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 0.846371528598E+03 0.84637E+03 -0.38734E+04 696 0.936E+02
DAV: 2 0.212395042896E+03 -0.63398E+03 -0.61328E+03 897 0.179E+02
DAV: 3 0.107011315768E+03 -0.10538E+03 -0.10228E+03 1113 0.665E+01
DAV: 4 0.100261252477E+03 -0.67501E+01 -0.66372E+01 1005 0.193E+01
DAV: 5 0.998887666712E+02 -0.37249E+00 -0.36589E+00 1104 0.436E+00 0.350E+02
DAV: 6 0.132890703272E+03 0.33002E+02 -0.20490E+02 945 0.361E+01 0.117E+02
DAV: 7 0.767095638783E+02 -0.56181E+02 -0.25264E+02 1053 0.492E+01 0.114E+02
DAV: 8 0.115060670511E+03 0.38351E+02 -0.13185E+02 981 0.303E+01 0.281E+01
DAV: 9 0.131800402084E+03 0.16740E+02 -0.55172E+01 969 0.170E+01 0.255E+01
DAV: 10 0.140451578057E+03 0.86512E+01 -0.27627E+01 852 0.128E+01 0.116E+01
DAV: 11 0.142000918344E+03 0.15493E+01 -0.12155E+01 906 0.746E+00 0.150E+01
DAV: 12 0.141922738883E+03 -0.78179E-01 -0.18762E+00 897 0.257E+00 0.122E+01
DAV: 13 0.141281710785E+03 -0.64103E+00 -0.16085E+00 1068 0.302E+00 0.845E+00
DAV: 14 0.142505450475E+03 0.12237E+01 -0.20076E+00 1122 0.414E+00 0.239E+01
DAV: 15 0.142647368516E+03 0.14192E+00 -0.18580E+00 960 0.246E+00 0.207E+01
DAV: 16 0.142776854475E+03 0.12949E+00 -0.14451E+00 1194 0.203E+00 0.158E+01
DAV: 17 0.142790656002E+03 0.13802E-01 -0.15247E-01 852 0.916E-01 0.116E+01
DAV: 18 0.142765302479E+03 -0.25354E-01 -0.14547E-01 1104 0.884E-01 0.696E+00