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
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
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 0.182120346227E+04 0.18212E+04 -0.38789E+04 1440 0.924E+02
DAV: 2 0.103452950391E+04 -0.78667E+03 -0.76144E+03 2168 0.198E+02
DAV: 3 0.793871648493E+03 -0.24066E+03 -0.23567E+03 2200 0.969E+01
DAV: 4 0.750733317753E+03 -0.43138E+02 -0.42564E+02 1624 0.479E+01
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 5 0.742286404722E+03 -0.84469E+01 -0.83346E+01 1592 0.233E+01 0.282E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 6 0.914218054759E+03 0.17193E+03 -0.49423E+02 1816 0.527E+01 0.589E+02
DAV: 7 0.909123138278E+03 -0.50949E+01 -0.13648E+02 1760 0.338E+01 0.439E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 8 0.897914641778E+03 -0.11208E+02 -0.16522E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.920938079723E+03 0.23023E+02 -0.52495E+01 1736 0.174E+01 0.385E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 10 0.919549379513E+03 -0.13887E+01 -0.12530E+01 1824 0.755E+00 0.360E+02
DAV: 11 0.923131332915E+03 0.35820E+01 -0.31000E+01 2144 0.102E+01 0.269E+02
DAV: 12 0.923334154549E+03 0.20282E+00 -0.14821E+01 1912 0.602E+00 0.377E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 13 0.920264015438E+03 -0.30701E+01 -0.11508E+01 2056 0.481E+00 0.355E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 14 0.920893637926E+03 0.62962E+00 -0.10658E+00 1688 0.209E+00 0.354E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.916379906836E+03 -0.45137E+01 -0.10864E+01 2008 0.362E+00 0.350E+02
DAV: 16 0.915562139931E+03 -0.81777E+00 -0.81477E+00 1936 0.423E+00 0.329E+02
DAV: 17 0.918067488698E+03 0.25053E+01 -0.38841E+01 2016 0.986E+00 0.421E+02
DAV: 18 0.925744413781E+03 0.76769E+01 -0.37266E+01 1528 0.105E+01 0.452E+02
DAV: 19 0.928101726517E+03 0.23573E+01 -0.48240E+00 1896 0.466E+00 0.467E+02
DAV: 20 0.937114355045E+03 0.90126E+01 -0.95466E+00 1776 0.721E+00 0.462E+02
DAV: 21 0.947777078498E+03 0.10663E+02 -0.19736E+01 1480 0.915E+00 0.484E+02
DAV: 22 0.952448058301E+03 0.46710E+01 -0.16690E+00 1976 0.262E+00 0.488E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 23 0.952595303566E+03 0.14725E+00 -0.24484E-01 2072 0.113E+00 0.480E+02
DAV: 24 0.957128763951E+03 0.45335E+01 -0.34873E-01 1656 0.144E+00 0.497E+02
DAV: 25 0.951430812397E+03 -0.56980E+01 -0.11377E+00 1696 0.227E+00 0.489E+02
DAV: 26 0.942188861554E+03 -0.92420E+01 -0.51571E+00 1752 0.453E+00 0.423E+02
DAV: 27 0.934363181019E+03 -0.78257E+01 -0.27052E+01 2080 0.510E+00 0.342E+02
DAV: 28 0.930608638259E+03 -0.37545E+01 -0.17794E+01 1912 0.648E+00 0.321E+02
DAV: 29 0.929286855707E+03 -0.13218E+01 -0.58355E+00 1888 0.300E+00 0.316E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 30 0.929586524596E+03 0.29967E+00 -0.28727E-01 2008 0.112E+00 0.316E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 31 0.930281489993E+03 0.69497E+00 -0.56495E-01 1688 0.158E+00 0.316E+02
DAV: 32 0.931068343311E+03 0.78685E+00 -0.15574E+01 1488 0.619E+00 0.308E+02
DAV: 33 0.935542622379E+03 0.44743E+01 -0.11014E+01 1696 0.551E+00 0.301E+02
DAV: 34 0.935589198481E+03 0.46576E-01 -0.13009E+01 1656 0.610E+00 0.286E+02
DAV: 35 0.934948566206E+03 -0.64063E+00 -0.28747E+00 1888 0.393E+00 0.278E+02
DAV: 36 0.934915490186E+03 -0.33076E-01 -0.27499E-01 1976 0.118E+00 0.278E+02
DAV: 37 0.935656675733E+03 0.74119E+00 -0.11494E-01 1704 0.920E-01 0.276E+02
DAV: 38 0.936938493998E+03 0.12818E+01 -0.18422E-01 1712 0.110E+00 0.274E+02
DAV: 39 0.937722847640E+03 0.78435E+00 -0.34742E-01 1560 0.153E+00 0.275E+02
DAV: 40 0.931761643265E+03 -0.59612E+01 -0.33427E+00 1528 0.450E+00 0.276E+02
DAV: 41 0.930241202492E+03 -0.15204E+01 -0.23154E+00 1648 0.320E+00 0.273E+02
DAV: 42 0.931492185523E+03 0.12510E+01 -0.40590E-01 2056 0.142E+00 0.267E+02
DAV: 43 0.931333882902E+03 -0.15830E+00 -0.26044E-02 1904 0.419E-01 0.267E+02
DAV: 44 0.931712245401E+03 0.37836E+00 -0.29762E-02 1592 0.441E-01 0.267E+02
DAV: 45 0.929359510460E+03 -0.23527E+01 -0.25252E+00 1584 0.298E+00 0.265E+02
