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
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
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 0.182120340702E+04 0.18212E+04 -0.38789E+04 1440 0.924E+02
DAV: 2 0.103452946197E+04 -0.78667E+03 -0.76144E+03 2168 0.198E+02
DAV: 3 0.793871613297E+03 -0.24066E+03 -0.23567E+03 2200 0.969E+01
DAV: 4 0.750733283451E+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 0.742286371150E+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 0.914218016426E+03 0.17193E+03 -0.49423E+02 1816 0.527E+01 0.589E+02
DAV: 7 0.909123099936E+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 0.897914605847E+03 -0.11208E+02 -0.16522E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.920938037581E+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 0.919549337544E+03 -0.13887E+01 -0.12530E+01 1824 0.755E+00 0.360E+02
DAV: 11 0.923131293651E+03 0.35820E+01 -0.31000E+01 2144 0.102E+01 0.269E+02
DAV: 12 0.923334114842E+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 0.920263993478E+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 0.920893606802E+03 0.62961E+00 -0.10658E+00 1688 0.209E+00 0.354E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.916379934680E+03 -0.45137E+01 -0.10863E+01 2008 0.362E+00 0.350E+02
DAV: 16 0.915562160030E+03 -0.81777E+00 -0.81479E+00 1936 0.423E+00 0.329E+02
DAV: 17 0.918067465966E+03 0.25053E+01 -0.38842E+01 2016 0.986E+00 0.421E+02
DAV: 18 0.925744533519E+03 0.76771E+01 -0.37266E+01 1528 0.105E+01 0.452E+02
DAV: 19 0.928101631231E+03 0.23571E+01 -0.48236E+00 1896 0.466E+00 0.467E+02
DAV: 20 0.937114377874E+03 0.90127E+01 -0.95465E+00 1776 0.721E+00 0.462E+02
DAV: 21 0.947761805029E+03 0.10647E+02 -0.19712E+01 1488 0.915E+00 0.484E+02
DAV: 22 0.952448795155E+03 0.46870E+01 -0.16585E+00 1976 0.261E+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 0.952595922549E+03 0.14713E+00 -0.24657E-01 2056 0.113E+00 0.480E+02
DAV: 24 0.957134847476E+03 0.45389E+01 -0.34776E-01 1664 0.144E+00 0.497E+02
DAV: 25 0.951410407423E+03 -0.57244E+01 -0.11444E+00 1696 0.228E+00 0.489E+02
DAV: 26 0.942176047232E+03 -0.92344E+01 -0.51449E+00 1752 0.452E+00 0.423E+02
DAV: 27 0.931856338635E+03 -0.10320E+02 -0.46746E+01 2160 0.514E+00 0.348E+02
DAV: 28 0.933616664365E+03 0.17603E+01 -0.38659E+01 1888 0.935E+00 0.328E+02
DAV: 29 0.930059937185E+03 -0.35567E+01 -0.88241E+00 1816 0.515E+00 0.318E+02
DAV: 30 0.929401515171E+03 -0.65842E+00 -0.10870E+00 1968 0.179E+00 0.315E+02
DAV: 31 0.929212249192E+03 -0.18927E+00 -0.11849E-01 1960 0.732E-01 0.314E+02
DAV: 32 0.928170525026E+03 -0.10417E+01 -0.12048E+01 1576 0.654E+00 0.300E+02
DAV: 33 0.928618251479E+03 0.44773E+00 -0.54970E+00 1728 0.418E+00 0.291E+02
DAV: 34 0.936951628903E+03 0.83334E+01 -0.13028E+01 1720 0.661E+00 0.282E+02
DAV: 35 0.936789317828E+03 -0.16231E+00 -0.29725E+00 1728 0.387E+00 0.271E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 36 0.937047866751E+03 0.25855E+00 -0.10440E+00 1944 0.227E+00 0.273E+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: 37 0.936611456052E+03 -0.43641E+00 -0.11183E-01 1952 0.897E-01 0.274E+02
DAV: 38 0.937373317244E+03 0.76186E+00 -0.86093E-02 1728 0.745E-01 0.274E+02
DAV: 39 0.934639628718E+03 -0.27337E+01 -0.12587E+00 1632 0.238E+00 0.272E+02
DAV: 40 0.931747300032E+03 -0.28923E+01 -0.11643E+00 1648 0.233E+00 0.266E+02
DAV: 41 0.929655945823E+03 -0.20914E+01 -0.81489E-01 1904 0.157E+00 0.268E+02
DAV: 42 0.934049970478E+03 0.43940E+01 -0.34521E+00 1552 0.364E+00 0.269E+02
DAV: 43 0.942039907082E+03 0.79899E+01 -0.36408E+00 1848 0.423E+00 0.266E+02
DAV: 44 0.945762594888E+03 0.37227E+01 -0.26048E+00 1992 0.290E+00 0.264E+02
DAV: 45 0.947341488771E+03 0.15789E+01 -0.54071E-01 2152 0.132E+00 0.261E+02
DAV: 46 0.984748601704E+03 0.37407E+02 -0.41880E+03 1408 0.877E+02 0.166E+03
DAV: 47 0.947951886190E+03 -0.36797E+02 -0.17958E+02 1488 0.170E+01 0.259E+02
DAV: 48 0.949807948620E+03 0.18561E+01 -0.10853E+01 1520 0.590E+00 0.256E+02
DAV: 49 0.957174533858E+03 0.73666E+01 -0.35127E+00 1672 0.420E+00 0.250E+02
DAV: 50 0.962188633601E+03 0.50141E+01 -0.15669E+00 1704 0.302E+00 0.244E+02
DAV: 51 0.107617968734E+04 0.11399E+03 -0.19028E+02 1480 0.353E+01 0.201E+02
DAV: 52 0.105987803762E+04 -0.16302E+02 -0.83335E+01 1664 0.184E+01 0.206E+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-task15104"
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
*****************************