Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
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 C SiO N H
POSCAR found : 5 types and 72 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 80 x 98 x 150...
creating 32 CUFFT plans with grid size 80 x 98 x 150...
creating 32 CUFFT plans with grid size 80 x 98 x 150...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.146512016963E+04 0.14651E+04 -0.44198E+04 330 0.697E+02
DAV: 2 0.250466265189E+03 -0.12147E+04 -0.11445E+04 435 0.163E+02
DAV: 3 -0.325884171219E+03 -0.57635E+03 -0.56978E+03 345 0.114E+02
DAV: 4 -0.404808461553E+03 -0.78924E+02 -0.78283E+02 309 0.518E+01
DAV: 5 -0.406872668291E+03 -0.20642E+01 -0.20552E+01 318 0.870E+00 0.444E+01
DAV: 6 -0.357694820545E+03 0.49178E+02 -0.15974E+02 300 0.320E+01 0.225E+01
DAV: 7 -0.354316361185E+03 0.33785E+01 -0.14452E+01 318 0.919E+00 0.112E+01
DAV: 8 -0.352611288960E+03 0.17051E+01 -0.23407E+00 327 0.404E+00 0.486E+00
DAV: 9 -0.351985510948E+03 0.62578E+00 -0.81001E-01 327 0.236E+00 0.111E+00
DAV: 10 -0.351895281474E+03 0.90229E-01 -0.13786E-01 345 0.103E+00 0.744E-01
DAV: 11 -0.351852046747E+03 0.43235E-01 -0.29536E-02 327 0.521E-01 0.384E-01
DAV: 12 -0.351828089032E+03 0.23958E-01 -0.15930E-02 327 0.421E-01 0.231E-01
DAV: 13 -0.351827725671E+03 0.36336E-03 -0.17805E-02 327 0.447E-01 0.157E-01
DAV: 14 -0.351839661823E+03 -0.11936E-01 -0.77518E-03 327 0.277E-01