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 0 (rank 0, local rank 0, 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 0.177858056603E+04 0.17786E+04 -0.38915E+04 1440 0.922E+02
DAV: 2 0.102692019574E+04 -0.75166E+03 -0.72054E+03 2192 0.191E+02
DAV: 3 0.779917713955E+03 -0.24700E+03 -0.23592E+03 2704 0.871E+01
DAV: 4 0.734535407942E+03 -0.45382E+02 -0.44589E+02 2312 0.407E+01
DAV: 5 0.731684021371E+03 -0.28514E+01 -0.27900E+01 2176 0.106E+01 0.172E+03
DAV: 6 0.762725623235E+03 0.31042E+02 -0.35527E+03 2328 0.121E+02 0.507E+02
DAV: 7 0.880989555359E+03 0.11826E+03 -0.16418E+03 2536 0.756E+01 0.154E+02
DAV: 8 0.949701005505E+03 0.68711E+02 -0.93652E+02 2296 0.538E+01 0.215E+02
DAV: 9 0.901913611687E+03 -0.47787E+02 -0.33215E+02 2104 0.335E+01 0.188E+02
DAV: 10 0.919177649010E+03 0.17264E+02 -0.12809E+02 2088 0.178E+01 0.244E+02
DAV: 11 0.917482750903E+03 -0.16949E+01 -0.14856E+01 1904 0.700E+00 0.304E+02
DAV: 12 0.929626659324E+03 0.12144E+02 -0.11185E+02 2248 0.189E+01 0.369E+02
DAV: 13 0.915394551677E+03 -0.14232E+02 -0.97625E+01 2056 0.215E+01 0.436E+02
DAV: 14 0.923854650957E+03 0.84601E+01 -0.50306E+01 2256 0.135E+01 0.557E+02
DAV: 15 0.914087236798E+03 -0.97674E+01 -0.33061E+01 1840 0.104E+01 0.649E+02
DAV: 16 0.911810733023E+03 -0.22765E+01 -0.77998E+00 2112 0.612E+00 0.672E+02
DAV: 17 0.910737169576E+03 -0.10736E+01 -0.12180E+00 1968 0.268E+00 0.695E+02
DAV: 18 0.916746365237E+03 0.60092E+01 -0.13921E+01 1808 0.690E+00 0.653E+02
DAV: 19 0.916132512790E+03 -0.61385E+00 -0.26091E+00 1872 0.281E+00 0.647E+02
DAV: 20 0.918054741526E+03 0.19222E+01 -0.64785E+00 2024 0.353E+00 0.639E+02
DAV: 21 0.919788740207E+03 0.17340E+01 -0.11222E+01 1648 0.652E+00 0.648E+02
DAV: 22 0.936718037279E+03 0.16929E+02 -0.67390E+01 1664 0.203E+01 0.686E+02
DAV: 23 0.934577957280E+03 -0.21401E+01 -0.60865E+01 1968 0.172E+01 0.844E+02
DAV: 24 0.738940057892E+03 -0.19564E+03 -0.15683E+03 1976 0.393E+01 0.107E+04
DAV: 25 0.953508915827E+03 0.21457E+03 -0.14109E+03 2040 0.414E+01 0.925E+02
DAV: 26 0.901071133975E+03 -0.52438E+02 -0.19100E+02 2088 0.286E+01 0.152E+03
DAV: 27 0.908501868247E+03 0.74307E+01 -0.91203E+01 1920 0.192E+01 0.144E+03
DAV: 28 0.930535902520E+03 0.22034E+02 -0.78655E+01 1904 0.187E+01 0.988E+02
DAV: 29 0.946232721246E+03 0.15697E+02 -0.14492E+01 1824 0.831E+00 0.938E+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 = 11 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-task14818"
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
*****************************