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
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
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
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 0.313860195150E+04 0.31386E+04 -0.10088E+05 3744 0.850E+02
DAV: 2 0.119788200833E+04 -0.19407E+04 -0.18195E+04 5067 0.215E+02
DAV: 3 0.887485421411E+03 -0.31040E+03 -0.29749E+03 4617 0.874E+01
DAV: 4 0.873136906707E+03 -0.14349E+02 -0.14189E+02 5139 0.192E+01
DAV: 5 0.872741430617E+03 -0.39548E+00 -0.39469E+00 5103 0.305E+00 0.348E+03
DAV: 6 0.976871471609E+03 0.10413E+03 -0.63286E+02 4248 0.584E+01 0.144E+03
DAV: 7 -0.108926373867E+04 -0.20661E+04 -0.18034E+04 5868 0.137E+02 0.332E+02
DAV: 8 0.770374692108E+03 0.18596E+04 -0.76174E+03 5931 0.113E+02 0.249E+02
DAV: 9 0.955366205084E+03 0.18499E+03 -0.18225E+03 4932 0.709E+01 0.175E+02
DAV: 10 0.100689412679E+04 0.51528E+02 -0.53732E+02 4815 0.389E+01 0.193E+02
DAV: 11 0.102709069974E+04 0.20197E+02 -0.22467E+02 4437 0.273E+01 0.911E+01
DAV: 12 0.982929731953E+03 -0.44161E+02 -0.20304E+02 4671 0.249E+01 0.110E+02
DAV: 13 0.106030213425E+04 0.77372E+02 -0.96088E+01 4257 0.144E+01 0.687E+01
DAV: 14 0.107514713066E+04 0.14845E+02 -0.36090E+01 4248 0.867E+00 0.582E+01
DAV: 15 0.104921082584E+04 -0.25936E+02 -0.63020E+01 4428 0.137E+01 0.656E+01
DAV: 16 0.102410028111E+04 -0.25111E+02 -0.11511E+02 4608 0.158E+01 0.635E+01
DAV: 17 0.104422411224E+04 0.20124E+02 -0.37670E+01 4410 0.911E+00 0.559E+01
DAV: 18 0.104817654071E+04 0.39524E+01 -0.27592E+01 4518 0.758E+00 0.610E+01
DAV: 19 0.104633065607E+04 -0.18459E+01 -0.41750E+01 4365 0.560E+00 0.551E+01
DAV: 20 0.105135792320E+04 0.50273E+01 -0.63327E+00 4284 0.374E+00 0.417E+01
DAV: 21 0.105393090915E+04 0.25730E+01 -0.23350E+00 4221 0.244E+00 0.346E+01
DAV: 22 0.105374600669E+04 -0.18490E+00 -0.21068E+00 3951 0.131E+00 0.329E+01
DAV: 23 0.105393516849E+04 0.18916E+00 -0.98271E-02 3951 0.596E-01 0.326E+01
DAV: 24 0.105400342352E+04 0.68255E-01 -0.89007E-03 4779 0.150E-01 0.325E+01
DAV: 25 0.105380619441E+04 -0.19723E+00 -0.13949E-01 4491 0.488E-01 0.335E+01
DAV: 26 0.105382322167E+04 0.17027E-01 -0.70060E-02 3870 0.345E-01 0.335E+01
DAV: 27 0.105320958679E+04 -0.61363E+00 -0.20282E+00 4311 0.141E+00 0.352E+01
DAV: 28 0.105314502009E+04 -0.64567E-01 -0.23004E-01 3852 0.641E-01 0.363E+01
DAV: 29 0.105322753525E+04 0.82515E-01 -0.16529E-01 3861 0.549E-01 0.357E+01
DAV: 30 0.105344804853E+04 0.22051E+00 -0.20883E-01 3987 0.671E-01 0.359E+01
DAV: 31 0.105340704783E+04 -0.41001E-01 -0.20916E-02 4050 0.247E-01 0.359E+01
DAV: 32 0.105342398820E+04 0.16940E-01 -0.15374E-02 3906 0.213E-01 0.358E+01
DAV: 33 0.105347238359E+04 0.48395E-01 -0.57618E-01 3915 0.148E+00 0.356E+01
DAV: 34 0.105336129980E+04 -0.11108E+00 -0.22245E+00 4032 0.203E+00 0.360E+01
DAV: 35 0.105329252352E+04 -0.68776E-01 -0.59923E-01 4122 0.128E+00 0.368E+01
DAV: 36 0.105334055321E+04 0.48030E-01 -0.75825E-02 4239 0.453E-01 0.375E+01
DAV: 37 0.105497751644E+04 0.16370E+01 -0.16980E+00 3924 0.166E+00 0.393E+01
DAV: 38 0.107877577625E+04 0.23798E+02 -0.47093E+01 4221 0.797E+00 0.461E+01
DAV: 39 0.108170525556E+04 0.29295E+01 -0.53293E+00 4203 0.283E+00 0.470E+01
DAV: 40 0.108055995367E+04 -0.11453E+01 -0.89603E+00 4311 0.192E+00 0.437E+01
DAV: 41 0.109088431556E+04 0.10324E+02 -0.31649E+00 3969 0.220E+00 0.428E+01
DAV: 42 0.109250706929E+04 0.16228E+01 -0.10940E+00 3987 0.134E+00 0.420E+01