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
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 0.141101281935E+04 0.14110E+04 -0.39386E+04 1448 0.923E+02
DAV: 2 0.674720083943E+03 -0.73629E+03 -0.70679E+03 2104 0.188E+02
DAV: 3 0.503877929240E+03 -0.17084E+03 -0.16524E+03 2456 0.809E+01
DAV: 4 0.490931812206E+03 -0.12946E+02 -0.12611E+02 2080 0.241E+01
DAV: 5 0.490175550479E+03 -0.75626E+00 -0.73914E+00 2288 0.560E+00 0.260E+03
DAV: 6 0.525834367516E+03 0.35659E+02 -0.14992E+03 2120 0.771E+01 0.102E+03
DAV: 7 0.180862124091E+03 -0.34497E+03 -0.57793E+03 2688 0.109E+02 0.112E+03
DAV: 8 0.646706627159E+03 0.46584E+03 -0.23422E+03 2272 0.913E+01 0.843E+02
DAV: 9 0.593421672864E+03 -0.53285E+02 -0.49860E+02 2088 0.418E+01 0.366E+02
DAV: 10 0.598646933667E+03 0.52253E+01 -0.47573E+01 1952 0.133E+01 0.274E+02
DAV: 11 0.600495836943E+03 0.18489E+01 -0.35117E+00 2072 0.403E+00 0.257E+02
DAV: 12 0.607651783302E+03 0.71559E+01 -0.31057E+01 2096 0.884E+00 0.369E+02
DAV: 13 0.600370493268E+03 -0.72813E+01 -0.99791E+01 2224 0.177E+01 0.672E+02
DAV: 14 0.608085333767E+03 0.77148E+01 -0.99367E+01 2008 0.190E+01 0.106E+03
DAV: 15 0.616501813517E+03 0.84165E+01 -0.56126E+01 1888 0.129E+01 0.110E+03
DAV: 16 0.613172079698E+03 -0.33297E+01 -0.72194E+00 1944 0.503E+00 0.112E+03
DAV: 17 0.609965011502E+03 -0.32071E+01 -0.13297E+00 2056 0.231E+00 0.114E+03
DAV: 18 0.607990626638E+03 -0.19744E+01 -0.57023E+00 1808 0.395E+00 0.112E+03
DAV: 19 0.616781890350E+03 0.87913E+01 -0.99806E+00 2296 0.582E+00 0.958E+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-task14268"
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
*****************************