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 0.182120343992E+04 0.18212E+04 -0.38789E+04 1440 0.924E+02
DAV: 2 0.103452948999E+04 -0.78667E+03 -0.76144E+03 2168 0.198E+02
DAV: 3 0.793871637835E+03 -0.24066E+03 -0.23567E+03 2200 0.969E+01
DAV: 4 0.750733306755E+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 0.742286393672E+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 0.914218040732E+03 0.17193E+03 -0.49423E+02 1816 0.527E+01 0.589E+02
DAV: 7 0.909123124637E+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 0.897914636361E+03 -0.11208E+02 -0.16522E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.920938064486E+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 0.919549364510E+03 -0.13887E+01 -0.12530E+01 1824 0.755E+00 0.360E+02
DAV: 11 0.923131319973E+03 0.35820E+01 -0.31000E+01 2144 0.102E+01 0.269E+02
DAV: 12 0.923334144437E+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 0.920263970657E+03 -0.30702E+01 -0.11508E+01 2056 0.481E+00 0.355E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 14 0.920893620318E+03 0.62965E+00 -0.10659E+00 1688 0.209E+00 0.354E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.916379703547E+03 -0.45139E+01 -0.10864E+01 2008 0.362E+00 0.350E+02
DAV: 16 0.915561977140E+03 -0.81773E+00 -0.81471E+00 1936 0.423E+00 0.329E+02
DAV: 17 0.918067411765E+03 0.25054E+01 -0.38841E+01 2016 0.986E+00 0.421E+02
DAV: 18 0.925743936252E+03 0.76765E+01 -0.37265E+01 1528 0.105E+01 0.452E+02
DAV: 19 0.928101786628E+03 0.23579E+01 -0.48248E+00 1896 0.466E+00 0.467E+02
DAV: 20 0.937114408675E+03 0.90126E+01 -0.95472E+00 1776 0.721E+00 0.462E+02
DAV: 21 0.947816629160E+03 0.10702E+02 -0.19800E+01 1480 0.915E+00 0.484E+02
DAV: 22 0.952448136743E+03 0.46315E+01 -0.16952E+00 1960 0.263E+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 0.952587601104E+03 0.13946E+00 -0.24196E-01 2072 0.113E+00 0.480E+02
DAV: 24 0.957513586575E+03 0.49260E+01 -0.37076E-01 1680 0.148E+00 0.498E+02
DAV: 25 0.951352283903E+03 -0.61613E+01 -0.11371E+00 1696 0.231E+00 0.489E+02
DAV: 26 0.932008654911E+03 -0.19344E+02 -0.48425E+01 2120 0.476E+00 0.416E+02
DAV: 27 0.941250257956E+03 0.92416E+01 -0.82981E+01 1640 0.119E+01 0.388E+02
DAV: 28 0.931274539619E+03 -0.99757E+01 -0.60934E+00 1720 0.475E+00 0.346E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 29 0.930409200722E+03 -0.86534E+00 -0.21439E+00 2112 0.229E+00 0.338E+02
DAV: 30 0.930134446931E+03 -0.27475E+00 -0.88344E-01 1648 0.180E+00 0.338E+02
DAV: 31 0.931476129044E+03 0.13417E+01 -0.48220E+00 1664 0.391E+00 0.339E+02
DAV: 32 0.929985405160E+03 -0.14907E+01 -0.62780E+00 1632 0.481E+00 0.322E+02
DAV: 33 0.931660198366E+03 0.16748E+01 -0.75769E+00 1584 0.562E+00 0.323E+02
DAV: 34 0.932113456241E+03 0.45326E+00 -0.23555E+00 1888 0.312E+00 0.320E+02
DAV: 35 0.932219514537E+03 0.10606E+00 -0.90666E-01 1728 0.196E+00 0.315E+02
DAV: 36 0.932731229482E+03 0.51171E+00 -0.42367E-01 1768 0.126E+00 0.313E+02
DAV: 37 0.932295851964E+03 -0.43538E+00 -0.46937E-01 1712 0.140E+00 0.310E+02
DAV: 38 0.930091625357E+03 -0.22042E+01 -0.47526E+00 1656 0.394E+00 0.295E+02
DAV: 39 0.930067512567E+03 -0.24113E-01 -0.21993E-01 1856 0.967E-01 0.293E+02
DAV: 40 0.929692563947E+03 -0.37495E+00 -0.12324E+00 1576 0.234E+00 0.296E+02
DAV: 41 0.929205087274E+03 -0.48748E+00 -0.92481E-01 1680 0.170E+00 0.298E+02
DAV: 42 0.927972266105E+03 -0.12328E+01 -0.15042E+00 1688 0.214E+00 0.291E+02
DAV: 43 0.927194958081E+03 -0.77731E+00 -0.13162E+00 1544 0.195E+00 0.293E+02
DAV: 44 0.928179562621E+03 0.98460E+00 -0.51898E+00 1632 0.370E+00 0.285E+02
DAV: 45 0.930495713100E+03 0.23162E+01 -0.30541E+00 1744 0.304E+00 0.283E+02
DAV: 46 0.931148623146E+03 0.65291E+00 -0.82572E-01 2032 0.136E+00 0.285E+02
DAV: 47 0.931977234376E+03 0.82861E+00 -0.35875E-01 1728 0.121E+00 0.287E+02
DAV: 48 0.933934443694E+03 0.19572E+01 -0.54817E+00 1544 0.303E+00 0.279E+02
DAV: 49 0.936699777468E+03 0.27653E+01 -0.54731E+00 1648 0.392E+00 0.269E+02
DAV: 50 0.937530832919E+03 0.83106E+00 -0.10073E+00 1848 0.187E+00 0.270E+02
DAV: 51 0.103963114092E+04 0.10210E+03 -0.25600E+02 1512 0.401E+01 0.324E+02
DAV: 52 0.103438050447E+04 -0.52506E+01 -0.36370E+01 1888 0.140E+01 0.369E+02
DAV: 53 0.103378339042E+04 -0.59711E+00 -0.33257E+00 2296 0.472E+00 0.377E+02
DAV: 54 0.103491126059E+04 0.11279E+01 -0.82425E-01 1920 0.219E+00 0.380E+02
DAV: 55 0.103506246257E+04 0.15120E+00 -0.65428E-01 1984 0.128E+00 0.383E+02
DAV: 56 0.106445823455E+04 0.29396E+02 -0.18469E+02 1584 0.313E+01 0.446E+02
DAV: 57 0.105555168673E+04 -0.89065E+01 -0.50492E+01 2096 0.118E+01 0.515E+02
DAV: 58 0.105489291889E+04 -0.65877E+00 -0.97470E+00 2136 0.535E+00 0.480E+02
DAV: 59 0.109255137313E+04 0.37658E+02 -0.44692E+03 1600 0.266E+02 0.460E+02
DAV: 60 -0.156422548837E+05 -0.16735E+05 -0.16009E+05 2152 0.341E+01 0.103E+04
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: 61 0.869561277054E+03 0.16512E+05 -0.52861E+03 2096 0.120E+02 0.260E+03
-----------------------------------------------------------------------------
| |
| 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-task15096"
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
*****************************