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 0.216267226699E+04 0.21627E+04 -0.38480E+04 2816 0.926E+02
DAV: 2 0.147131759312E+04 -0.69135E+03 -0.66342E+03 4216 0.187E+02
DAV: 3 0.128946619854E+04 -0.18185E+03 -0.17601E+03 4880 0.769E+01
DAV: 4 0.125392962396E+04 -0.35537E+02 -0.34511E+02 4264 0.351E+01
DAV: 5 0.125223501447E+04 -0.16946E+01 -0.16781E+01 3976 0.923E+00 0.325E+03
DAV: 6 0.126305139376E+04 0.10816E+02 -0.16049E+03 4616 0.760E+01 0.949E+02
DAV: 7 0.119859869050E+04 -0.64453E+02 -0.28576E+03 4856 0.698E+01 0.689E+02
DAV: 8 0.133017724812E+04 0.13158E+03 -0.26291E+03 5232 0.761E+01 0.298E+02
DAV: 9 0.137243993845E+04 0.42263E+02 -0.13177E+03 4624 0.640E+01 0.225E+02
DAV: 10 0.138557981361E+04 0.13140E+02 -0.27834E+02 4008 0.359E+01 0.370E+02
DAV: 11 0.138558962357E+04 0.98100E-02 -0.41077E+01 4064 0.126E+01 0.379E+02
DAV: 12 0.137797454294E+04 -0.76151E+01 -0.10275E+01 4672 0.526E+00 0.482E+02
DAV: 13 0.137599496649E+04 -0.19796E+01 -0.61272E+01 4360 0.121E+01 0.261E+02
DAV: 14 0.138886891390E+04 0.12874E+02 -0.77105E+01 4288 0.137E+01 0.329E+02
DAV: 15 0.138924713291E+04 0.37822E+00 -0.17362E+01 4048 0.711E+00 0.330E+02
DAV: 16 0.138964027570E+04 0.39314E+00 -0.27227E+00 4080 0.279E+00 0.321E+02
DAV: 17 0.138964542599E+04 0.51503E-02 -0.23952E-01 4744 0.922E-01 0.331E+02
DAV: 18 0.139032580629E+04 0.68038E+00 -0.17914E+01 4416 0.484E+00 0.343E+02
DAV: 19 0.139096461747E+04 0.63881E+00 -0.17605E+00 3784 0.240E+00 0.367E+02
DAV: 20 0.139099047951E+04 0.25862E-01 -0.25535E-01 5048 0.857E-01 0.365E+02
DAV: 21 0.139190734765E+04 0.91687E+00 -0.89100E-01 4560 0.148E+00 0.353E+02
DAV: 22 0.139146738615E+04 -0.43996E+00 -0.30091E-01 3936 0.819E-01 0.348E+02
DAV: 23 0.139071308382E+04 -0.75430E+00 -0.13384E+00 4040 0.163E+00 0.341E+02
DAV: 24 0.139055992888E+04 -0.15315E+00 -0.23916E-01 3696 0.889E-01 0.349E+02
DAV: 25 0.139035706267E+04 -0.20287E+00 -0.27953E-01 4336 0.845E-01 0.348E+02
DAV: 26 0.138988543747E+04 -0.47163E+00 -0.37762E-01 4328 0.109E+00 0.348E+02
DAV: 27 0.139003232090E+04 0.14688E+00 -0.54912E-01 3296 0.117E+00 0.346E+02
DAV: 28 0.139032342119E+04 0.29110E+00 -0.27603E-01 3400 0.879E-01 0.344E+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-task16502"
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
*****************************