Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 1 (rank 1, local rank 1, 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 0.775491297863E+03 0.77549E+03 -0.38476E+04 696 0.935E+02
DAV: 2 0.187385796873E+03 -0.58811E+03 -0.57027E+03 900 0.173E+02
DAV: 3 0.941230096611E+02 -0.93263E+02 -0.91072E+02 1158 0.622E+01
DAV: 4 0.881255867268E+02 -0.59974E+01 -0.58295E+01 1059 0.171E+01
DAV: 5 0.876930973061E+02 -0.43249E+00 -0.40556E+00 1131 0.408E+00 0.380E+02
DAV: 6 0.117536957348E+03 0.29844E+02 -0.29537E+02 1161 0.351E+01 0.183E+02
DAV: 7 0.890327872798E+02 -0.28504E+02 -0.25779E+02 1050 0.386E+01 0.347E+01
DAV: 8 0.994559708046E+02 0.10423E+02 -0.28650E+02 1203 0.337E+01 0.477E+01
DAV: 9 0.121622442978E+03 0.22166E+02 -0.10500E+02 1122 0.227E+01 0.291E+01
DAV: 10 0.122832902074E+03 0.12105E+01 -0.29454E+01 942 0.863E+00 0.241E+01
DAV: 11 0.122659783541E+03 -0.17312E+00 -0.83353E+00 942 0.356E+00 0.208E+01
DAV: 12 0.122862526022E+03 0.20274E+00 -0.48496E-01 978 0.136E+00 0.172E+01
DAV: 13 0.122691968357E+03 -0.17056E+00 -0.39068E+00 1032 0.261E+00 0.142E+01
DAV: 14 0.123259771499E+03 0.56780E+00 -0.48311E+00 987 0.242E+00 0.115E+01
DAV: 15 0.123278816723E+03 0.19045E-01 -0.13911E+00 996 0.193E+00 0.768E+00
DAV: 16 0.123358523460E+03 0.79707E-01 -0.78697E-01 1059 0.140E+00 0.285E+00
DAV: 17 0.123301351473E+03 -0.57172E-01 -0.31591E-01 969 0.827E-01 0.360E+00