Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
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
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 ClH N
POSCAR found : 5 types and 75 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 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.185217886654E+04 0.18522E+04 -0.10102E+05 3123 0.103E+03
DAV: 2 0.673055650007E+02 -0.17849E+04 -0.17088E+04 4014 0.231E+02
DAV: 3 -0.223889849663E+03 -0.29120E+03 -0.28123E+03 3915 0.957E+01
DAV: 4 -0.239057503169E+03 -0.15168E+02 -0.14850E+02 4077 0.226E+01
DAV: 5 -0.239771974774E+03 -0.71447E+00 -0.68800E+00 4455 0.414E+00 0.783E+01
DAV: 6 -0.271054205721E+03 -0.31282E+02 -0.31334E+02 4068 0.392E+01 0.763E+01
DAV: 7 -0.221272606060E+03 0.49782E+02 -0.12574E+02 4239 0.269E+01 0.546E+01
DAV: 8 -0.239769612730E+03 -0.18497E+02 -0.32582E+02 4365 0.338E+01 0.470E+01
DAV: 9 -0.224854338918E+03 0.14915E+02 -0.26428E+02 4383 0.305E+01 0.301E+01
DAV: 10 -0.215237118304E+03 0.96172E+01 -0.12303E+02 4401 0.278E+01 0.413E+01
DAV: 11 -0.209215875721E+03 0.60212E+01 -0.37680E+01 3726 0.110E+01 0.407E+01
DAV: 12 -0.198916235213E+03 0.10300E+02 -0.13737E+01 3582 0.679E+00 0.211E+01
DAV: 13 -0.192868448679E+03 0.60478E+01 -0.76859E+00 3933 0.497E+00 0.246E+01
DAV: 14 -0.192990542127E+03 -0.12209E+00 -0.30143E+01 3942 0.445E+00 0.225E+01
DAV: 15 -0.192482320362E+03 0.50822E+00 -0.18037E+01 4302 0.315E+00 0.184E+01
DAV: 16 -0.190571991502E+03 0.19103E+01 -0.87660E+00 4131 0.321E+00 0.147E+01
DAV: 17 -0.191983205671E+03 -0.14112E+01 -0.14067E+01 3483 0.192E+00 0.279E+01
DAV: 18 -0.189995705397E+03 0.19875E+01 -0.36110E+00 3609 0.111E+00 0.232E+01
DAV: 19 -0.189494607807E+03 0.50110E+00 -0.43149E+00 3555 0.925E-01 0.167E+01
DAV: 20 -0.189571055063E+03 -0.76447E-01 -0.20185E-01 3213 0.520E-01 0.145E+01
DAV: 21 -0.189698653173E+03 -0.12760E+00 -0.25202E+00 3717 0.583E-01 0.112E+01
DAV: 22 -0.189972767323E+03 -0.27411E+00 -0.47147E+00 3465 0.689E-01 0.153E+01
DAV: 23 -0.188968774786E+03 0.10040E+01 -0.95780E-01 3402 0.714E-01 0.196E+01
DAV: 24 -0.189347222784E+03 -0.37845E+00 -0.67256E-01 3249 0.405E-01 0.153E+01
DAV: 25 -0.189068933726E+03 0.27829E+00 -0.16750E-01 3294 0.301E-01 0.138E+01
DAV: 26 -0.188922759635E+03 0.14617E+00 -0.15667E+00 3483 0.586E-01 0.109E+01
DAV: 27 -0.189166941244E+03 -0.24418E+00 -0.32293E-01 3213 0.478E-01 0.116E+01
DAV: 28 -0.188177148781E+03 0.98979E+00 -0.48724E-01 3258 0.583E-01 0.838E+00
DAV: 29 -0.188699491491E+03 -0.52234E+00 -0.43953E-01 3285 0.419E-01 0.867E+00
DAV: 30 -0.189109415540E+03 -0.40992E+00 -0.68799E-02 3213 0.334E-01 0.891E+00
DAV: 31 -0.189183519482E+03 -0.74104E-01 -0.25939E-01 3177 0.209E-01 0.892E+00
DAV: 32 -0.189156659653E+03 0.26860E-01 -0.15359E-01 3177 0.213E-01 0.875E+00
DAV: 33 -0.188994461309E+03 0.16220E+00 -0.95896E-02 3195 0.333E-01 0.877E+00
DAV: 34 -0.189203656462E+03 -0.20920E+00 -0.39908E-01 3195 0.387E-01 0.921E+00
DAV: 35 -0.189267959959E+03 -0.64303E-01 -0.16215E-02 3213 0.302E-01 0.903E+00
DAV: 36 -0.189236164972E+03 0.31795E-01 -0.16719E-01 3375 0.197E-01 0.849E+00