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 0.953727350490E+03 0.95373E+03 -0.39372E+04 696 0.936E+02
DAV: 2 0.250390751463E+03 -0.70334E+03 -0.68120E+03 915 0.188E+02
DAV: 3 0.116020521799E+03 -0.13437E+03 -0.13118E+03 1149 0.731E+01
DAV: 4 0.108046471616E+03 -0.79741E+01 -0.78512E+01 996 0.216E+01
DAV: 5 0.107682234172E+03 -0.36424E+00 -0.36250E+00 1095 0.444E+00 0.739E+01
DAV: 6 0.157057178216E+03 0.49375E+02 -0.49361E+02 1035 0.483E+01 0.505E+01
DAV: 7 0.166150378739E+03 0.90932E+01 -0.36404E+02 1053 0.328E+01 0.284E+01
DAV: 8 0.177814028379E+03 0.11664E+02 -0.12288E+02 990 0.224E+01 0.193E+01
DAV: 9 0.183842277725E+03 0.60282E+01 -0.51006E+01 951 0.168E+01 0.103E+01
DAV: 10 0.182242319833E+03 -0.16000E+01 -0.31401E+01 996 0.973E+00 0.239E+01
DAV: 11 0.185798967125E+03 0.35566E+01 -0.25839E+01 969 0.607E+00 0.583E+00
DAV: 12 0.186174702019E+03 0.37573E+00 -0.27853E+00 852 0.331E+00 0.472E+00
DAV: 13 0.186454368532E+03 0.27967E+00 -0.12136E+00 1023 0.227E+00 0.252E+00
DAV: 14 0.186524586101E+03 0.70218E-01 -0.60371E-01 861 0.133E+00 0.166E+00
DAV: 15 0.186531769517E+03 0.71834E-02 -0.25707E-01 834 0.908E-01 0.100E+00
DAV: 16 0.186534986664E+03 0.32171E-02 -0.10063E-01 978 0.543E-01 0.968E-01
DAV: 17 0.186533861052E+03 -0.11256E-02 -0.82440E-02 1005 0.363E-01 0.861E-01
DAV: 18 0.186533303725E+03 -0.55733E-03 -0.43795E-02 1158 0.334E-01 0.708E-01
DAV: 19 0.186534310160E+03 0.10064E-02 -0.12119E-02 771 0.190E-01 0.173E-01