564E+03 0.53381E-01 -0.64316E-03 1896 0.162E-01 0.497E+02
DAV: 46 0.720794639590E+03 0.25816E+01 -0.12166E+00 1976 0.158E+00 0.467E+02
DAV: 47 0.720801004699E+03 0.63651E-02 -0.84938E-02 1584 0.670E-01 0.460E+02
DAV: 48 0.725421606234E+03 0.46206E+01 -0.15641E+00 2008 0.254E+00 0.414E+02
DAV: 49 0.723169329881E+03 -0.22523E+01 -0.39470E-01 1680 0.125E+00 0.430E+02
DAV: 50 0.721973420808E+03 -0.11959E+01 -0.20597E-01 2008 0.823E-01 0.451E+02
DAV: 51 0.735355830534E+03 0.13382E+02 -0.24853E+02 2360 0.262E+01 0.189E+02
DAV: 52 0.733587814743E+03 -0.17680E+01 -0.22401E+01 2000 0.903E+00 0.164E+02
DAV: 53 0.738150092090E+03 0.45623E+01 -0.56321E+00 2056 0.580E+00 0.167E+02
DAV: 54 0.735980649578E+03 -0.21694E+01 -0.35298E+00 1992 0.381E+00 0.181E+02
DAV: 55 0.734258250600E+03 -0.17224E+01 -0.99429E-01 2216 0.187E+00 0.202E+02
DAV: 56 0.743966655160E+03 0.97084E+01 -0.13761E+01 2208 0.588E+00 0.172E+02
DAV: 57 0.743351705555E+03 -0.61495E+00 -0.13201E+01 2048 0.530E+00 0.231E+02
DAV: 58 0.742909165308E+03 -0.44254E+00 -0.34721E+00 2304 0.318E+00 0.251E+02
DAV: 59 0.742384901688E+03 -0.52426E+00 -0.18887E+00 1928 0.257E+00 0.277E+02
DAV: 60 0.742186583758E+03 -0.19832E+00 -0.59151E-01 2352 0.136E+00 0.279E+02
DAV: 61 0.739573687215E+03 -0.26129E+01 -0.46795E+00 2272 0.413E+00 0.291E+02
DAV: 62 0.739750699496E+03 0.17701E+00 -0.15507E+00 1888 0.240E+00 0.315E+02
DAV: 63 0.740154651470E+03 0.40395E+00 -0.27505E+00 2176 0.372E+00 0.316E+02
DAV: 64 0.740291508409E+03 0.13686E+00 -0.82989E-01 1856 0.202E+00 0.328E+02
DAV: 65 0.741469498363E+03 0.11780E+01 -0.78023E-01 2088 0.177E+00 0.315E+02
DAV: 66 0.743575792514E+03 0.21063E+01 -0.89291E+00 2064 0.631E+00 0.286E+02
DAV: 67 0.744398886552E+03 0.82309E+00 -0.11281E+01 2080 0.660E+00 0.265E+02
DAV: 68 0.745375547469E+03 0.97666E+00 -0.44766E+00 2208 0.401E+00 0.240E+02
DAV: 69 0.745155003339E+03 -0.22054E+00 -0.64956E-01 2064 0.173E+00 0.236E+02
DAV: 70 0.745045770471E+03 -0.10923E+00 -0.11638E-01 2200 0.781E-01 0.236E+02
DAV: 71 0.746561520541E+03 0.15158E+01 -0.50038E+00 1944 0.479E+00 0.241E+02
DAV: 72 0.746488471893E+03 -0.73049E-01 -0.92267E-01 2048 0.184E+00 0.247E+02
DAV: 73 0.746177814368E+03 -0.31066E+00 -0.11707E+00 2216 0.228E+00 0.255E+02
DAV: 74 0.746332077266E+03 0.15426E+00 -0.19288E-01 1808 0.103E+00 0.247E+02
DAV: 75 0.746988587952E+03 0.65651E+00 -0.84179E-01 1944 0.194E+00 0.245E+02
DAV: 76 0.752286953220E+03 0.52984E+01 -0.14669E+01 1640 0.854E+00 0.243E+02
DAV: 77 0.749888250973E+03 -0.23987E+01 -0.33376E+00 2016 0.404E+00 0.236E+02
DAV: 78 0.760394774658E+03 0.10507E+02 -0.13495E+01 1720 0.773E+00 0.227E+02
DAV: 79 0.767940884949E+03 0.75461E+01 -0.51194E+00 2016 0.538E+00 0.226E+02
DAV: 80 0.758393818696E+03 -0.95471E+01 -0.68736E+00 1968 0.620E+00 0.241E+02
DAV: 81 0.749634291340E+03 -0.87595E+01 -0.13520E+01 1624 0.953E+00 0.222E+02
DAV: 82 0.749836473591E+03 0.20218E+00 -0.32739E+00 1712 0.386E+00 0.225E+02
DAV: 83 0.750208711863E+03 0.37224E+00 -0.23184E+00 2040 0.282E+00 0.221E+02
DAV: 84 0.752546245751E+03 0.23375E+01 -0.10257E+01 1904 0.611E+00 0.212E+02
DAV: 85 0.765643689970E+03 0.13097E+02 -0.26108E+01 1760 0.122E+01 0.211E+02
DAV: 86 0.771783065786E+03 0.61394E+01 -0.14415E+01 2008 0.926E+00 0.226E+02
DAV: 87 0.767336207232E+03 -0.44469E+01 -0.29947E+00 2064 0.416E+00 0.239E+02
DAV: 88 0.766837541488E+03 -0.49867E+00 -0.24860E+00 1800 0.412E+00 0.240E+02
DAV: 89 0.766829753072E+03 -0.77884E-02 -0.23966E-01 2160 0.115E+00 0.239E+02
DAV: 90 0.767250029282E+03 0.42028E+00 -0.76107E-02 1952 0.744E-01 0.239E+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 = 7 1 8 |
| |
| ----> 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-task14206"
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
*****************************