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 0.109567639548E+04 0.10957E+04 -0.39182E+04 696 0.936E+02
DAV: 2 0.369412992784E+03 -0.72626E+03 -0.70004E+03 1032 0.190E+02
DAV: 3 0.216707282222E+03 -0.15271E+03 -0.14934E+03 1122 0.809E+01
DAV: 4 0.204336092782E+03 -0.12371E+02 -0.12072E+02 1077 0.256E+01
DAV: 5 0.203732685041E+03 -0.60341E+00 -0.58958E+00 1059 0.547E+00 0.662E+02
DAV: 6 0.249875835958E+03 0.46143E+02 -0.87586E+02 1176 0.648E+01 0.136E+02
DAV: 7 0.178166251484E+03 -0.71710E+02 -0.16750E+03 1149 0.805E+01 0.138E+02
DAV: 8 0.303328046391E+03 0.12516E+03 -0.78083E+02 1026 0.561E+01 0.638E+01
DAV: 9 0.296393434270E+03 -0.69346E+01 -0.18663E+02 1032 0.280E+01 0.406E+01
DAV: 10 0.295505478020E+03 -0.88796E+00 -0.28399E+01 987 0.108E+01 0.425E+01
DAV: 11 0.295909703391E+03 0.40423E+00 -0.10920E+01 1059 0.434E+00 0.354E+01
DAV: 12 0.296244595905E+03 0.33489E+00 -0.98710E-01 1032 0.189E+00 0.325E+01