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
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 0.187567568609E+04 0.18757E+04 -0.39269E+04 1424 0.925E+02
DAV: 2 0.102899435457E+04 -0.84668E+03 -0.82128E+03 2216 0.205E+02
DAV: 3 0.759907865321E+03 -0.26909E+03 -0.25984E+03 2320 0.998E+01
DAV: 4 0.696042582907E+03 -0.63865E+02 -0.61716E+02 1960 0.567E+01
DAV: 5 0.679313156384E+03 -0.16729E+02 -0.16069E+02 1928 0.269E+01 0.429E+03
DAV: 6 0.862547068049E+03 0.18323E+03 -0.15702E+03 2000 0.938E+01 0.101E+03
DAV: 7 0.881831735105E+03 0.19285E+02 -0.34078E+02 1832 0.617E+01 0.399E+02
DAV: 8 0.870854771473E+03 -0.10977E+02 -0.40716E+02 1976 0.503E+01 0.461E+02
DAV: 9 0.851103733086E+03 -0.19751E+02 -0.14945E+02 1848 0.246E+01 0.442E+02
DAV: 10 0.819871064122E+03 -0.31233E+02 -0.80529E+02 2128 0.531E+01 0.316E+02
DAV: 11 0.866890197440E+03 0.47019E+02 -0.26303E+02 2040 0.349E+01 0.405E+02
DAV: 12 0.863498435673E+03 -0.33918E+01 -0.73437E+01 1960 0.137E+01 0.395E+02
DAV: 13 0.869933173499E+03 0.64347E+01 -0.11379E+01 2168 0.730E+00 0.383E+02
DAV: 14 0.869612837055E+03 -0.32034E+00 -0.25978E+00 1864 0.284E+00 0.386E+02
DAV: 15 0.854419388824E+03 -0.15193E+02 -0.14178E+01 2232 0.676E+00 0.433E+02
DAV: 16 0.895276446073E+03 0.40857E+02 -0.14853E+02 2304 0.282E+01 0.317E+02
DAV: 17 0.883017014772E+03 -0.12259E+02 -0.24512E+02 2128 0.310E+01 0.457E+02
DAV: 18 0.891201971236E+03 0.81850E+01 -0.80357E+01 1808 0.181E+01 0.528E+02
DAV: 19 0.897586241045E+03 0.63843E+01 -0.31105E+01 1784 0.111E+01 0.442E+02
DAV: 20 0.911070225119E+03 0.13484E+02 -0.36090E+01 2016 0.889E+00 0.358E+02
DAV: 21 0.909774910317E+03 -0.12953E+01 -0.27933E+01 2248 0.972E+00 0.218E+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-task14166"
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
*****************************