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
Using device 0 (rank 0, local rank 0, 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 SiO ClH
POSCAR found : 4 types and 75 ions
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.255769533926E+04 0.25577E+04 -0.10137E+05 3744 0.851E+02
DAV: 2 0.608648388761E+03 -0.19490E+04 -0.18318E+04 4959 0.217E+02
DAV: 3 0.288350089767E+03 -0.32030E+03 -0.30613E+03 4860 0.876E+01
DAV: 4 0.272249919630E+03 -0.16100E+02 -0.15772E+02 5004 0.202E+01
DAV: 5 0.271713957760E+03 -0.53596E+00 -0.53377E+00 5346 0.361E+00 0.585E+02
DAV: 6 0.321492354516E+03 0.49778E+02 -0.55121E+02 4383 0.535E+01 0.243E+02
DAV: 7 -0.294420939168E+03 -0.61591E+03 -0.28622E+03 5202 0.882E+01 0.299E+02
DAV: 8 0.936600668254E+02 0.38808E+03 -0.18472E+03 5319 0.794E+01 0.136E+02
DAV: 9 0.292835411067E+03 0.19918E+03 -0.64761E+02 4824 0.464E+01 0.723E+01
DAV: 10 0.353675741005E+03 0.60840E+02 -0.17556E+02 4428 0.211E+01 0.586E+01
DAV: 11 0.412110889728E+03 0.58435E+02 -0.61649E+01 4194 0.161E+01 0.422E+01
DAV: 12 0.447980127028E+03 0.35869E+02 -0.47026E+01 4347 0.135E+01 0.408E+01
DAV: 13 0.446320849792E+03 -0.16593E+01 -0.91623E+01 4131 0.722E+00 0.470E+01
DAV: 14 0.433377750426E+03 -0.12943E+02 -0.45802E+01 4257 0.578E+00 0.360E+01
DAV: 15 0.427580420755E+03 -0.57973E+01 -0.38679E+01 4230 0.668E+00 0.466E+01
DAV: 16 0.427320699553E+03 -0.25972E+00 -0.43902E+01 4122 0.436E+00 0.392E+01
DAV: 17 0.425324291331E+03 -0.19964E+01 -0.92640E+00 4077 0.547E+00 0.323E+01
DAV: 18 0.419853792407E+03 -0.54705E+01 -0.79959E+00 4050 0.394E+00 0.290E+01
DAV: 19 0.413577890538E+03 -0.62759E+01 -0.25319E+01 4167 0.318E+00 0.292E+01
DAV: 20 0.413515790945E+03 -0.62100E-01 -0.34043E+00 4419 0.179E+00 0.237E+01
DAV: 21 0.411880462260E+03 -0.16353E+01 -0.23622E+00 3915 0.203E+00 0.213E+01
DAV: 22 0.409663409346E+03 -0.22171E+01 -0.30229E+00 4068 0.117E+00 0.255E+01
DAV: 23 0.407992166518E+03 -0.16712E+01 -0.23933E+00 4275 0.124E+00 0.241E+01
DAV: 24 0.408399512139E+03 0.40735E+00 -0.24399E-01 4032 0.891E-01 0.237E+01
DAV: 25 0.408528230206E+03 0.12872E+00 -0.69790E-02 4302 0.359E-01 0.232E+01
DAV: 26 0.408756986018E+03 0.22876E+00 -0.16829E-02 4122 0.222E-01 0.235E+01
DAV: 27 0.407244199611E+03 -0.15128E+01 -0.52522E-01 3960 0.100E+00 0.221E+01
DAV: 28 0.402480969303E+03 -0.47632E+01 -0.43414E+00 4032 0.338E+00 0.237E+01
DAV: 29 0.400683859040E+03 -0.17971E+01 -0.32932E+00 4122 0.191E+00 0.190E+01
DAV: 30 0.400684721720E+03 0.86268E-03 -0.11794E-01 4185 0.557E-01 0.195E+01
DAV: 31 0.400393476441E+03 -0.29125E+00 -0.67230E-01 4077 0.669E-01 0.146E+01
DAV: 32 0.399343071538E+03 -0.10504E+01 -0.21629E+00 3852 0.816E-01 0.175E+01
DAV: 33 0.399619689969E+03 0.27662E+00 -0.15086E-01 3798 0.508E-01 0.174E+01
DAV: 34 0.399564797706E+03 -0.54892E-01 -0.63283E-02 4140 0.252E-01 0.180E+01
DAV: 35 0.399772841733E+03 0.20804E+00 -0.11805E-02 3753 0.187E-01 0.181E+01
DAV: 36 0.399802125022E+03 0.29283E-01 -0.18374E-03 4248 0.637E-02 0.180E+01
DAV: 37 0.399319661213E+03 -0.48246E+00 -0.90890E-02 3951 0.439E-01 0.178E+01
DAV: 38 0.397482925919E+03 -0.18367E+01 -0.14357E+00 4032 0.146E+00 0.134E+01
DAV: 39 0.395944981546E+03 -0.15379E+01 -0.76151E-01 3834 0.111E+00 0.126E+01
DAV: 40 0.395767972686E+03 -0.17701E+00 -0.11157E-01 3852 0.598E-01 0.122E+01
DAV: 41 0.395736608567E+03 -0.31364E-01 -0.16333E-02 4293 0.196E-01 0.122E+01
DAV: 42 0.395750505022E+03 0.13896E-01 -0.17910E-03 4284 0.680E-02 0.123E+01