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 0.158088017100E+04 0.15809E+04 -0.38669E+04 1408 0.922E+02
DAV: 2 0.866367987494E+03 -0.71451E+03 -0.68558E+03 2056 0.188E+02
DAV: 3 0.660750764915E+03 -0.20562E+03 -0.19850E+03 2560 0.831E+01
DAV: 4 0.634885161224E+03 -0.25866E+02 -0.25434E+02 2200 0.329E+01
DAV: 5 0.633544910507E+03 -0.13403E+01 -0.13217E+01 2280 0.779E+00 0.166E+03
DAV: 6 0.676604101458E+03 0.43059E+02 -0.21464E+03 2352 0.902E+01 0.357E+02
DAV: 7 0.680162489819E+03 0.35584E+01 -0.14304E+03 2472 0.711E+01 0.301E+02
DAV: 8 0.771156680332E+03 0.90994E+02 -0.15798E+03 2384 0.670E+01 0.288E+02
DAV: 9 0.743795940160E+03 -0.27361E+02 -0.40738E+02 1992 0.420E+01 0.260E+02
DAV: 10 0.741033995515E+03 -0.27619E+01 -0.40464E+01 2016 0.119E+01 0.295E+02
DAV: 11 0.705524183719E+03 -0.35510E+02 -0.67058E+01 2176 0.154E+01 0.258E+02
DAV: 12 0.657266600706E+03 -0.48258E+02 -0.12263E+02 2040 0.197E+01 0.259E+02
DAV: 13 0.637165905103E+03 -0.20101E+02 -0.84217E+01 2040 0.225E+01 0.272E+02
DAV: 14 0.283018544303E+03 -0.35415E+03 -0.57160E+02 2320 0.556E+01 0.401E+02
DAV: 15 0.195058523276E+03 -0.87960E+02 -0.33064E+02 1824 0.464E+01 0.412E+02
DAV: 16 0.216572826438E+03 0.21514E+02 -0.29165E+01 1960 0.128E+01 0.405E+02
DAV: 17 0.360080439945E+03 0.14351E+03 -0.66732E+01 2008 0.211E+01 0.415E+02
DAV: 18 0.347306127281E+03 -0.12774E+02 -0.14574E+01 1712 0.899E+00 0.430E+02
DAV: 19 0.355021410448E+03 0.77153E+01 -0.14078E+00 2200 0.310E+00 0.429E+02
DAV: 20 0.469179698196E+03 0.11416E+03 -0.52256E+01 1888 0.178E+01 0.409E+02
DAV: 21 0.480192478545E+03 0.11013E+02 -0.22071E+01 1768 0.117E+01 0.412E+02
DAV: 22 0.481131416180E+03 0.93894E+00 -0.31338E+00 1832 0.456E+00 0.415E+02
DAV: 23 0.466687612291E+03 -0.14444E+02 -0.25513E+01 1584 0.988E+00 0.417E+02
DAV: 24 0.482158454848E+03 0.15471E+02 -0.11174E+02 1408 0.241E+01 0.431E+02
DAV: 25 0.497879847705E+03 0.15721E+02 -0.19256E+01 1712 0.110E+01 0.433E+02
DAV: 26 0.535289515528E+03 0.37410E+02 -0.42149E+02 1536 0.469E+01 0.388E+02
DAV: 27 0.586187749148E+03 0.50898E+02 -0.21393E+02 1672 0.350E+01 0.396E+02
DAV: 28 0.559094640379E+03 -0.27093E+02 -0.36779E+01 1744 0.155E+01 0.426E+02
DAV: 29 0.647222896060E+03 0.88128E+02 -0.13559E+02 1576 0.263E+01 0.380E+02
DAV: 30 0.680909096247E+03 0.33686E+02 -0.50938E+01 2008 0.168E+01 0.352E+02
DAV: 31 0.760318322554E+03 0.79409E+02 -0.24773E+02 1760 0.419E+01 0.253E+02
DAV: 32 0.818930052010E+03 0.58612E+02 -0.21798E+02 1872 0.398E+01 0.139E+02
DAV: 33 0.801227430113E+03 -0.17703E+02 -0.15522E+02 2136 0.327E+01 0.116E+02
DAV: 34 0.799748499411E+03 -0.14789E+01 -0.42389E+01 1960 0.149E+01 0.128E+02
DAV: 35 0.796948669006E+03 -0.27998E+01 -0.79707E+00 1832 0.722E+00 0.120E+02
DAV: 36 0.787788511224E+03 -0.91602E+01 -0.16506E+01 1832 0.964E+00 0.118E+02
DAV: 37 0.770006052216E+03 -0.17782E+02 -0.61531E+01 1992 0.172E+01 0.116E+02