DAV: 46 0.933178355098E+03 0.38188E+01 -0.24921E+00 1600 0.346E+00 0.256E+02
DAV: 47 0.933935934082E+03 0.75758E+00 -0.18123E+00 1656 0.289E+00 0.248E+02
DAV: 48 0.931699412306E+03 -0.22365E+01 -0.83436E+00 1672 0.564E+00 0.243E+02
DAV: 49 0.939090447614E+03 0.73910E+01 -0.55564E+00 1720 0.515E+00 0.238E+02
DAV: 50 0.952459455716E+03 0.13369E+02 -0.40671E+02 1472 0.986E+01 0.236E+02
DAV: 51 0.107486206600E+04 0.12240E+03 -0.19831E+02 1528 0.372E+01 0.408E+02
DAV: 52 0.108747799217E+04 0.12616E+02 -0.35927E+01 1840 0.141E+01 0.465E+02
DAV: 53 0.108818683910E+04 0.70885E+00 -0.44441E+00 2128 0.480E+00 0.478E+02
DAV: 54 -0.315066721069E+05 -0.32595E+05 -0.28748E+05 2096 0.614E+02 0.693E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 55 0.118910604521E+04 0.32696E+05 -0.27678E+03 1632 0.361E+01 0.418E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 56 0.119090075612E+04 0.17947E+01 -0.59921E+02 1768 0.523E+01 0.293E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 57 0.114675741969E+04 -0.44143E+02 -0.36820E+02 2008 0.401E+01 0.173E+02
DAV: 58 0.109905832561E+04 -0.47699E+02 -0.13775E+02 1928 0.257E+01 0.245E+02
DAV: 59 -0.815763096622E+03 -0.19148E+04 -0.17737E+04 2360 0.539E+01 0.680E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 60 -0.131307155004E+04 -0.49731E+03 -0.58579E+03 1952 0.143E+02 0.810E+03
DAV: 61 0.111326223538E+04 0.24263E+04 -0.39068E+03 1712 0.631E+01 0.270E+02
DAV: 62 0.989097237427E+03 -0.12416E+03 -0.12532E+03 1936 0.383E+01 0.509E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 63 0.114103823628E+04 0.15194E+03 -0.64822E+02 2160 0.299E+01 0.409E+02
DAV: 64 0.118109583160E+04 0.40058E+02 -0.70851E+01 2072 0.164E+01 0.462E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 65 0.115112100342E+04 -0.29975E+02 -0.22957E+01 1944 0.100E+01 0.439E+02
DAV: 66 0.109923072135E+04 -0.51890E+02 -0.17921E+02 1792 0.294E+01 0.313E+02
DAV: 67 0.108779050165E+04 -0.11440E+02 -0.12932E+02 1760 0.253E+01 0.230E+02
DAV: 68 0.110522785621E+04 0.17437E+02 -0.60351E+01 1920 0.194E+01 0.254E+02
DAV: 69 0.110922963920E+04 0.40018E+01 -0.45105E+02 1880 0.109E+02 0.446E+03
DAV: 70 0.110919970413E+04 -0.29935E-01 -0.29179E+02 1752 0.937E+00 0.250E+02
DAV: 71 0.970053458289E+03 -0.13915E+03 -0.32900E+02 1736 0.342E+01 0.324E+02
DAV: 72 0.984449441697E+03 0.14396E+02 -0.11994E+02 1960 0.217E+01 0.340E+02
DAV: 73 0.100139378554E+04 0.16944E+02 -0.50750E+01 1728 0.151E+01 0.334E+02
DAV: 74 0.100895324541E+04 0.75595E+01 -0.21085E+01 1688 0.110E+01 0.291E+02
DAV: 75 0.100829968383E+04 -0.65356E+00 -0.67933E+00 1944 0.609E+00 0.295E+02
DAV: 76 0.979837052658E+03 -0.28463E+02 -0.30711E+01 1632 0.110E+01 0.288E+02
DAV: 77 0.987189962915E+03 0.73529E+01 -0.11934E+01 1776 0.702E+00 0.278E+02
DAV: 78 0.983822905485E+03 -0.33671E+01 -0.39422E+00 1648 0.396E+00 0.288E+02
DAV: 79 0.983887997133E+03 0.65092E-01 -0.31803E-01 1968 0.108E+00 0.290E+02
DAV: 80 0.982812174772E+03 -0.10758E+01 -0.27839E+00 1648 0.249E+00 0.290E+02
DAV: 81 0.983514750418E+03 0.70258E+00 -0.62609E+01 1616 0.170E+01 0.218E+02
DAV: 82 0.984823075532E+03 0.13083E+01 -0.12591E+01 1840 0.617E+00 0.203E+02
DAV: 83 0.897359331923E+03 -0.87464E+02 -0.67479E+02 2160 0.147E+01 0.380E+03
DAV: 84 0.988645024247E+03 0.91286E+02 -0.62570E+02 1752 0.273E+01 0.296E+02
DAV: 85 0.986902274690E+03 -0.17427E+01 -0.52972E+01 1784 0.114E+01 0.204E+02
DAV: 86 0.516634645527E+03 -0.47027E+03 -0.37627E+03 2136 0.372E+01 0.732E+03
DAV: 87 0.997535789315E+03 0.48090E+03 -0.19102E+03 1864 0.447E+01 0.209E+02
DAV: 88 0.987073521147E+03 -0.10462E+02 -0.75923E+01 1896 0.171E+01 0.170E+02
DAV: 89 0.990966442891E+03 0.38929E+01 -0.29186E+01 1816 0.118E+01 0.166E+02
DAV: 90 -0.130330880557E+05 -0.14024E+05 -0.12573E+05 2104 0.663E+02 0.567E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
-----------------------------------------------------------------------------
| |
| 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 = 16 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-task15000"
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
*****************************