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 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.120818425093E+04 0.12082E+04 -0.39162E+04 1408 0.924E+02
DAV: 2 0.456207405252E+03 -0.75198E+03 -0.71867E+03 1936 0.195E+02
DAV: 3 0.289536564214E+03 -0.16667E+03 -0.16289E+03 2496 0.800E+01
DAV: 4 0.276585585927E+03 -0.12951E+02 -0.12709E+02 1960 0.252E+01
DAV: 5 0.275993164299E+03 -0.59242E+00 -0.58898E+00 2064 0.612E+00 0.107E+03
DAV: 6 0.306762260417E+03 0.30769E+02 -0.10907E+03 2584 0.683E+01 0.146E+02
DAV: 7 0.288964284726E+03 -0.17798E+02 -0.12895E+03 2352 0.721E+01 0.290E+02
DAV: 8 0.367122012384E+03 0.78158E+02 -0.33698E+02 2120 0.444E+01 0.291E+02
DAV: 9 0.362285136532E+03 -0.48369E+01 -0.81062E+01 1968 0.176E+01 0.241E+02
DAV: 10 0.361470634115E+03 -0.81450E+00 -0.77486E+00 1976 0.661E+00 0.250E+02
DAV: 11 0.363909206165E+03 0.24386E+01 -0.24362E+00 1880 0.372E+00 0.262E+02
DAV: 12 0.364314812861E+03 0.40561E+00 -0.68335E+00 1944 0.471E+00 0.297E+02
DAV: 13 0.337478295779E+03 -0.26837E+02 -0.95035E+01 1920 0.174E+01 0.267E+02
DAV: 14 0.350089030339E+03 0.12611E+02 -0.23451E+01 1864 0.980E+00 0.247E+02
DAV: 15 0.354471544042E+03 0.43825E+01 -0.24309E+01 2000 0.453E+00 0.251E+02
DAV: 16 0.351907162723E+03 -0.25644E+01 -0.27287E+01 2288 0.915E+00 0.116E+02
DAV: 17 0.358965109622E+03 0.70579E+01 -0.14729E+01 1672 0.650E+00 0.631E+01
DAV: 18 0.361887151037E+03 0.29220E+01 -0.27820E+00 1856 0.360E+00 0.577E+01
DAV: 19 0.369982416310E+03 0.80953E+01 -0.10626E+01 1880 0.481E+00 0.520E+01
DAV: 20 0.373417999584E+03 0.34356E+01 -0.54782E+00 1720 0.497E+00 0.436E+01
DAV: 21 0.373889583218E+03 0.47158E+00 -0.38480E+00 2016 0.227E+00 0.419E+01
DAV: 22 0.373883541759E+03 -0.60415E-02 -0.19217E+00 1680 0.150E+00 0.379E+01
DAV: 23 0.373816066316E+03 -0.67475E-01 -0.33934E-01 1632 0.861E-01 0.363E+01
-----------------------------------------------------------------------------
| |
| 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-task12889"
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
*****************************