Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 ClH N
POSCAR found : 5 types and 75 ions
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 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.215215215581E+04 0.21522E+04 -0.10219E+05 3168 0.103E+03
DAV: 2 0.303249414347E+03 -0.18489E+04 -0.17784E+04 3987 0.240E+02
DAV: 3 0.461678997586E+01 -0.29863E+03 -0.28781E+03 3915 0.976E+01
DAV: 4 -0.105240066672E+02 -0.15141E+02 -0.14843E+02 3915 0.230E+01
DAV: 5 -0.111572274306E+02 -0.63322E+00 -0.62862E+00 4230 0.420E+00 0.105E+02
DAV: 6 -0.135622661952E+01 0.98010E+01 -0.32947E+02 4545 0.469E+01 0.710E+01
DAV: 7 -0.521046716470E+02 -0.50748E+02 -0.38212E+02 4671 0.533E+01 0.522E+01
DAV: 8 0.111859324204E+02 0.63291E+02 -0.39682E+02 4824 0.520E+01 0.429E+01
DAV: 9 0.361843785402E+02 0.24998E+02 -0.24358E+02 4698 0.353E+01 0.371E+01
DAV: 10 0.540573716956E+02 0.17873E+02 -0.15639E+02 3933 0.197E+01 0.232E+01
DAV: 11 0.643380387788E+02 0.10281E+02 -0.51780E+01 3906 0.156E+01 0.314E+01
DAV: 12 0.623418308884E+02 -0.19962E+01 -0.12367E+01 3438 0.679E+00 0.176E+01
DAV: 13 0.654045374226E+02 0.30627E+01 -0.86634E+00 4338 0.532E+00 0.129E+01
DAV: 14 0.661066704021E+02 0.70213E+00 -0.76630E+00 4599 0.479E+00 0.196E+01
DAV: 15 0.663452636668E+02 0.23859E+00 -0.14261E+01 4374 0.421E+00 0.123E+01
DAV: 16 0.674518459807E+02 0.11066E+01 -0.22293E+00 3645 0.321E+00 0.732E+00
DAV: 17 0.675519091099E+02 0.10006E+00 -0.25361E+00 3852 0.167E+00 0.115E+01
DAV: 18 0.675781965638E+02 0.26287E-01 -0.10566E-01 3429 0.576E-01 0.122E+01
DAV: 19 0.677185147032E+02 0.14032E+00 -0.32922E-01 4851 0.600E-01 0.859E+00
DAV: 20 0.676249891283E+02 -0.93526E-01 -0.59870E-01 3753 0.402E-01 0.929E+00
DAV: 21 0.680504211064E+02 0.42543E+00 -0.46207E-01 4176 0.666E-01 0.114E+01
DAV: 22 0.679766398421E+02 -0.73781E-01 -0.14529E+00 3537 0.339E-01 0.783E+00
DAV: 23 0.682767287848E+02 0.30009E+00 -0.26657E-01 3168 0.467E-01 0.692E+00
DAV: 24 0.681057199584E+02 -0.17101E+00 -0.57817E+00 4824 0.824E-01 0.188E+01
DAV: 25 0.679323755105E+02 -0.17334E+00 -0.29161E+00 3168 0.483E-01 0.819E+00
DAV: 26 0.680854530885E+02 0.15308E+00 -0.33009E-02 3339 0.245E-01 0.926E+00
DAV: 27 0.683101253196E+02 0.22467E+00 -0.33553E-01 4545 0.175E-01 0.812E+00
DAV: 28 0.681587047080E+02 -0.15142E+00 -0.45090E-02 3204 0.212E-01 0.853E+00
DAV: 29 0.679311133697E+02 -0.22759E+00 -0.23054E-01 3645 0.272E-01 0.702E+00
DAV: 30 0.679223630027E+02 -0.87504E-02 -0.24763E-02 3330 0.172E-01 0.677E+00
DAV: 31 0.676976216098E+02 -0.22474E+00 -0.13562E-01 3456 0.400E-01 0.779E+00
DAV: 32 0.677323705210E+02 0.34749E-01 -0.57249E-03 3186 0.167E-01 0.783E+00
DAV: 33 0.677169166784E+02 -0.15454E-01 -0.15666E-01 3933 0.231E-01 0.707E+00
DAV: 34 0.681048063481E+02 0.38789E+00 -0.12937E-01 3366 0.427E-01 0.787E+00
DAV: 35 0.679253938953E+02 -0.17941E+00 -0.26873E-02 3213 0.197E-01 0.805E+00