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
Using device 2 (rank 2, local rank 2, 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 0.793871648491E+03 -0.24066E+03 -0.23567E+03 2200 0.969E+01
DAV: 4 0.750733317754E+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 0.909123138288E+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 0.897914641728E+03 -0.11208E+02 -0.16522E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.920938079735E+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 0.919549379521E+03 -0.13887E+01 -0.12530E+01 1824 0.755E+00 0.360E+02
DAV: 11 0.923131332960E+03 0.35820E+01 -0.31000E+01 2144 0.102E+01 0.269E+02
DAV: 12 0.923334154629E+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 0.920264014951E+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 0.920893638043E+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 0.916379905177E+03 -0.45137E+01 -0.10864E+01 2008 0.362E+00 0.350E+02
DAV: 16 0.915562138167E+03 -0.81777E+00 -0.81477E+00 1936 0.423E+00 0.329E+02
DAV: 17 0.918067485445E+03 0.25053E+01 -0.38841E+01 2016 0.986E+00 0.421E+02
DAV: 18 0.925744408031E+03 0.76769E+01 -0.37266E+01 1528 0.105E+01 0.452E+02
DAV: 19 0.928101740010E+03 0.23573E+01 -0.48241E+00 1896 0.466E+00 0.467E+02
DAV: 20 0.937114347520E+03 0.90126E+01 -0.95466E+00 1776 0.721E+00 0.462E+02
DAV: 21 0.947777700768E+03 0.10663E+02 -0.19738E+01 1480 0.915E+00 0.484E+02
DAV: 22 0.952448028832E+03 0.46703E+01 -0.16695E+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 0.952595236781E+03 0.14721E+00 -0.24477E-01 2072 0.113E+00 0.480E+02
DAV: 24 0.957127642387E+03 0.45324E+01 -0.34870E-01 1656 0.144E+00 0.497E+02
DAV: 25 0.951430808985E+03 -0.56968E+01 -0.11376E+00 1696 0.227E+00 0.489E+02
DAV: 26 0.942188492311E+03 -0.92423E+01 -0.51568E+00 1752 0.453E+00 0.423E+02
DAV: 27 0.934370114107E+03 -0.78184E+01 -0.26998E+01 2080 0.510E+00 0.342E+02
DAV: 28 0.930604949272E+03 -0.37652E+01 -0.17747E+01 1912 0.647E+00 0.321E+02
DAV: 29 0.929285494163E+03 -0.13195E+01 -0.58409E+00 1888 0.300E+00 0.316E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 30 0.929595679689E+03 0.31019E+00 -0.28924E-01 2000 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 0.930295147782E+03 0.69947E+00 -0.54019E-01 1680 0.155E+00 0.316E+02
DAV: 32 0.931233930704E+03 0.93878E+00 -0.17434E+01 1488 0.651E+00 0.307E+02
DAV: 33 0.935782129631E+03 0.45482E+01 -0.10881E+01 1720 0.539E+00 0.300E+02
DAV: 34 0.936213457489E+03 0.43133E+00 -0.12933E+01 1640 0.623E+00 0.285E+02
DAV: 35 0.935750205398E+03 -0.46325E+00 -0.24283E+00 1920 0.361E+00 0.277E+02
DAV: 36 0.935734407927E+03 -0.15797E-01 -0.22033E-01 1904 0.108E+00 0.277E+02
DAV: 37 0.936649000571E+03 0.91459E+00 -0.12140E-01 1832 0.912E-01 0.275E+02
DAV: 38 0.938026231112E+03 0.13772E+01 -0.15732E-01 1648 0.100E+00 0.273E+02
DAV: 39 0.937817858392E+03 -0.20837E+00 -0.20759E-01 1576 0.120E+00 0.275E+02
DAV: 40 0.926811641222E+03 -0.11006E+02 -0.91565E+00 1544 0.588E+00 0.274E+02
DAV: 41 0.924775697149E+03 -0.20359E+01 -0.96934E+00 1632 0.406E+00 0.271E+02
DAV: 42 0.924611474013E+03 -0.16422E+00 -0.72789E-01 1816 0.150E+00 0.272E+02
DAV: 43 0.925466398101E+03 0.85492E+00 -0.97414E-01 1488 0.190E+00 0.271E+02
DAV: 44 0.927501116220E+03 0.20347E+01 -0.41862E+00 1600 0.334E+00 0.269E+02
DAV: 45 0.927721222300E+03 0.22011E+00 -0.80446E-01 1944 0.110E+00 0.268E+02
DAV: 46 0.927869177298E+03 0.14795E+00 -0.58792E-01 1584 0.147E+00 0.269E+02
DAV: 47 0.925168639337E+03 -0.27005E+01 -0.48141E+00 1568 0.354E+00 0.274E+02
DAV: 48 0.926216922254E+03 0.10483E+01 -0.73852E+00 1512 0.415E+00 0.273E+02
DAV: 49 0.928163912425E+03 0.19470E+01 -0.10971E+01 1464 0.635E+00 0.268E+02
DAV: 50 0.928069453488E+03 -0.94459E-01 -0.48916E-01 2040 0.115E+00 0.266E+02
DAV: 51 0.117368294815E+04 0.24561E+03 -0.74451E+02 1544 0.683E+01 0.414E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 52 0.175333148079E+04 0.57965E+03 -0.11366E+02 1880 0.464E+01 0.411E+02
DAV: 53 0.129725317946E+04 -0.45608E+03 -0.26304E+02 1696 0.541E+01 0.369E+02
DAV: 54 0.174144365385E+04 0.44419E+03 -0.35726E+01 1608 0.226E+01 0.378E+02
DAV: 55 0.122332234153E+04 -0.51812E+03 -0.37182E+01 2104 0.891E+00 0.468E+02
DAV: 56 -0.940913652809E+04 -0.10632E+05 -0.10703E+05 2288 0.363E+02 0.126E+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
DAV: 57 -0.536602942897E+04 0.40431E+04 -0.13501E+04 1984 0.358E+02 0.146E+04
-----------------------------------------------------------------------------
| |
| 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-task15108"
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
*****************************