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 0.112272920699E+04 0.11227E+04 -0.38743E+04 696 0.936E+02
DAV: 2 0.505674093741E+03 -0.61706E+03 -0.59349E+03 960 0.177E+02
DAV: 3 0.350282086370E+03 -0.15539E+03 -0.15023E+03 1311 0.715E+01
DAV: 4 0.331693643500E+03 -0.18588E+02 -0.17963E+02 1095 0.251E+01
DAV: 5 0.330476368611E+03 -0.12173E+01 -0.11888E+01 1086 0.682E+00 0.130E+03
DAV: 6 0.315772533326E+03 -0.14704E+02 -0.17015E+03 1257 0.721E+01 0.228E+02
DAV: 7 0.327509026153E+03 0.11736E+02 -0.20156E+03 1251 0.684E+01 0.198E+02
DAV: 8 0.427928823547E+03 0.10042E+03 -0.79758E+02 1032 0.589E+01 0.229E+02
DAV: 9 0.414285288302E+03 -0.13644E+02 -0.24119E+02 996 0.282E+01 0.167E+02
DAV: 10 0.415991210161E+03 0.17059E+01 -0.96174E+01 1059 0.215E+01 0.200E+02
DAV: 11 0.406600431623E+03 -0.93908E+01 -0.45605E+01 1056 0.159E+01 0.129E+02
DAV: 12 0.400535948883E+03 -0.60645E+01 -0.33862E+01 1005 0.104E+01 0.989E+01
DAV: 13 0.411366672810E+03 0.10831E+02 -0.11080E+02 1068 0.174E+01 0.836E+01
DAV: 14 0.417890751047E+03 0.65241E+01 -0.14978E+01 960 0.771E+00 0.857E+01
DAV: 15 0.419101511813E+03 0.12108E+01 -0.44438E+00 933 0.372E+00 0.736E+01
DAV: 16 0.422915750372E+03 0.38142E+01 -0.10159E+01 1077 0.442E+00 0.685E+01
DAV: 17 0.424531986285E+03 0.16162E+01 -0.11519E+00 879 0.217E+00 0.634E+01
DAV: 18 0.425145788879E+03 0.61380E+00 -0.24980E-01 1131 0.890E-01 0.596E+01