Using device 0 (rank 0, local rank 0, 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 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 0.182120414377E+04 0.18212E+04 -0.38789E+04 1440 0.924E+02
DAV: 2 0.103453019922E+04 -0.78667E+03 -0.76144E+03 2168 0.198E+02
DAV: 3 0.793872327289E+03 -0.24066E+03 -0.23567E+03 2200 0.969E+01
DAV: 4 0.750733966173E+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 0.742287047081E+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 0.914218725934E+03 0.17193E+03 -0.49423E+02 1816 0.527E+01 0.589E+02
DAV: 7 0.909123785957E+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 0.897915349376E+03 -0.11208E+02 -0.16522E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.920938722353E+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 0.919550033309E+03 -0.13887E+01 -0.12530E+01 1824 0.755E+00 0.360E+02
DAV: 11 0.923132034994E+03 0.35820E+01 -0.31000E+01 2144 0.102E+01 0.269E+02
DAV: 12 0.923334901043E+03 0.20287E+00 -0.14821E+01 1912 0.602E+00 0.377E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 13 0.920264135302E+03 -0.30708E+01 -0.11509E+01 2056 0.481E+00 0.355E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 14 0.920894241877E+03 0.63011E+00 -0.10663E+00 1688 0.209E+00 0.354E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.916377192481E+03 -0.45170E+01 -0.10871E+01 2008 0.362E+00 0.350E+02
DAV: 16 0.915560020883E+03 -0.81717E+00 -0.81359E+00 1936 0.423E+00 0.329E+02
DAV: 17 0.918066792741E+03 0.25068E+01 -0.38831E+01 2016 0.986E+00 0.421E+02
DAV: 18 0.925732527333E+03 0.76657E+01 -0.37205E+01 1528 0.105E+01 0.452E+02
DAV: 19 0.928105932366E+03 0.23734E+01 -0.48599E+00 1896 0.468E+00 0.467E+02
DAV: 20 0.937107316589E+03 0.90014E+01 -0.95470E+00 1776 0.720E+00 0.462E+02
DAV: 21 0.948083899238E+03 0.10977E+02 -0.20432E+01 1480 0.914E+00 0.484E+02
DAV: 22 0.952361658591E+03 0.42778E+01 -0.19965E+00 1920 0.273E+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 0.952393081165E+03 0.31423E-01 -0.22436E-01 2120 0.112E+00 0.480E+02
DAV: 24 0.949916207027E+03 -0.24769E+01 -0.19699E+01 2000 0.184E+00 0.512E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 25 0.960743500256E+03 0.10827E+02 -0.18939E+02 1728 0.112E+01 0.502E+02
DAV: 26 0.958045470498E+03 -0.26980E+01 -0.25899E+00 1816 0.166E+00 0.499E+02
DAV: 27 0.929330610850E+03 -0.28715E+02 -0.19021E+02 2184 0.207E+00 0.565E+02
DAV: 28 0.961252956655E+03 0.31922E+02 -0.96537E+02 1832 0.311E+01 0.478E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 29 0.956467036355E+03 -0.47859E+01 -0.23650E+01 1904 0.593E+00 0.482E+02
DAV: 30 0.955453633955E+03 -0.10134E+01 -0.40159E+00 1968 0.261E+00 0.493E+02
DAV: 31 0.954584666471E+03 -0.86897E+00 -0.85409E-01 1888 0.159E+00 0.481E+02
DAV: 32 0.954809573546E+03 0.22491E+00 -0.15990E-01 2112 0.728E-01 0.480E+02
DAV: 33 0.900565024784E+03 -0.54245E+02 -0.42950E+02 2088 0.129E+00 0.486E+02
DAV: 34 0.961281042397E+03 0.60716E+02 -0.68244E+02 1752 0.181E+01 0.467E+02
DAV: 35 0.956387409923E+03 -0.48936E+01 -0.35336E+01 1936 0.512E+00 0.480E+02
DAV: 36 0.957109486695E+03 0.72208E+00 -0.12938E+01 1960 0.315E+00 0.499E+02
DAV: 37 0.960394546184E+03 0.32851E+01 -0.47013E+00 2000 0.224E+00 0.521E+02
DAV: 38 0.956468166889E+03 -0.39264E+01 -0.13298E+00 1752 0.200E+00 0.491E+02
DAV: 39 0.942612690693E+03 -0.13855E+02 -0.31683E+00 1832 0.392E+00 0.451E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 40 0.940174321736E+03 -0.24384E+01 -0.73928E-01 2040 0.183E+00 0.439E+02
DAV: 41 0.941322887172E+03 0.11486E+01 -0.17276E+00 1768 0.266E+00 0.422E+02
DAV: 42 0.941506053710E+03 0.18317E+00 -0.45910E+00 2000 0.348E+00 0.383E+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: 43 0.941487115018E+03 -0.18939E-01 -0.14242E+00 1672 0.250E+00 0.382E+02
DAV: 44 0.937596245733E+03 -0.38909E+01 -0.78573E+00 1672 0.420E+00 0.353E+02
DAV: 45 0.933134096518E+03 -0.44621E+01 -0.27092E+00 1840 0.319E+00 0.313E+02
DAV: 46 0.933002124199E+03 -0.13197E+00 -0.43917E-01 1992 0.129E+00 0.306E+02
