Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, 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 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 0.192106835410E+04 0.19211E+04 -0.97666E+04 3600 0.849E+02
DAV: 2 0.222077219329E+03 -0.16990E+04 -0.15885E+04 4770 0.201E+02
DAV: 3 -0.598081266505E+02 -0.28189E+03 -0.26824E+03 4590 0.821E+01
DAV: 4 -0.719428406292E+02 -0.12135E+02 -0.11950E+02 4806 0.183E+01
DAV: 5 -0.723754292521E+02 -0.43259E+00 -0.43177E+00 5031 0.311E+00 0.991E+02
DAV: 6 0.733137022288E+01 0.79707E+02 -0.43913E+02 4320 0.479E+01 0.416E+02
DAV: 7 -0.100175110959E+04 -0.10091E+04 -0.54615E+03 6237 0.105E+02 0.386E+02
DAV: 8 -0.255073980903E+02 0.97624E+03 -0.60912E+03 5913 0.978E+01 0.124E+02
DAV: 9 0.130026063798E+02 0.38510E+02 -0.11513E+03 4563 0.549E+01 0.116E+02
DAV: 10 0.427104248973E+02 0.29708E+02 -0.17783E+02 4302 0.237E+01 0.105E+02
DAV: 11 0.596424769345E+02 0.16932E+02 -0.61205E+01 4500 0.122E+01 0.658E+01
DAV: 12 0.669375327304E+02 0.72951E+01 -0.38720E+01 4365 0.140E+01 0.586E+01
DAV: 13 0.770291647017E+02 0.10092E+02 -0.80373E+01 4212 0.106E+01 0.470E+01
DAV: 14 0.667553093850E+02 -0.10274E+02 -0.76011E+01 4554 0.822E+00 0.382E+01
DAV: 15 0.612573617844E+02 -0.54979E+01 -0.41102E+01 4428 0.751E+00 0.367E+01
DAV: 16 0.595839220744E+02 -0.16734E+01 -0.25480E+01 4536 0.677E+00 0.362E+01
DAV: 17 0.510620241564E+02 -0.85219E+01 -0.74912E+00 4077 0.475E+00 0.288E+01
DAV: 18 0.440633056884E+02 -0.69987E+01 -0.36337E+00 4410 0.430E+00 0.161E+01
DAV: 19 0.401387833569E+02 -0.39245E+01 -0.31854E+00 4149 0.256E+00 0.150E+01
DAV: 20 0.392200854712E+02 -0.91870E+00 -0.33355E-01 4185 0.103E+00 0.139E+01
DAV: 21 0.374058745571E+02 -0.18142E+01 -0.39439E-01 4203 0.109E+00 0.131E+01
DAV: 22 0.354734244186E+02 -0.19325E+01 -0.55268E-01 4419 0.123E+00 0.106E+01
DAV: 23 0.326745832956E+02 -0.27988E+01 -0.13931E+00 3978 0.147E+00 0.919E+00
DAV: 24 0.325107820200E+02 -0.16380E+00 -0.19539E-01 4122 0.750E-01 0.873E+00
DAV: 25 0.295660851619E+02 -0.29447E+01 -0.55649E-01 4176 0.127E+00 0.793E+00
DAV: 26 0.246707119893E+02 -0.48954E+01 -0.14247E+00 4518 0.228E+00 0.652E+00
DAV: 27 0.168023444622E+02 -0.78684E+01 -0.48160E+00 4392 0.325E+00 0.155E+01
DAV: 28 0.169027018927E+02 0.10036E+00 -0.73105E-01 4185 0.149E+00 0.123E+01
DAV: 29 0.150031969876E+02 -0.18995E+01 -0.92033E-01 3978 0.130E+00 0.148E+01
DAV: 30 0.146334003171E+02 -0.36980E+00 -0.14526E-01 4167 0.628E-01 0.147E+01
DAV: 31 0.146482800308E+02 0.14880E-01 -0.18338E-02 4455 0.200E-01 0.143E+01
DAV: 32 0.146546661912E+02 0.63862E-02 -0.17601E-03 4302 0.673E-02 0.145E+01
DAV: 33 0.146509950443E+02 -0.36711E-02 -0.19304E-03 4023 0.643E-02 0.146E+01
DAV: 34 0.144781744068E+02 -0.17282E+00 -0.23673E-01 4059 0.791E-01 0.111E+01
DAV: 35 0.143881268355E+02 -0.90048E-01 -0.16856E-01 3879 0.583E-01 0.806E+00
DAV: 36 0.134546621146E+02 -0.93346E+00 -0.67877E-01 4122 0.837E-01 0.122E+01
DAV: 37 0.128898285453E+02 -0.56483E+00 -0.22666E-01 4113 0.572E-01 0.113E+01
DAV: 38 0.129219081423E+02 0.32080E-01 -0.35398E-01 4221 0.839E-01 0.787E+00
DAV: 39 0.108923593590E+02 -0.20295E+01 -0.65365E-01 4176 0.114E+00 0.584E+00
DAV: 40 0.972363571384E+01 -0.11687E+01 -0.39151E-01 4527 0.105E+00 0.709E+00
DAV: 41 0.565870873005E+01 -0.40649E+01 -0.18525E+00 4059 0.226E+00 0.105E+01
DAV: 42 -0.334765123869E+00 -0.59935E+01 -0.32134E+00 4023 0.291E+00 0.981E+00