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 0.600455097168E+03 0.60046E+03 -0.38417E+04 696 0.935E+02
DAV: 2 0.919083554400E+01 -0.59126E+03 -0.57278E+03 960 0.172E+02
DAV: 3 -0.769837037906E+02 -0.86175E+02 -0.84423E+02 951 0.612E+01
DAV: 4 -0.821088313027E+02 -0.51251E+01 -0.50586E+01 1068 0.167E+01
DAV: 5 -0.823012784887E+02 -0.19245E+00 -0.19108E+00 1050 0.310E+00 0.364E+01
DAV: 6 -0.574463606182E+02 0.24855E+02 -0.20095E+02 1059 0.294E+01 0.212E+01
DAV: 7 -0.609939340189E+02 -0.35476E+01 -0.11449E+02 1041 0.219E+01 0.169E+01
DAV: 8 -0.522270639310E+02 0.87669E+01 -0.63238E+01 1041 0.150E+01 0.101E+01
DAV: 9 -0.520907006898E+02 0.13636E+00 -0.30397E+01 1041 0.898E+00 0.743E+00
DAV: 10 -0.505994483134E+02 0.14913E+01 -0.19412E+01 969 0.652E+00 0.566E+00
DAV: 11 -0.501548681803E+02 0.44458E+00 -0.11868E+01 1032 0.379E+00 0.337E+00
DAV: 12 -0.497810698883E+02 0.37380E+00 -0.13655E+00 987 0.196E+00 0.180E+00
DAV: 13 -0.497652906105E+02 0.15779E-01 -0.70989E-01 978 0.113E+00 0.150E+00
DAV: 14 -0.497155399925E+02 0.49751E-01 -0.26364E-01 960 0.680E-01 0.753E-01
DAV: 15 -0.497138497600E+02 0.16902E-02 -0.73156E-02 960 0.442E-01 0.451E-01
DAV: 16 -0.497144309370E+02 -0.58118E-03 -0.31279E-02 1005 0.290E-01 0.241E-01
DAV: 17 -0.497148689677E+02 -0.43803E-03 -0.81086E-03 987 0.163E-01 0.119E-01
DAV: 18 -0.497156359197E+02 -0.76695E-03 -0.20159E-03 924 0.957E-02 0.746E-02
DAV: 19 -0.497163984024E+02 -0.76248E-03 -0.77983E-04 762 0.674E-02 0.345E-02