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 0.141915842005E+04 0.14192E+04 -0.38169E+04 696 0.933E+02
DAV: 2 0.818387682017E+03 -0.60077E+03 -0.57885E+03 960 0.177E+02
DAV: 3 0.685050184227E+03 -0.13334E+03 -0.12490E+03 1212 0.662E+01
DAV: 4 0.661336307903E+03 -0.23714E+02 -0.23033E+02 1149 0.287E+01
DAV: 5 0.660206505011E+03 -0.11298E+01 -0.11139E+01 987 0.699E+00 0.144E+03
DAV: 6 0.647994958848E+03 -0.12212E+02 -0.14705E+03 1206 0.792E+01 0.350E+02
DAV: 7 0.683611890553E+03 0.35617E+02 -0.70316E+02 1152 0.489E+01 0.271E+02
DAV: 8 0.659214347129E+03 -0.24398E+02 -0.14562E+03 1221 0.660E+01 0.253E+02
DAV: 9 0.744496452552E+03 0.85282E+02 -0.47789E+02 1059 0.485E+01 0.187E+02
DAV: 10 0.727842575678E+03 -0.16654E+02 -0.25131E+02 1167 0.326E+01 0.131E+02
DAV: 11 0.725325795314E+03 -0.25168E+01 -0.69468E+01 1068 0.153E+01 0.749E+01
DAV: 12 0.726227187359E+03 0.90139E+00 -0.32260E+01 1122 0.934E+00 0.764E+01
DAV: 13 0.736644493392E+03 0.10417E+02 -0.29373E+01 1149 0.981E+00 0.730E+01
DAV: 14 0.711525022275E+03 -0.25119E+02 -0.19885E+02 1122 0.212E+01 0.883E+01
DAV: 15 0.705741795981E+03 -0.57832E+01 -0.48332E+01 1158 0.113E+01 0.108E+02
DAV: 16 0.711046242333E+03 0.53044E+01 -0.10346E+01 1095 0.635E+00 0.107E+02
DAV: 17 0.718977004924E+03 0.79308E+01 -0.36696E+00 1113 0.357E+00 0.916E+01