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
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
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 0.107385116822E+04 0.10739E+04 -0.38590E+04 1408 0.923E+02
DAV: 2 0.392352647016E+03 -0.68150E+03 -0.65158E+03 1960 0.183E+02
DAV: 3 0.221121787940E+03 -0.17123E+03 -0.16822E+03 2560 0.807E+01
DAV: 4 0.207837794348E+03 -0.13284E+02 -0.13071E+02 2128 0.233E+01
DAV: 5 0.207258212742E+03 -0.57958E+00 -0.57509E+00 2272 0.524E+00 0.164E+03
DAV: 6 0.265209353241E+03 0.57951E+02 -0.69967E+02 2232 0.586E+01 0.275E+02
DAV: 7 0.237234866323E+03 -0.27974E+02 -0.56972E+02 2344 0.529E+01 0.308E+02
DAV: 8 0.303775681527E+03 0.66541E+02 -0.18900E+02 2216 0.349E+01 0.315E+02
DAV: 9 0.299625031477E+03 -0.41507E+01 -0.38144E+01 2056 0.120E+01 0.296E+02
DAV: 10 0.301004830310E+03 0.13798E+01 -0.13113E+01 2280 0.592E+00 0.314E+02
DAV: 11 0.300699562445E+03 -0.30527E+00 -0.12867E+00 1896 0.217E+00 0.315E+02
DAV: 12 0.296553424581E+03 -0.41461E+01 -0.59153E+00 1856 0.422E+00 0.294E+02
DAV: 13 0.297253913417E+03 0.70049E+00 -0.31517E+01 2016 0.102E+01 0.252E+02
DAV: 14 0.234501949174E+03 -0.62752E+02 -0.25327E+02 2288 0.328E+01 0.635E+02
DAV: 15 0.211275807150E+03 -0.23226E+02 -0.15043E+02 1880 0.234E+01 0.844E+02
DAV: 16 0.253609311644E+03 0.42334E+02 -0.51095E+01 1904 0.130E+01 0.728E+02
DAV: 17 0.272776520526E+03 0.19167E+02 -0.14158E+01 2048 0.768E+00 0.607E+02
DAV: 18 0.274730420802E+03 0.19539E+01 -0.33296E+00 2336 0.341E+00 0.589E+02
DAV: 19 0.275975317720E+03 0.12449E+01 -0.26971E-01 2104 0.103E+00 0.577E+02
DAV: 20 0.291957291296E+03 0.15982E+02 -0.88238E+00 2064 0.588E+00 0.470E+02
DAV: 21 0.295924554929E+03 0.39673E+01 -0.65133E+00 2064 0.408E+00 0.412E+02
DAV: 22 0.298523968816E+03 0.25994E+01 -0.24401E+00 2616 0.238E+00 0.375E+02
DAV: 23 0.298859014018E+03 0.33505E+00 -0.64704E-01 1896 0.165E+00 0.364E+02
DAV: 24 0.303433698161E+03 0.45747E+01 -0.11215E+01 2184 0.531E+00 0.255E+02
DAV: 25 0.302667308653E+03 -0.76639E+00 -0.33618E+00 1728 0.320E+00 0.281E+02
DAV: 26 0.302759473687E+03 0.92165E-01 -0.35460E-01 1904 0.120E+00 0.279E+02
DAV: 27 0.301991276226E+03 -0.76820E+00 -0.15024E+00 2080 0.249E+00 0.298E+02
DAV: 28 0.302799245052E+03 0.80797E+00 -0.96783E-01 1832 0.174E+00 0.278E+02
DAV: 29 0.303255360676E+03 0.45612E+00 -0.76365E-01 2016 0.136E+00 0.269E+02
DAV: 30 0.303525834164E+03 0.27047E+00 -0.13966E-01 2024 0.743E-01 0.263E+02
DAV: 31 0.302898594745E+03 -0.62724E+00 -0.19884E-01 2088 0.914E-01 0.277E+02
DAV: 32 0.303317561081E+03 0.41897E+00 -0.11893E+00 1912 0.167E+00 0.265E+02
DAV: 33 0.303982100307E+03 0.66454E+00 -0.21974E+00 1992 0.224E+00 0.246E+02
