Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
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
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 0.885472710072E+03 0.88547E+03 -0.38587E+04 696 0.936E+02
DAV: 2 0.283630211928E+03 -0.60184E+03 -0.58206E+03 924 0.177E+02
DAV: 3 0.178936357560E+03 -0.10469E+03 -0.98944E+02 1140 0.615E+01
DAV: 4 0.165968076655E+03 -0.12968E+02 -0.12640E+02 1095 0.222E+01
DAV: 5 0.165445334488E+03 -0.52274E+00 -0.51266E+00 1023 0.453E+00 0.859E+02
DAV: 6 0.152768880740E+03 -0.12676E+02 -0.75630E+02 1248 0.568E+01 0.110E+02
DAV: 7 -0.191322733265E+02 -0.17190E+03 -0.30666E+03 1308 0.833E+01 0.389E+02
DAV: 8 0.154075268058E+03 0.17321E+03 -0.71459E+02 930 0.610E+01 0.382E+02
DAV: 9 0.188767190330E+03 0.34692E+02 -0.20432E+02 942 0.262E+01 0.157E+02
DAV: 10 0.208451868992E+03 0.19685E+02 -0.98232E+01 969 0.194E+01 0.523E+01
DAV: 11 0.208017036226E+03 -0.43483E+00 -0.17644E+01 942 0.806E+00 0.645E+01
DAV: 12 0.213074566649E+03 0.50575E+01 -0.70179E+00 987 0.631E+00 0.483E+01
DAV: 13 0.213044057254E+03 -0.30509E-01 -0.13642E+00 915 0.264E+00 0.606E+01
DAV: 14 0.213739925979E+03 0.69587E+00 -0.14844E-01 1176 0.103E+00 0.672E+01
DAV: 15 0.215733165588E+03 0.19932E+01 -0.19675E+00 1023 0.292E+00 0.749E+01
DAV: 16 0.218326841768E+03 0.25937E+01 -0.26932E+00 933 0.425E+00 0.946E+01
DAV: 17 0.217608373883E+03 -0.71847E+00 -0.11955E+01 1086 0.931E+00 0.162E+02
DAV: 18 0.219780611018E+03 0.21722E+01 -0.22717E+00 870 0.336E+00 0.144E+02