Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, 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 SiO H
POSCAR found : 3 types and 36 ions
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.655375616736E+03 0.65538E+03 -0.41117E+04 3456 0.801E+02
DAV: 2 -0.244439579505E+02 -0.67982E+03 -0.63969E+03 4608 0.165E+02
DAV: 3 -0.118509503019E+03 -0.94066E+02 -0.90164E+02 4653 0.566E+01
DAV: 4 -0.123121256929E+03 -0.46118E+01 -0.45690E+01 4941 0.141E+01
DAV: 5 -0.123282552815E+03 -0.16130E+00 -0.16117E+00 5094 0.258E+00 0.298E+01
DAV: 6 -0.982978106490E+02 0.24985E+02 -0.11403E+02 4284 0.315E+01 0.343E+01
DAV: 7 -0.897477786407E+02 0.85500E+01 -0.58025E+01 4293 0.172E+01 0.172E+01
DAV: 8 -0.857286253240E+02 0.40192E+01 -0.12451E+01 4059 0.982E+00 0.126E+01
DAV: 9 -0.878630671990E+02 -0.21344E+01 -0.90014E+00 4680 0.948E+00 0.153E+01
DAV: 10 -0.889224091414E+02 -0.10593E+01 -0.12842E+01 4122 0.515E+00 0.652E+00
DAV: 11 -0.911538624150E+02 -0.22315E+01 -0.31553E+00 3897 0.414E+00 0.873E+00
DAV: 12 -0.940608717527E+02 -0.29070E+01 -0.31284E+00 4383 0.368E+00 0.419E+00
DAV: 13 -0.957757744314E+02 -0.17149E+01 -0.11147E+00 3798 0.236E+00 0.364E+00
DAV: 14 -0.989543202223E+02 -0.31785E+01 -0.15050E+00 4032 0.259E+00 0.280E+00
DAV: 15 -0.104341004267E+03 -0.53867E+01 -0.43752E+00 3906 0.393E+00 0.213E+00