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
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 0.102479473426E+04 0.10248E+04 -0.38844E+04 1408 0.922E+02
DAV: 2 0.318574012148E+03 -0.70622E+03 -0.68025E+03 2000 0.185E+02
DAV: 3 0.153115212082E+03 -0.16546E+03 -0.16117E+03 2600 0.766E+01
DAV: 4 0.136853963373E+03 -0.16261E+02 -0.15816E+02 2136 0.252E+01
DAV: 5 0.136084375095E+03 -0.76959E+00 -0.75836E+00 2232 0.586E+00 0.668E+02
DAV: 6 0.203676373327E+03 0.67592E+02 -0.11016E+03 2160 0.723E+01 0.126E+02
DAV: 7 0.200080794097E+03 -0.35956E+01 -0.50869E+02 2024 0.478E+01 0.982E+01
DAV: 8 0.247699415095E+03 0.47619E+02 -0.21145E+02 2072 0.360E+01 0.105E+02
DAV: 9 0.243060679652E+03 -0.46387E+01 -0.47872E+01 1952 0.130E+01 0.910E+01
DAV: 10 0.237626034666E+03 -0.54346E+01 -0.36649E+01 2248 0.127E+01 0.100E+02
DAV: 11 0.239150463261E+03 0.15244E+01 -0.44779E+01 1872 0.110E+01 0.118E+02
DAV: 12 0.227283702904E+03 -0.11867E+02 -0.24612E+01 2048 0.125E+01 0.146E+02
DAV: 13 0.156278060448E+03 -0.71006E+02 -0.23366E+02 1952 0.377E+01 0.243E+02
DAV: 14 0.153642446592E+03 -0.26356E+01 -0.49061E+01 1712 0.153E+01 0.255E+02
DAV: 15 0.157043090072E+03 0.34006E+01 -0.12270E+01 1808 0.885E+00 0.233E+02
DAV: 16 0.169325441291E+03 0.12282E+02 -0.74994E+00 2032 0.573E+00 0.212E+02
DAV: 17 0.183764329605E+03 0.14439E+02 -0.13047E+01 1696 0.945E+00 0.179E+02
DAV: 18 0.190942071742E+03 0.71777E+01 -0.16381E+01 2280 0.481E+00 0.155E+02
DAV: 19 0.202385018473E+03 0.11443E+02 -0.44385E+00 1944 0.488E+00 0.136E+02
DAV: 20 0.206375816262E+03 0.39908E+01 -0.15270E+00 2024 0.301E+00 0.126E+02
DAV: 21 0.213557163990E+03 0.71813E+01 -0.14882E+00 1912 0.270E+00 0.122E+02
DAV: 22 0.224643280989E+03 0.11086E+02 -0.57140E+00 1904 0.557E+00 0.115E+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-task14807"
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
*****************************