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 0.585688266260E+03 0.58569E+03 -0.38633E+04 696 0.936E+02
DAV: 2 -0.471745622000E+02 -0.63286E+03 -0.61260E+03 888 0.182E+02
DAV: 3 -0.123878386022E+03 -0.76704E+02 -0.73711E+02 942 0.576E+01
DAV: 4 -0.128287722695E+03 -0.44093E+01 -0.43496E+01 1041 0.151E+01
DAV: 5 -0.128464374894E+03 -0.17665E+00 -0.17614E+00 996 0.276E+00 0.234E+01
DAV: 6 -0.132990909160E+03 -0.45265E+01 -0.83988E+01 996 0.172E+01 0.325E+01
DAV: 7 -0.113897851482E+03 0.19093E+02 -0.17917E+01 840 0.817E+00 0.110E+01
DAV: 8 -0.112993157383E+03 0.90469E+00 -0.18341E+01 1005 0.726E+00 0.105E+01
DAV: 9 -0.113336855325E+03 -0.34370E+00 -0.88910E+00 978 0.642E+00 0.278E+01
DAV: 10 -0.114367012608E+03 -0.10302E+01 -0.50221E+01 771 0.346E+00 0.113E+01
DAV: 11 -0.111639101517E+03 0.27279E+01 -0.15901E+00 825 0.259E+00 0.911E+00
DAV: 12 -0.111610605961E+03 0.28496E-01 -0.41595E+00 897 0.147E+00 0.192E+01
DAV: 13 -0.112200202353E+03 -0.58960E+00 -0.36398E+01 906 0.892E-01 0.973E+00
DAV: 14 -0.111637808327E+03 0.56239E+00 -0.62058E-02 753 0.626E-01 0.957E+00
DAV: 15 -0.111146674453E+03 0.49113E+00 -0.31748E-01 816 0.564E-01 0.275E+00