Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
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 C F H
POSCAR found : 3 types and 12 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 40 x 40 x 50...
creating 32 CUFFT plans with grid size 40 x 40 x 50...
creating 32 CUFFT plans with grid size 40 x 40 x 50...
creating 32 CUFFT plans with grid size 40 x 40 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.764097207489E+03 0.76410E+03 -0.25163E+04 832 0.964E+02
DAV: 2 0.220105394802E+03 -0.54399E+03 -0.52291E+03 952 0.286E+02
DAV: 3 0.124716687416E+03 -0.95389E+02 -0.94027E+02 792 0.130E+02
DAV: 4 0.121998246170E+03 -0.27184E+01 -0.26450E+01 800 0.219E+01
DAV: 5 0.121942330801E+03 -0.55915E-01 -0.55593E-01 832 0.300E+00 0.590E+01
DAV: 6 0.138141478886E+03 0.16199E+02 -0.34381E+01 832 0.385E+01 0.364E+01
DAV: 7 0.137437405040E+03 -0.70407E+00 -0.56160E+01 752 0.332E+01 0.172E+01
DAV: 8 0.141830157247E+03 0.43928E+01 -0.15087E+01 856 0.181E+01 0.748E+00
DAV: 9 0.142690388858E+03 0.86023E+00 -0.24582E+00 760 0.936E+00 0.310E+00
DAV: 10 0.142803721102E+03 0.11333E+00 -0.50029E-01 896 0.324E+00 0.148E+00
DAV: 11 0.142782886338E+03 -0.20835E-01 -0.46064E-01 824 0.239E+00 0.351E+00
DAV: 12 0.142749930186E+03 -0.32956E-01 -0.16735E+00 760 0.189E+00 0.261E+00
DAV: 13 0.142789162815E+03 0.39233E-01 -0.10787E-01 768 0.120E+00 0.212E+00
DAV: 14 0.142808786147E+03 0.19623E-01 -0.19332E-01 840 0.104E+00 0.131E+00
DAV: 15 0.142810118782E+03 0.13326E-02 -0.15803E-02 768 0.520E-01 0.283E-01
DAV: 16 0.142797754260E+03 -0.12365E-01 -0.56675E-02 832 0.412E-01 0.128E+00
DAV: 17 0.142803480970E+03 0.57267E-02 -0.53026E-02 752 0.325E-01 0.260E-01
DAV: 18 0.142794062863E+03 -0.94181E-02 -0.20972E-02 720 0.320E-01 0.118E+00
DAV: 19 0.142799544724E+03 0.54819E-02 -0.41243E-02 832 0.302E-01 0.403E-01
DAV: 20 0.142796197586E+03 -0.33471E-02 -0.91991E-03 768 0.156E-01 0.269E-01
DAV: 21 0.142795694343E+03 -0.50324E-03 -0.54190E-04 776 0.863E-02 0.161E-01
DAV: 22 0.142795026322E+03 -0.66802E-03 -0.42086E-03 832 0.928E-02 0.335E-01
DAV: 23 0.142795324137E+03 0.29782E-03 -0.17401E-03 704 0.659E-02 0.245E-02
DAV: 24 0.142795022420E+03 -0.30172E-03 -0.59407E-05 664 0.304E-02 0.338E-02
DAV: 25 0.142794958823E+03 -0.63597E-04 -0.27912E-05 512 0.155E-02 0.986E-03