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
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 0.128869705831E+04 0.12887E+04 -0.38348E+04 1408 0.921E+02
DAV: 2 0.630204391766E+03 -0.65849E+03 -0.63323E+03 1960 0.182E+02
DAV: 3 0.501569181047E+03 -0.12864E+03 -0.11935E+03 2288 0.676E+01
DAV: 4 0.478382720834E+03 -0.23186E+02 -0.21563E+02 2288 0.252E+01
DAV: 5 0.476867844447E+03 -0.15149E+01 -0.14998E+01 1920 0.618E+00 0.123E+03
DAV: 6 0.471086387121E+03 -0.57815E+01 -0.17080E+03 2192 0.621E+01 0.480E+02
DAV: 7 0.548932660380E+03 0.77846E+02 -0.27014E+02 2256 0.303E+01 0.249E+02
DAV: 8 0.547917853586E+03 -0.10148E+01 -0.62199E+01 1944 0.154E+01 0.331E+02
DAV: 9 0.547278736929E+03 -0.63912E+00 -0.44839E+00 2328 0.433E+00 0.356E+02
DAV: 10 0.554971549018E+03 0.76928E+01 -0.54846E+00 2240 0.456E+00 0.373E+02
DAV: 11 0.549305056429E+03 -0.56665E+01 -0.14834E+01 1816 0.479E+00 0.385E+02
DAV: 12 0.543129756445E+03 -0.61753E+01 -0.14557E+01 1872 0.559E+00 0.321E+02
DAV: 13 0.548270334011E+03 0.51406E+01 -0.39643E+00 1896 0.327E+00 0.307E+02
DAV: 14 0.556592357104E+03 0.83220E+01 -0.71705E+00 1920 0.475E+00 0.356E+02
DAV: 15 0.557017087106E+03 0.42473E+00 -0.65948E+01 2072 0.138E+01 0.539E+02
DAV: 16 0.564267382722E+03 0.72503E+01 -0.86915E+01 1784 0.207E+01 0.778E+02
DAV: 17 0.563036957920E+03 -0.12304E+01 -0.24006E+01 2360 0.851E+00 0.854E+02
DAV: 18 0.562864342027E+03 -0.17262E+00 -0.69282E+00 2272 0.396E+00 0.877E+02
DAV: 19 0.562823542147E+03 -0.40800E-01 -0.83128E-01 2320 0.132E+00 0.881E+02
DAV: 20 0.563178998423E+03 0.35546E+00 -0.16542E-01 2024 0.864E-01 0.876E+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 = 14 2 16 |
| |
| ----> 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-task14609"
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
*****************************