Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
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
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 0.170036559047E+04 0.17004E+04 -0.38372E+04 1408 0.923E+02
DAV: 2 0.104207542822E+04 -0.65829E+03 -0.63163E+03 1984 0.181E+02
DAV: 3 0.880683381892E+03 -0.16139E+03 -0.15430E+03 2472 0.746E+01
DAV: 4 0.852407852490E+03 -0.28276E+02 -0.27498E+02 2168 0.320E+01
DAV: 5 0.851052000180E+03 -0.13559E+01 -0.13430E+01 1928 0.806E+00 0.133E+03
DAV: 6 0.834961253589E+03 -0.16091E+02 -0.18271E+03 2464 0.724E+01 0.448E+02
DAV: 7 0.931599153222E+03 0.96638E+02 -0.56752E+02 2432 0.446E+01 0.226E+02
DAV: 8 0.942143557885E+03 0.10544E+02 -0.74340E+02 2256 0.481E+01 0.256E+02
DAV: 9 0.955359459003E+03 0.13216E+02 -0.15802E+02 2080 0.248E+01 0.256E+02
DAV: 10 0.916519860391E+03 -0.38840E+02 -0.38341E+02 2352 0.308E+01 0.162E+02
DAV: 11 0.905259273513E+03 -0.11261E+02 -0.14300E+02 2024 0.201E+01 0.282E+02
DAV: 12 0.905496846806E+03 0.23757E+00 -0.94927E+00 2224 0.667E+00 0.292E+02
DAV: 13 0.903712115255E+03 -0.17847E+01 -0.79587E+00 2248 0.429E+00 0.313E+02
DAV: 14 0.910974518330E+03 0.72624E+01 -0.26737E+01 2000 0.998E+00 0.348E+02
DAV: 15 0.930649200528E+03 0.19675E+02 -0.11549E+02 2168 0.253E+01 0.191E+02
DAV: 16 0.937055428796E+03 0.64062E+01 -0.59474E+01 1904 0.135E+01 0.140E+02
DAV: 17 0.948371712335E+03 0.11316E+02 -0.23060E+01 2272 0.914E+00 0.201E+02
DAV: 18 0.947868417943E+03 -0.50329E+00 -0.57160E+00 2272 0.439E+00 0.250E+02
DAV: 19 0.949831035802E+03 0.19626E+01 -0.21174E+00 2648 0.233E+00 0.262E+02
DAV: 20 0.952666840372E+03 0.28358E+01 -0.31991E+00 1936 0.324E+00 0.260E+02
DAV: 21 0.958340154813E+03 0.56733E+01 -0.43717E+00 2088 0.414E+00 0.246E+02
DAV: 22 0.959681797126E+03 0.13416E+01 -0.26964E+00 1952 0.306E+00 0.252E+02
DAV: 23 0.959648683592E+03 -0.33114E-01 -0.37297E-01 2296 0.134E+00 0.247E+02
DAV: 24 0.959911855436E+03 0.26317E+00 -0.57664E-02 2264 0.477E-01 0.248E+02
DAV: 25 0.961275569670E+03 0.13637E+01 -0.57828E-01 1928 0.145E+00 0.241E+02
DAV: 26 0.962026374200E+03 0.75080E+00 -0.39609E-01 2112 0.107E+00 0.237E+02
DAV: 27 0.961702426358E+03 -0.32395E+00 -0.73179E-02 1984 0.553E-01 0.239E+02
DAV: 28 0.961674670135E+03 -0.27756E-01 -0.27803E-01 2112 0.792E-01 0.239E+02
DAV: 29 0.962556789134E+03 0.88212E+00 -0.24041E+00 1904 0.312E+00 0.241E+02
DAV: 30 0.964380154925E+03 0.18234E+01 -0.47907E+00 2032 0.378E+00 0.250E+02
DAV: 31 0.964457299471E+03 0.77145E-01 -0.96445E-01 1816 0.204E+00 0.269E+02
DAV: 32 0.964379811878E+03 -0.77488E-01 -0.18524E-01 2176 0.920E-01 0.270E+02
DAV: 33 0.964365226187E+03 -0.14586E-01 -0.21719E-02 2008 0.327E-01 0.268E+02
DAV: 34 0.964442097447E+03 0.76871E-01 -0.12864E-01 2064 0.638E-01 0.268E+02
DAV: 35 0.964365909259E+03 -0.76188E-01 -0.11741E-01 1920 0.627E-01 0.267E+02
DAV: 36 0.964345618104E+03 -0.20291E-01 -0.60767E-02 2000 0.532E-01 0.270E+02
DAV: 37 0.964341784695E+03 -0.38334E-02 -0.90399E-03 2080 0.213E-01 0.269E+02
DAV: 38 0.964330324877E+03 -0.11460E-01 -0.18403E-02 2056 0.238E-01 0.269E+02
