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
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 0.134473497660E+04 0.13447E+04 -0.38257E+04 1424 0.923E+02
DAV: 2 0.728344693878E+03 -0.61639E+03 -0.59236E+03 1912 0.176E+02
DAV: 3 0.570756327062E+03 -0.15759E+03 -0.14870E+03 2576 0.692E+01
DAV: 4 0.541179077661E+03 -0.29577E+02 -0.28781E+02 2168 0.317E+01
DAV: 5 0.539405200608E+03 -0.17739E+01 -0.17631E+01 2040 0.861E+00 0.137E+03
DAV: 6 0.491463612791E+03 -0.47942E+02 -0.25278E+03 2480 0.938E+01 0.480E+02
DAV: 7 0.593046469495E+03 0.10158E+03 -0.12212E+03 2488 0.654E+01 0.293E+02
DAV: 8 0.655453068738E+03 0.62407E+02 -0.45454E+02 2160 0.446E+01 0.315E+02
DAV: 9 0.639222519546E+03 -0.16231E+02 -0.15906E+02 2112 0.244E+01 0.408E+02
DAV: 10 0.580049825541E+03 -0.59173E+02 -0.10937E+02 2136 0.276E+01 0.466E+02
DAV: 11 0.559892698514E+03 -0.20157E+02 -0.43931E+01 1896 0.152E+01 0.471E+02
DAV: 12 0.639697554780E+03 0.79805E+02 -0.17307E+02 2160 0.323E+01 0.334E+02
DAV: 13 0.636860375025E+03 -0.28372E+01 -0.10012E+02 2112 0.192E+01 0.326E+02
DAV: 14 0.636866077767E+03 0.57027E-02 -0.21718E+01 1992 0.945E+00 0.263E+02
DAV: 15 0.639016187248E+03 0.21501E+01 -0.21110E+01 2232 0.594E+00 0.270E+02
DAV: 16 0.639295284753E+03 0.27910E+00 -0.13505E+00 1992 0.232E+00 0.229E+02
DAV: 17 0.638722611178E+03 -0.57267E+00 -0.19127E-01 2312 0.993E-01 0.235E+02
DAV: 18 0.638975261429E+03 0.25265E+00 -0.64768E-01 2208 0.189E+00 0.228E+02
DAV: 19 0.639047366269E+03 0.72105E-01 -0.19658E-01 1792 0.842E-01 0.219E+02
DAV: 20 0.639423360334E+03 0.37599E+00 -0.44851E-01 2472 0.697E-01 0.215E+02
DAV: 21 0.639400105323E+03 -0.23255E-01 -0.53007E-02 1776 0.328E-01 0.216E+02
DAV: 22 0.640466471607E+03 0.10664E+01 -0.25189E+00 2120 0.346E+00 0.202E+02
DAV: 23 0.641914546279E+03 0.14481E+01 -0.23539E+00 1984 0.303E+00 0.220E+02
DAV: 24 0.644536416528E+03 0.26219E+01 -0.44288E+00 2008 0.309E+00 0.251E+02
DAV: 25 0.645562277969E+03 0.10259E+01 -0.24351E+00 1912 0.308E+00 0.269E+02
DAV: 26 0.645203056810E+03 -0.35922E+00 -0.13636E+00 1680 0.191E+00 0.269E+02
DAV: 27 0.644530092453E+03 -0.67296E+00 -0.24315E+00 1720 0.206E+00 0.271E+02
DAV: 28 0.644470206079E+03 -0.59886E-01 -0.10883E-01 1976 0.734E-01 0.270E+02
DAV: 29 0.643647803158E+03 -0.82240E+00 -0.78887E-01 1872 0.152E+00 0.260E+02
DAV: 30 0.642994450981E+03 -0.65335E+00 -0.74186E-01 2064 0.125E+00 0.248E+02
DAV: 31 0.644891294029E+03 0.18968E+01 -0.91356E+00 1720 0.477E+00 0.254E+02
DAV: 32 0.644952204598E+03 0.60911E-01 -0.50412E-01 2112 0.126E+00 0.261E+02
DAV: 33 0.646354018835E+03 0.14018E+01 -0.14503E+00 1784 0.216E+00 0.266E+02
DAV: 34 0.646019331918E+03 -0.33469E+00 -0.12119E+00 1856 0.244E+00 0.277E+02
DAV: 35 0.644794844707E+03 -0.12245E+01 -0.13048E+00 1984 0.186E+00 0.279E+02
DAV: 36 0.644269637070E+03 -0.52521E+00 -0.12830E+01 1896 0.590E+00 0.256E+02
DAV: 37 0.644672178141E+03 0.40254E+00 -0.30141E+00 2240 0.339E+00 0.239E+02
DAV: 38 0.644703040457E+03 0.30862E-01 -0.42886E-01 2040 0.165E+00 0.229E+02
DAV: 39 0.644691646158E+03 -0.11394E-01 -0.98132E-01 2072 0.193E+00 0.224E+02
DAV: 40 0.643936615828E+03 -0.75503E+00 -0.28853E+00 1696 0.278E+00 0.218E+02
DAV: 41 0.643973319055E+03 0.36703E-01 -0.27023E-01 2168 0.104E+00 0.211E+02
DAV: 42 0.643909767379E+03 -0.63552E-01 -0.20058E-02 2296 0.293E-01 0.211E+02
DAV: 43 0.644030815706E+03 0.12105E+00 -0.12590E-01 1704 0.720E-01 0.211E+02
DAV: 44 0.644424967346E+03 0.39415E+00 -0.59290E-01 1904 0.135E+00 0.209E+02
DAV: 45 0.644791890664E+03 0.36692E+00 -0.17502E-01 1800 0.817E-01 0.211E+02
DAV: 46 0.645010532291E+03 0.21864E+00 -0.73239E-02 1712 0.600E-01 0.211E+02
DAV: 47 0.645010434897E+03 -0.97395E-04 -0.91300E-03 2160 0.205E-01 0.212E+02
DAV: 48 0.644978640505E+03 -0.31794E-01 -0.16467E-02 1880 0.211E-01 0.211E+02
DAV: 49 0.645051233039E+03 0.72593E-01 -0.76908E-01 1680 0.165E+00 0.209E+02
DAV: 50 0.644936041775E+03 -0.11519E+00 -0.43507E-01 1768 0.134E+00 0.205E+02
DAV: 51 0.458451700823E+03 -0.18648E+03 -0.19213E+03 1984 0.771E+01 0.476E+02
DAV: 52 0.762130094022E+03 0.30368E+03 -0.13921E+03 1984 0.428E+01 0.415E+02
DAV: 53 0.748004275323E+03 -0.14126E+02 -0.62679E+01 2064 0.149E+01 0.385E+02
DAV: 54 0.729412734118E+03 -0.18592E+02 -0.28411E+01 2064 0.110E+01 0.361E+02
DAV: 55 0.725651331925E+03 -0.37614E+01 -0.51921E+00 2424 0.438E+00 0.343E+02
DAV: 56 0.691637144357E+03 -0.34014E+02 -0.16933E+02 1984 0.259E+01 0.173E+02
DAV: 57 0.716515469283E+03 0.24878E+02 -0.80818E+01 2048 0.191E+01 0.249E+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-task14136"
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
*****************************