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 0.120054648032E+04 0.12005E+04 -0.38852E+04 696 0.936E+02
DAV: 2 0.567290956819E+03 -0.63326E+03 -0.61460E+03 900 0.178E+02
DAV: 3 0.447532693335E+03 -0.11976E+03 -0.11627E+03 1131 0.697E+01
DAV: 4 0.434072590121E+03 -0.13460E+02 -0.11186E+02 1095 0.228E+01
DAV: 5 0.432174268526E+03 -0.18983E+01 -0.18091E+01 1086 0.605E+00 0.899E+02
DAV: 6 0.448016236754E+03 0.15842E+02 -0.95467E+02 1080 0.510E+01 0.219E+02
DAV: 7 0.272295062773E+03 -0.17572E+03 -0.28499E+03 1290 0.765E+01 0.392E+02
DAV: 8 0.453215636906E+03 0.18092E+03 -0.77174E+02 1068 0.657E+01 0.243E+02
DAV: 9 0.473586259706E+03 0.20371E+02 -0.21612E+02 960 0.311E+01 0.135E+02
DAV: 10 0.487574917461E+03 0.13989E+02 -0.12088E+02 978 0.211E+01 0.755E+01
DAV: 11 0.492181627097E+03 0.46067E+01 -0.40951E+01 906 0.128E+01 0.610E+01
DAV: 12 0.490194429493E+03 -0.19872E+01 -0.46145E+00 951 0.508E+00 0.492E+01
DAV: 13 0.488523563384E+03 -0.16709E+01 -0.23466E+01 969 0.871E+00 0.603E+01
DAV: 14 0.486716431463E+03 -0.18071E+01 -0.14597E+01 933 0.633E+00 0.421E+01
DAV: 15 0.486575946748E+03 -0.14048E+00 -0.38962E+01 1095 0.125E+01 0.415E+01
DAV: 16 0.490023527925E+03 0.34476E+01 -0.11040E+01 870 0.790E+00 0.635E+01
DAV: 17 0.491370971331E+03 0.13474E+01 -0.30385E+00 996 0.350E+00 0.802E+01
DAV: 18 0.484913309003E+03 -0.64577E+01 -0.23662E+01 1158 0.850E+00 0.929E+01