DAV: 38 0.780277034426E+03 0.10271E+02 -0.68246E+01 1696 0.167E+01 0.109E+02
DAV: 39 0.780915391431E+03 0.63836E+00 -0.31932E+01 1896 0.128E+01 0.102E+02
DAV: 40 0.791773726387E+03 0.10858E+02 -0.30994E+01 1792 0.116E+01 0.988E+01
DAV: 41 0.793250107629E+03 0.14764E+01 -0.11802E+01 1856 0.710E+00 0.111E+02
DAV: 42 0.794571478730E+03 0.13214E+01 -0.19498E+00 2152 0.324E+00 0.110E+02
DAV: 43 0.791860329417E+03 -0.27111E+01 -0.40051E+00 2112 0.451E+00 0.106E+02
DAV: 44 0.785990528028E+03 -0.58698E+01 -0.54523E+00 1920 0.467E+00 0.108E+02
DAV: 45 0.790457960257E+03 0.44674E+01 -0.14729E+00 1968 0.299E+00 0.114E+02
DAV: 46 0.775947791714E+03 -0.14510E+02 -0.79436E+00 2112 0.693E+00 0.109E+02
DAV: 47 0.771202351535E+03 -0.47454E+01 -0.19672E+01 1800 0.642E+00 0.112E+02
DAV: 48 0.772943065104E+03 0.17407E+01 -0.78083E+01 1840 0.105E+01 0.114E+02
DAV: 49 0.774004392145E+03 0.10613E+01 -0.83952E+00 1736 0.578E+00 0.120E+02
DAV: 50 0.775768026335E+03 0.17636E+01 -0.33108E+01 1768 0.921E+00 0.125E+02
DAV: 51 0.786140970886E+03 0.10373E+02 -0.14140E+02 2136 0.242E+01 0.155E+02
DAV: 52 0.782092907492E+03 -0.40481E+01 -0.35470E+01 1824 0.121E+01 0.138E+02
DAV: 53 0.783838787930E+03 0.17459E+01 -0.82078E+00 1936 0.591E+00 0.137E+02
DAV: 54 0.784093555997E+03 0.25477E+00 -0.52788E+00 1976 0.558E+00 0.131E+02
DAV: 55 0.784347889292E+03 0.25433E+00 -0.68874E-01 1984 0.197E+00 0.132E+02
DAV: 56 0.796712821423E+03 0.12365E+02 -0.63270E+01 1784 0.133E+01 0.126E+02
DAV: 57 0.799926947573E+03 0.32141E+01 -0.10705E+01 1872 0.647E+00 0.132E+02
DAV: 58 0.801056108130E+03 0.11292E+01 -0.14362E+00 1952 0.277E+00 0.130E+02
DAV: 59 0.801167301124E+03 0.11119E+00 -0.64523E-01 1920 0.185E+00 0.130E+02
DAV: 60 0.801980677968E+03 0.81338E+00 -0.26517E+00 1872 0.333E+00 0.129E+02
DAV: 61 0.795669056980E+03 -0.63116E+01 -0.92489E+01 1840 0.231E+01 0.835E+01
DAV: 62 0.796465791088E+03 0.79673E+00 -0.20949E+01 1768 0.103E+01 0.880E+01
DAV: 63 0.806432303993E+03 0.99665E+01 -0.12937E+01 1632 0.831E+00 0.789E+01
DAV: 64 0.809704563820E+03 0.32723E+01 -0.95812E+00 1944 0.652E+00 0.668E+01
DAV: 65 0.809909781393E+03 0.20522E+00 -0.89890E+00 1744 0.707E+00 0.528E+01
DAV: 66 0.796875220361E+03 -0.13035E+02 -0.12590E+01 1560 0.787E+00 0.573E+01
DAV: 67 0.799406731413E+03 0.25315E+01 -0.12379E+01 1944 0.781E+00 0.526E+01
DAV: 68 0.800020441839E+03 0.61371E+00 -0.43787E+01 1848 0.104E+01 0.447E+01
DAV: 69 0.449797116312E+03 -0.35022E+03 -0.29482E+03 2224 0.526E+00 0.689E+01
DAV: 70 0.803533420684E+03 0.35374E+03 -0.33317E+03 1944 0.437E+01 0.339E+01
DAV: 71 0.795949994432E+03 -0.75834E+01 -0.89815E+01 2032 0.173E+01 0.368E+01
-----------------------------------------------------------------------------
| |
| 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-task14963"
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
*****************************