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 0.141898201590E+04 0.14190E+04 -0.38851E+04 1408 0.923E+02
DAV: 2 0.712332638447E+03 -0.70665E+03 -0.67285E+03 1952 0.187E+02
DAV: 3 0.501232187463E+03 -0.21110E+03 -0.20652E+03 2592 0.846E+01
DAV: 4 0.481549410694E+03 -0.19683E+02 -0.19475E+02 1976 0.293E+01
DAV: 5 0.480753805765E+03 -0.79560E+00 -0.79245E+00 2200 0.688E+00 0.183E+03
DAV: 6 0.571268499235E+03 0.90515E+02 -0.86976E+02 2200 0.718E+01 0.216E+02
DAV: 7 0.524030517337E+03 -0.47238E+02 -0.96885E+02 2264 0.614E+01 0.350E+02
DAV: 8 0.618014452925E+03 0.93984E+02 -0.50248E+02 2120 0.467E+01 0.262E+02
DAV: 9 0.605320821575E+03 -0.12694E+02 -0.15585E+02 2024 0.236E+01 0.255E+02
DAV: 10 0.613317763347E+03 0.79969E+01 -0.25015E+01 1968 0.116E+01 0.191E+02
DAV: 11 0.617050702373E+03 0.37329E+01 -0.34791E+01 2192 0.128E+01 0.191E+02
DAV: 12 0.609285747596E+03 -0.77650E+01 -0.90843E+01 2360 0.162E+01 0.211E+02
DAV: 13 0.618523191232E+03 0.92374E+01 -0.59638E+01 1968 0.109E+01 0.321E+02
DAV: 14 0.614960376783E+03 -0.35628E+01 -0.10516E+01 2048 0.647E+00 0.348E+02
DAV: 15 0.614166880777E+03 -0.79350E+00 -0.11658E+00 1888 0.245E+00 0.360E+02
DAV: 16 0.617096305474E+03 0.29294E+01 -0.30137E+00 2144 0.287E+00 0.318E+02
DAV: 17 0.613627331406E+03 -0.34690E+01 -0.37733E+00 2136 0.326E+00 0.334E+02
DAV: 18 0.611710363245E+03 -0.19170E+01 -0.19122E+00 2096 0.293E+00 0.345E+02
DAV: 19 0.615310190088E+03 0.35998E+01 -0.45088E+01 1728 0.114E+01 0.286E+02
DAV: 20 0.622143940240E+03 0.68338E+01 -0.92821E+00 2152 0.691E+00 0.266E+02
DAV: 21 0.625888404071E+03 0.37445E+01 -0.35852E+00 2248 0.391E+00 0.232E+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-task14865"
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
*****************************