Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, 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 0.141170671546E+04 0.14117E+04 -0.39721E+04 2816 0.926E+02
DAV: 2 0.589713204124E+03 -0.82199E+03 -0.78803E+03 4120 0.201E+02
DAV: 3 0.354169767639E+03 -0.23554E+03 -0.22849E+03 5096 0.923E+01
DAV: 4 0.323664843369E+03 -0.30505E+02 -0.29197E+02 4824 0.355E+01
DAV: 5 0.321136091699E+03 -0.25288E+01 -0.24433E+01 4336 0.996E+00 0.174E+03
DAV: 6 0.395728095536E+03 0.74592E+02 -0.20017E+03 5040 0.102E+02 0.395E+02
DAV: 7 0.472617765445E+03 0.76890E+02 -0.44271E+02 4008 0.602E+01 0.169E+02
DAV: 8 0.473458931669E+03 0.84117E+00 -0.18705E+02 4000 0.293E+01 0.277E+02
DAV: 9 0.473869529777E+03 0.41060E+00 -0.15286E+01 4536 0.897E+00 0.262E+02
DAV: 10 0.472405623450E+03 -0.14639E+01 -0.85584E+00 3992 0.618E+00 0.284E+02
DAV: 11 0.446552621968E+03 -0.25853E+02 -0.96147E+01 3760 0.127E+01 0.396E+02
DAV: 12 0.428610024969E+03 -0.17943E+02 -0.58450E+01 3608 0.147E+01 0.496E+02
DAV: 13 0.426984141631E+03 -0.16259E+01 -0.95494E+01 3440 0.219E+01 0.520E+02
DAV: 14 0.447416299919E+03 0.20432E+02 -0.13230E+02 3696 0.160E+01 0.444E+02
DAV: 15 0.463395652302E+03 0.15979E+02 -0.14418E+01 3736 0.110E+01 0.345E+02
DAV: 16 0.466024102962E+03 0.26285E+01 -0.65196E+00 3952 0.499E+00 0.300E+02
DAV: 17 0.464843591938E+03 -0.11805E+01 -0.12692E+00 3344 0.267E+00 0.316E+02
DAV: 18 0.465831590662E+03 0.98800E+00 -0.39118E-01 3784 0.122E+00 0.321E+02
DAV: 19 0.469215830207E+03 0.33842E+01 -0.67273E-01 3560 0.174E+00 0.310E+02
DAV: 20 0.482973567925E+03 0.13758E+02 -0.11662E+01 4032 0.740E+00 0.248E+02
DAV: 21 0.483063918761E+03 0.90351E-01 -0.78368E+00 3968 0.501E+00 0.212E+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-task15961"
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
*****************************