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 0.112368106899E+04 0.11237E+04 -0.38426E+04 1408 0.922E+02
DAV: 2 0.476275178990E+03 -0.64741E+03 -0.61878E+03 1968 0.179E+02
DAV: 3 0.312787546808E+03 -0.16349E+03 -0.16015E+03 2544 0.757E+01
DAV: 4 0.297313397274E+03 -0.15474E+02 -0.15162E+02 2144 0.258E+01
DAV: 5 0.296415554395E+03 -0.89784E+00 -0.88963E+00 2336 0.663E+00 0.183E+03
DAV: 6 0.346663081712E+03 0.50248E+02 -0.89892E+02 2384 0.660E+01 0.310E+02
DAV: 7 0.271318049505E+03 -0.75345E+02 -0.10778E+03 2336 0.660E+01 0.426E+02
DAV: 8 0.393468994583E+03 0.12215E+03 -0.68534E+02 2192 0.523E+01 0.347E+02
DAV: 9 0.376114226005E+03 -0.17355E+02 -0.21498E+02 1968 0.266E+01 0.255E+02
DAV: 10 0.361699423273E+03 -0.14415E+02 -0.32676E+01 1912 0.120E+01 0.205E+02
DAV: 11 0.379068034137E+03 0.17369E+02 -0.10715E+02 2064 0.193E+01 0.225E+02
DAV: 12 0.370988135191E+03 -0.80799E+01 -0.73784E+01 1976 0.163E+01 0.348E+02
DAV: 13 0.361319015296E+03 -0.96691E+01 -0.95180E+01 2216 0.179E+01 0.437E+02
DAV: 14 0.355638419411E+03 -0.56806E+01 -0.59589E+01 2008 0.115E+01 0.469E+02
DAV: 15 0.356683462283E+03 0.10450E+01 -0.25905E+01 2008 0.807E+00 0.515E+02
DAV: 16 0.363878818550E+03 0.71954E+01 -0.63878E+00 1832 0.587E+00 0.466E+02
DAV: 17 0.353987084072E+03 -0.98917E+01 -0.58113E+00 1928 0.386E+00 0.517E+02
DAV: 18 0.359700951928E+03 0.57139E+01 -0.93376E+00 1752 0.642E+00 0.405E+02
DAV: 19 0.382374529130E+03 0.22674E+02 -0.27528E+01 2200 0.108E+01 0.241E+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-task14195"
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
*****************************