Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 SiO H
POSCAR found : 3 types and 35 ions
NWRITE = 1
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 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...
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 0.821055554439E+03 0.82106E+03 -0.38747E+04 2816 0.925E+02
DAV: 2 0.198418695507E+03 -0.62264E+03 -0.60041E+03 3768 0.175E+02
DAV: 3 0.819746796596E+02 -0.11644E+03 -0.11335E+03 4712 0.663E+01
DAV: 4 0.745799005211E+02 -0.73948E+01 -0.72680E+01 4064 0.194E+01
DAV: 5 0.742215555019E+02 -0.35835E+00 -0.35610E+00 4440 0.443E+00 0.131E+02
DAV: 6 0.104789154515E+03 0.30568E+02 -0.50309E+02 4344 0.475E+01 0.687E+01
DAV: 7 0.553362055999E+02 -0.49453E+02 -0.65764E+02 4248 0.493E+01 0.378E+01
DAV: 8 0.116405482978E+03 0.61069E+02 -0.18812E+02 4128 0.319E+01 0.259E+01
DAV: 9 0.128457594923E+03 0.12052E+02 -0.82525E+01 4248 0.181E+01 0.160E+01
DAV: 10 0.134033109058E+03 0.55755E+01 -0.30435E+01 3736 0.967E+00 0.963E+00
DAV: 11 0.135333003026E+03 0.12999E+01 -0.12040E+01 3984 0.570E+00 0.742E+00
DAV: 12 0.134949746941E+03 -0.38326E+00 -0.66937E+00 4104 0.408E+00 0.744E+00
DAV: 13 0.135718705915E+03 0.76896E+00 -0.11345E+00 3688 0.207E+00 0.570E+00
DAV: 14 0.135172667595E+03 -0.54604E+00 -0.29535E+00 4464 0.305E+00 0.157E+01