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
-----------------------------------------------------------------------------
| |
| 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
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 0.331219828403E+04 0.33122E+04 -0.99167E+04 3636 0.851E+02
DAV: 2 0.138371881853E+04 -0.19285E+04 -0.18030E+04 4995 0.214E+02
DAV: 3 0.101045693813E+04 -0.37326E+03 -0.35746E+03 5184 0.918E+01
DAV: 4 0.990214776625E+03 -0.20242E+02 -0.19985E+02 4914 0.227E+01
DAV: 5 0.989593026576E+03 -0.62175E+00 -0.62087E+00 4968 0.406E+00 0.233E+03
DAV: 6 0.114119571255E+04 0.15160E+03 -0.73263E+02 4788 0.632E+01 0.834E+02
DAV: 7 0.943398342993E+03 -0.19780E+03 -0.56502E+02 4284 0.514E+01 0.511E+02
DAV: 8 0.103685341262E+04 0.93455E+02 -0.55146E+02 4635 0.464E+01 0.214E+02
DAV: 9 0.117721146801E+04 0.14036E+03 -0.28768E+02 4428 0.338E+01 0.206E+02
DAV: 10 0.122631597231E+04 0.49105E+02 -0.15463E+02 4302 0.161E+01 0.218E+02
DAV: 11 0.122502500838E+04 -0.12910E+01 -0.99886E+00 4482 0.470E+00 0.215E+02
DAV: 12 0.122421521332E+04 -0.80980E+00 -0.50141E-01 5085 0.117E+00 0.220E+02
DAV: 13 0.120132018222E+04 -0.22895E+02 -0.21425E+02 5328 0.216E+01 0.177E+02
DAV: 14 0.572006431087E+03 -0.62931E+03 -0.61380E+03 4590 0.252E+01 0.336E+02
DAV: 15 0.120245875739E+04 0.63045E+03 -0.18720E+03 4509 0.210E+01 0.134E+02
DAV: 16 0.121310389354E+04 0.10645E+02 -0.62258E+01 4617 0.110E+01 0.126E+02
DAV: 17 0.121037855454E+04 -0.27253E+01 -0.53958E+01 4752 0.114E+01 0.121E+02
DAV: 18 0.119852488317E+04 -0.11854E+02 -0.11053E+02 4500 0.150E+01 0.130E+02
DAV: 19 0.119805921069E+04 -0.46567E+00 -0.81589E+01 4824 0.139E+01 0.140E+02
DAV: 20 0.121893372669E+04 0.20875E+02 -0.64408E+01 4806 0.149E+01 0.159E+02
DAV: 21 0.123500507846E+04 0.16071E+02 -0.22867E+01 4401 0.691E+00 0.164E+02
DAV: 22 0.124213226717E+04 0.71272E+01 -0.13093E+01 4527 0.449E+00 0.169E+02
DAV: 23 0.124423239750E+04 0.21001E+01 -0.16558E+00 4185 0.182E+00 0.168E+02
DAV: 24 0.124499478731E+04 0.76239E+00 -0.80578E-02 4509 0.735E-01 0.167E+02
DAV: 25 0.124589705525E+04 0.90227E+00 -0.12457E+00 4212 0.574E-01 0.161E+02
DAV: 26 0.123918925342E+04 -0.67078E+01 -0.20281E+01 4203 0.354E+00 0.176E+02
DAV: 27 0.123393908877E+04 -0.52502E+01 -0.16903E+00 4158 0.226E+00 0.181E+02
DAV: 28 0.123671652832E+04 0.27774E+01 -0.63139E-01 4131 0.131E+00 0.184E+02
DAV: 29 0.123181443461E+04 -0.49021E+01 -0.41649E+00 4293 0.322E+00 0.182E+02
DAV: 30 0.121954925665E+04 -0.12265E+02 -0.85314E+00 4248 0.466E+00 0.181E+02
DAV: 31 0.120995117501E+04 -0.95981E+01 -0.75599E+00 4563 0.349E+00 0.180E+02
DAV: 32 0.120241558865E+04 -0.75356E+01 -0.38103E+00 4428 0.272E+00 0.180E+02
DAV: 33 0.119781095678E+04 -0.46046E+01 -0.17149E+00 4491 0.207E+00 0.178E+02
DAV: 34 0.119415268321E+04 -0.36583E+01 -0.78240E-01 4365 0.135E+00 0.176E+02
DAV: 35 0.119533194805E+04 0.11793E+01 -0.15161E+00 4410 0.164E+00 0.173E+02
DAV: 36 0.119367517438E+04 -0.16568E+01 -0.21035E+00 4311 0.186E+00 0.171E+02
DAV: 37 0.119072619145E+04 -0.29490E+01 -0.28630E+00 4266 0.214E+00 0.169E+02
DAV: 38 0.118914440092E+04 -0.15818E+01 -0.71886E-01 3987 0.121E+00 0.168E+02
DAV: 39 0.118905499039E+04 -0.89411E-01 -0.15258E+00 4455 0.190E+00 0.167E+02
DAV: 40 0.119286215350E+04 0.38072E+01 -0.11295E+00 4392 0.209E+00 0.172E+02
DAV: 41 0.119570636168E+04 0.28442E+01 -0.63989E-01 4383 0.120E+00 0.174E+02