Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
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 SiH O
POSCAR found : 3 types and 35 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 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 0.911538130452E+03 0.91154E+03 -0.38521E+04 696 0.936E+02
DAV: 2 0.284929149043E+03 -0.62661E+03 -0.60071E+03 942 0.181E+02
DAV: 3 0.175914132017E+03 -0.10902E+03 -0.10595E+03 1176 0.641E+01
DAV: 4 0.164048301542E+03 -0.11866E+02 -0.11593E+02 1068 0.227E+01
DAV: 5 0.163481307231E+03 -0.56699E+00 -0.55553E+00 1032 0.537E+00 0.866E+02
DAV: 6 0.172959863524E+03 0.94786E+01 -0.55549E+02 1194 0.577E+01 0.942E+01
DAV: 7 0.109414769290E+03 -0.63545E+02 -0.11145E+03 1143 0.571E+01 0.304E+02
DAV: 8 0.167986541289E+03 0.58572E+02 -0.27262E+02 996 0.444E+01 0.214E+02
DAV: 9 0.193221680920E+03 0.25235E+02 -0.78646E+01 915 0.201E+01 0.125E+02
DAV: 10 0.203935334711E+03 0.10714E+02 -0.14234E+01 933 0.101E+01 0.644E+01
DAV: 11 0.211072889209E+03 0.71376E+01 -0.48792E+01 1023 0.190E+01 0.753E+01
DAV: 12 0.212562336061E+03 0.14894E+01 -0.32540E+01 996 0.917E+00 0.655E+01
DAV: 13 0.214452772806E+03 0.18904E+01 -0.23327E+00 969 0.384E+00 0.543E+01