DAV: 39 0.964371265372E+03 0.40940E-01 -0.16333E-02 1816 0.195E-01 0.268E+02
DAV: 40 0.964261683890E+03 -0.10958E+00 -0.95999E-01 1848 0.111E+00 0.271E+02
DAV: 41 0.964231470766E+03 -0.30213E-01 -0.98824E-02 1704 0.580E-01 0.269E+02
DAV: 42 0.964052653849E+03 -0.17882E+00 -0.95162E-02 1872 0.453E-01 0.269E+02
DAV: 43 0.964388524512E+03 0.33587E+00 -0.13381E+00 1760 0.165E+00 0.262E+02
DAV: 44 0.964380443032E+03 -0.80815E-02 -0.14561E-01 2016 0.764E-01 0.269E+02
DAV: 45 0.964453705187E+03 0.73262E-01 -0.14153E-01 2072 0.499E-01 0.268E+02
DAV: 46 0.964471806547E+03 0.18101E-01 -0.13738E-02 2016 0.252E-01 0.270E+02
DAV: 47 0.964485842674E+03 0.14036E-01 -0.16089E-03 2384 0.836E-02 0.270E+02
DAV: 48 0.964425639426E+03 -0.60203E-01 -0.57615E-02 2016 0.429E-01 0.272E+02
DAV: 49 0.964409698465E+03 -0.15941E-01 -0.11677E-02 1680 0.232E-01 0.272E+02
DAV: 50 0.964456281780E+03 0.46583E-01 -0.16150E-02 1752 0.219E-01 0.272E+02
DAV: 51 0.963571537667E+03 -0.88474E+00 -0.15056E+01 1952 0.726E+00 0.280E+02
DAV: 52 0.963107974338E+03 -0.46356E+00 -0.25261E+00 1808 0.323E+00 0.306E+02
DAV: 53 0.962564223210E+03 -0.54375E+00 -0.61680E-01 2280 0.146E+00 0.305E+02
DAV: 54 0.962575984315E+03 0.11761E-01 -0.60147E-02 2064 0.564E-01 0.304E+02
DAV: 55 0.962441342200E+03 -0.13464E+00 -0.80731E-02 1768 0.745E-01 0.304E+02
DAV: 56 0.964542989039E+03 0.21016E+01 -0.10934E+01 1896 0.659E+00 0.341E+02
DAV: 57 0.964813323874E+03 0.27033E+00 -0.22071E+00 1864 0.323E+00 0.341E+02
DAV: 58 0.964142018820E+03 -0.67131E+00 -0.30305E+00 1712 0.307E+00 0.331E+02
DAV: 59 0.963834986082E+03 -0.30703E+00 -0.16960E+00 1936 0.230E+00 0.331E+02
DAV: 60 0.963703080142E+03 -0.13191E+00 -0.20039E+00 1776 0.236E+00 0.347E+02
DAV: 61 0.987139254407E+03 0.23436E+02 -0.81889E+01 1448 0.213E+01 0.340E+02
DAV: 62 0.982086746892E+03 -0.50525E+01 -0.14259E+01 2000 0.766E+00 0.334E+02
DAV: 63 0.975881243841E+03 -0.62055E+01 -0.42590E+00 1744 0.487E+00 0.331E+02
DAV: 64 0.975803342124E+03 -0.77902E-01 -0.93752E-01 2248 0.188E+00 0.328E+02
DAV: 65 0.982002210552E+03 0.61989E+01 -0.34040E+00 1776 0.424E+00 0.327E+02
DAV: 66 0.101616585174E+04 0.34164E+02 -0.33543E+02 1528 0.549E+01 0.304E+02
DAV: 67 0.100118942441E+04 -0.14976E+02 -0.39933E+01 1800 0.990E+00 0.290E+02
DAV: 68 0.101562348632E+04 0.14434E+02 -0.35548E+02 1848 0.453E+01 0.286E+02
DAV: 69 0.100018096661E+04 -0.15443E+02 -0.40286E+01 1800 0.700E+00 0.292E+02
DAV: 70 0.100215922369E+04 0.19783E+01 -0.17897E+01 1616 0.750E+00 0.286E+02
DAV: 71 0.994528165788E+03 -0.76311E+01 -0.86151E+00 1824 0.649E+00 0.294E+02
DAV: 72 0.996530268980E+03 0.20021E+01 -0.29016E+00 1904 0.363E+00 0.316E+02
DAV: 73 0.995905360482E+03 -0.62491E+00 -0.61470E-01 2008 0.171E+00 0.312E+02
DAV: 74 0.991959567870E+03 -0.39458E+01 -0.12210E+02 2136 0.119E+01 0.296E+03
DAV: 75 0.100290208531E+04 0.10943E+02 -0.28733E+02 1536 0.214E+01 0.320E+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-task14678"
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
*****************************