DAV: 47 0.933797463568E+03 0.79534E+00 -0.29305E-01 1592 0.113E+00 0.312E+02
DAV: 48 0.934952235550E+03 0.11548E+01 -0.91890E-01 1544 0.159E+00 0.314E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 49 0.934624194639E+03 -0.32804E+00 -0.39272E-01 1728 0.100E+00 0.313E+02
DAV: 50 0.934255318407E+03 -0.36888E+00 -0.60417E-01 1672 0.108E+00 0.319E+02
DAV: 51 0.105620333669E+04 0.12195E+03 -0.30322E+03 1440 0.557E+02 0.352E+02
DAV: 52 -0.112948224411E+05 -0.12351E+05 -0.10041E+05 2304 0.506E+02 0.247E+03
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: 53 0.111418458307E+04 0.12409E+05 -0.23335E+03 2128 0.164E+02 0.395E+02
DAV: 54 0.103569779701E+04 -0.78487E+02 -0.25708E+02 1792 0.268E+01 0.388E+02
DAV: 55 0.123808249738E+04 0.20238E+03 -0.41053E+03 1696 0.298E+02 0.922E+03
DAV: 56 0.102425204734E+04 -0.21383E+03 -0.90118E+02 1776 0.288E+01 0.507E+02
DAV: 57 0.129777746475E+04 0.27353E+03 -0.47412E+02 1584 0.811E+01 0.461E+02
DAV: 58 0.106781339937E+04 -0.22996E+03 -0.13373E+02 1880 0.228E+01 0.445E+02
DAV: 59 0.118937115749E+04 0.12156E+03 -0.33724E+02 1736 0.693E+01 0.449E+02
DAV: 60 0.110165634699E+04 -0.87715E+02 -0.97757E+00 1968 0.687E+00 0.453E+02
DAV: 61 0.103943888300E+04 -0.62217E+02 -0.78106E+01 1744 0.228E+01 0.376E+02
DAV: 62 0.115694398360E+04 0.11751E+03 -0.50832E+02 1648 0.542E+01 0.491E+02
DAV: 63 0.106188870338E+04 -0.95055E+02 -0.28650E+01 1704 0.114E+01 0.513E+02
DAV: 64 0.106472106179E+04 0.28324E+01 -0.69063E+00 2008 0.555E+00 0.526E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 65 0.106565827474E+04 0.93721E+00 -0.17007E+00 1976 0.276E+00 0.534E+02
DAV: 66 0.105870149246E+04 -0.69568E+01 -0.62520E+01 1632 0.179E+01 0.507E+02
DAV: 67 0.107407507215E+04 0.15374E+02 -0.11516E+01 1768 0.833E+00 0.514E+02
DAV: 68 0.105787226462E+04 -0.16203E+02 -0.16716E+01 1608 0.880E+00 0.518E+02
DAV: 69 0.105623666603E+04 -0.16356E+01 -0.11838E+01 1576 0.655E+00 0.516E+02
DAV: 70 0.104774514159E+04 -0.84915E+01 -0.28304E+00 1696 0.414E+00 0.504E+02
DAV: 71 0.240662291606E+03 -0.80708E+03 -0.55922E+03 2032 0.724E+01 0.588E+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
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 72 0.103186615967E+04 0.79120E+03 -0.97248E+02 1984 0.404E+01 0.390E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 73 0.101047121739E+04 -0.21395E+02 -0.12015E+02 1816 0.210E+01 0.439E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 74 0.100662925444E+04 -0.38420E+01 -0.57020E+01 1848 0.139E+01 0.526E+02
DAV: 75 0.832981237149E+03 -0.17365E+03 -0.98001E+02 2368 0.139E+01 0.573E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 76 0.106914213253E+04 0.23616E+03 -0.91746E+02 1832 0.368E+01 0.493E+02
DAV: 77 0.105617989592E+04 -0.12962E+02 -0.91346E+01 2040 0.172E+01 0.472E+02
DAV: 78 0.105552979503E+04 -0.65010E+00 -0.28712E+01 1856 0.846E+00 0.472E+02
DAV: 79 0.107250282288E+04 0.16973E+02 -0.15172E+02 1656 0.754E+01 0.508E+02
DAV: 80 0.107310899612E+04 0.60617E+00 -0.13656E+01 1640 0.832E+00 0.537E+02
DAV: 81 0.107784108479E+04 0.47321E+01 -0.14853E+01 1664 0.983E+00 0.610E+02
DAV: 82 0.108241591280E+04 0.45748E+01 -0.12365E+01 1816 0.716E+00 0.670E+02
DAV: 83 0.108115582313E+04 -0.12601E+01 -0.50076E+00 1544 0.519E+00 0.672E+02
DAV: 84 0.109402093424E+04 0.12865E+02 -0.10934E+01 1584 0.674E+00 0.665E+02
DAV: 85 0.110064056927E+04 0.66196E+01 -0.13872E+01 1624 0.742E+00 0.674E+02
DAV: 86 0.221773584991E+02 -0.10785E+04 -0.85324E+03 1984 0.309E+01 0.352E+03
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: 87 0.107252825402E+04 0.10504E+04 -0.12166E+03 2080 0.363E+01 0.737E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 88 0.103595748209E+04 -0.36571E+02 -0.14891E+02 1760 0.255E+01 0.680E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 89 0.102340517277E+04 -0.12552E+02 -0.63137E+01 1904 0.152E+01 0.674E+02
DAV: 90 0.102319157611E+04 -0.21360E+00 -0.18611E+01 1928 0.758E+00 0.674E+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-task15088"
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
*****************************