DAV: 34 0.303864248269E+03 -0.11785E+00 -0.25826E-01 1824 0.102E+00 0.250E+02
DAV: 35 0.303947689304E+03 0.83441E-01 -0.58471E-02 2248 0.437E-01 0.246E+02
DAV: 36 0.304054163210E+03 0.10647E+00 -0.11276E-01 1976 0.652E-01 0.245E+02
DAV: 37 0.304164392480E+03 0.11023E+00 -0.22091E-01 2200 0.878E-01 0.246E+02
DAV: 38 0.303895919442E+03 -0.26847E+00 -0.94106E-01 2024 0.163E+00 0.262E+02
DAV: 39 0.304316348436E+03 0.42043E+00 -0.52100E-01 2016 0.132E+00 0.260E+02
DAV: 40 0.304248780900E+03 -0.67568E-01 -0.89026E-02 1888 0.566E-01 0.262E+02
DAV: 41 0.304478407976E+03 0.22963E+00 -0.12760E-01 1880 0.711E-01 0.256E+02
DAV: 42 0.305061925776E+03 0.58352E+00 -0.50192E-01 2152 0.136E+00 0.238E+02
DAV: 43 0.305094076589E+03 0.32151E-01 -0.18253E-01 1968 0.805E-01 0.233E+02
DAV: 44 0.305056502384E+03 -0.37574E-01 -0.19456E-02 2200 0.296E-01 0.234E+02
DAV: 45 0.305055230484E+03 -0.12719E-02 -0.13419E-03 2056 0.830E-02 0.234E+02
DAV: 46 0.305153534211E+03 0.98304E-01 -0.44704E-02 2048 0.352E-01 0.230E+02
DAV: 47 0.305152223172E+03 -0.13110E-02 -0.77073E-03 1600 0.179E-01 0.230E+02
DAV: 48 0.305196954097E+03 0.44731E-01 -0.10139E-02 1992 0.172E-01 0.229E+02
DAV: 49 0.305262652415E+03 0.65698E-01 -0.74634E-03 2144 0.161E-01 0.227E+02
DAV: 50 0.305344422166E+03 0.81770E-01 -0.14921E-02 2160 0.252E-01 0.226E+02
DAV: 51 0.301469024029E+03 -0.38754E+01 -0.69790E+01 1864 0.217E+01 0.506E+02
DAV: 52 0.298550390058E+03 -0.29186E+01 -0.30603E+01 2016 0.110E+01 0.697E+02
DAV: 53 0.296769648834E+03 -0.17807E+01 -0.68919E+00 2008 0.521E+00 0.725E+02
DAV: 54 0.297561382920E+03 0.79173E+00 -0.98484E-01 2104 0.223E+00 0.713E+02
DAV: 55 0.297798526152E+03 0.23714E+00 -0.39263E-01 1960 0.139E+00 0.711E+02
DAV: 56 0.305824392124E+03 0.80259E+01 -0.19051E+01 1824 0.906E+00 0.574E+02
DAV: 57 0.306397662625E+03 0.57327E+00 -0.59619E+00 1920 0.527E+00 0.431E+02
DAV: 58 0.309663743166E+03 0.32661E+01 -0.37476E+00 1896 0.408E+00 0.405E+02
DAV: 59 0.313113521435E+03 0.34498E+01 -0.38547E+00 1984 0.401E+00 0.376E+02
DAV: 60 0.315986833475E+03 0.28733E+01 -0.33663E+00 1976 0.353E+00 0.370E+02
DAV: 61 0.310656230478E+03 -0.53306E+01 -0.20375E+01 1944 0.855E+00 0.354E+02
DAV: 62 0.315351395044E+03 0.46952E+01 -0.17946E+01 1664 0.859E+00 0.416E+02
DAV: 63 0.318826742053E+03 0.34753E+01 -0.25675E+01 1688 0.117E+01 0.474E+02
DAV: 64 0.321896135350E+03 0.30694E+01 -0.58759E+00 2144 0.541E+00 0.517E+02
DAV: 65 0.321773055603E+03 -0.12308E+00 -0.29425E-01 2104 0.130E+00 0.519E+02
DAV: 66 0.311136318159E+03 -0.10637E+02 -0.25955E+01 1656 0.927E+00 0.491E+02
DAV: 67 0.310068283036E+03 -0.10680E+01 -0.41510E+00 1976 0.391E+00 0.484E+02
DAV: 68 0.309919329087E+03 -0.14895E+00 -0.16494E+00 1976 0.259E+00 0.530E+02
DAV: 69 0.310523917654E+03 0.60459E+00 -0.88507E-01 2096 0.189E+00 0.531E+02
DAV: 70 0.310454896734E+03 -0.69021E-01 -0.18521E-01 2200 0.941E-01 0.525E+02
DAV: 71 0.310065441935E+03 -0.38945E+00 -0.58333E+00 1912 0.488E+00 0.530E+02
DAV: 72 0.309175005224E+03 -0.89044E+00 -0.27923E+00 1880 0.362E+00 0.532E+02
DAV: 73 0.307907770229E+03 -0.12672E+01 -0.17301E+00 1936 0.277E+00 0.554E+02
DAV: 74 0.310792125579E+03 0.28844E+01 -0.15372E+01 1640 0.588E+00 0.540E+02
DAV: 75 0.312740899994E+03 0.19488E+01 -0.48265E+00 1944 0.391E+00 0.539E+02
DAV: 76 0.318963725966E+03 0.62228E+01 -0.15348E+01 1496 0.834E+00 0.610E+02
DAV: 77 0.314783420582E+03 -0.41803E+01 -0.45524E+00 1728 0.451E+00 0.605E+02
DAV: 78 0.317031307677E+03 0.22479E+01 -0.13976E+00 1880 0.265E+00 0.599E+02
DAV: 79 0.320187046790E+03 0.31557E+01 -0.28878E+00 1856 0.373E+00 0.570E+02
DAV: 80 0.320525964889E+03 0.33892E+00 -0.47099E-01 2224 0.128E+00 0.564E+02
DAV: 81 0.326493080930E+03 0.59671E+01 -0.18437E+01 1560 0.101E+01 0.640E+02
DAV: 82 0.326197429532E+03 -0.29565E+00 -0.20196E+00 2168 0.301E+00 0.669E+02
DAV: 83 0.325727612389E+03 -0.46982E+00 -0.73225E-01 1680 0.209E+00 0.656E+02
DAV: 84 0.325851429880E+03 0.12382E+00 -0.81081E-01 1744 0.184E+00 0.644E+02
DAV: 85 0.326160040018E+03 0.30861E+00 -0.36995E-01 1896 0.136E+00 0.637E+02
DAV: 86 0.312156936158E+03 -0.14003E+02 -0.94105E+01 1864 0.199E+01 0.284E+02
DAV: 87 0.314122383590E+03 0.19654E+01 -0.36479E+01 1920 0.129E+01 0.266E+02
DAV: 88 0.322167382037E+03 0.80450E+01 -0.32717E+01 1584 0.129E+01 0.272E+02
DAV: 89 0.325607230064E+03 0.34398E+01 -0.54121E+00 2224 0.442E+00 0.287E+02
DAV: 90 0.330670319166E+03 0.50631E+01 -0.49042E+00 1632 0.510E+00 0.296E+02
DAV: 91 0.373474897678E+03 0.42805E+02 -0.61628E+01 1424 0.200E+01 0.322E+02
DAV: 92 0.363356764679E+03 -0.10118E+02 -0.21527E+01 1472 0.124E+01 0.322E+02
DAV: 93 0.354126487862E+03 -0.92303E+01 -0.20607E+01 1792 0.101E+01 0.346E+02
DAV: 94 0.360259418886E+03 0.61329E+01 -0.14138E+01 1768 0.889E+00 0.367E+02
DAV: 95 0.368072984640E+03 0.78136E+01 -0.13343E+01 1752 0.900E+00 0.377E+02
DAV: 96 0.371145099165E+03 0.30721E+01 -0.56089E+01 1720 0.196E+01 0.269E+02
DAV: 97 0.364913907115E+03 -0.62312E+01 -0.24406E+01 1800 0.121E+01 0.242E+02
DAV: 98 0.358192833367E+03 -0.67211E+01 -0.27098E+01 1544 0.119E+01 0.234E+02
DAV: 99 0.356725614812E+03 -0.14672E+01 -0.18945E+01 1864 0.989E+00 0.228E+02
DAV: 100 0.359400169834E+03 0.26746E+01 -0.11081E+01 1920 0.803E+00 0.236E+02
DAV: 101 0.376658496118E+03 0.17258E+02 -0.16589E+02 1520 0.288E+01 0.258E+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-task13898"
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
*****************************