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 0.298451966712E+04 0.29845E+04 -0.98886E+04 3609 0.850E+02
DAV: 2 0.113257958922E+04 -0.18519E+04 -0.17371E+04 4914 0.210E+02
DAV: 3 0.796337734628E+03 -0.33624E+03 -0.32063E+03 4959 0.885E+01
DAV: 4 0.778772774983E+03 -0.17565E+02 -0.17158E+02 5148 0.205E+01
DAV: 5 0.778085937899E+03 -0.68684E+00 -0.68488E+00 5391 0.396E+00 0.363E+03
DAV: 6 0.921752333892E+03 0.14367E+03 -0.52296E+02 4509 0.526E+01 0.192E+03
DAV: 7 -0.100600025563E+04 -0.19278E+04 -0.13947E+04 6651 0.149E+02 0.904E+02
DAV: 8 0.580897455919E+03 0.15869E+04 -0.20314E+04 6561 0.143E+02 0.502E+02
DAV: 9 0.938300367463E+03 0.35740E+03 -0.64109E+03 5760 0.111E+02 0.232E+02
DAV: 10 0.950168877012E+03 0.11869E+02 -0.14402E+03 5094 0.607E+01 0.254E+02
DAV: 11 0.958260941766E+03 0.80921E+01 -0.22934E+02 4833 0.270E+01 0.158E+02
DAV: 12 0.961714043516E+03 0.34531E+01 -0.11854E+02 4815 0.149E+01 0.152E+02
DAV: 13 0.975616847354E+03 0.13903E+02 -0.25757E+01 4527 0.896E+00 0.129E+02
DAV: 14 0.949147078867E+03 -0.26470E+02 -0.11078E+02 4590 0.111E+01 0.154E+02
DAV: 15 0.942163311697E+03 -0.69838E+01 -0.43656E+01 4401 0.869E+00 0.146E+02
DAV: 16 0.918665985803E+03 -0.23497E+02 -0.30542E+01 4689 0.102E+01 0.104E+02
DAV: 17 0.882738206397E+03 -0.35928E+02 -0.12841E+02 4707 0.122E+01 0.111E+02
DAV: 18 0.893101181778E+03 0.10363E+02 -0.74012E+01 4581 0.115E+01 0.129E+02
DAV: 19 0.912906418535E+03 0.19805E+02 -0.30823E+01 4185 0.748E+00 0.111E+02
DAV: 20 0.926417865339E+03 0.13511E+02 -0.45296E+01 4311 0.103E+01 0.843E+01
DAV: 21 0.961795324776E+03 0.35377E+02 -0.31069E+01 4464 0.107E+01 0.106E+02
DAV: 22 0.949474762271E+03 -0.12321E+02 -0.20827E+01 4437 0.688E+00 0.840E+01
DAV: 23 0.953277308363E+03 0.38025E+01 -0.13213E+01 4167 0.621E+00 0.695E+01
DAV: 24 0.957812544498E+03 0.45352E+01 -0.24820E+01 4536 0.619E+00 0.629E+01
DAV: 25 0.958724843028E+03 0.91230E+00 -0.45627E+00 4104 0.325E+00 0.598E+01
DAV: 26 0.958193957973E+03 -0.53089E+00 -0.20966E+00 4203 0.230E+00 0.546E+01
DAV: 27 0.958049639787E+03 -0.14432E+00 -0.30528E+00 4527 0.345E+00 0.485E+01
DAV: 28 0.955585397388E+03 -0.24642E+01 -0.12940E+00 4185 0.210E+00 0.438E+01
DAV: 29 0.952000335115E+03 -0.35851E+01 -0.49305E+00 4320 0.309E+00 0.359E+01
DAV: 30 0.948465063903E+03 -0.35353E+01 -0.35520E+00 4194 0.262E+00 0.356E+01
DAV: 31 0.949169435906E+03 0.70437E+00 -0.41915E-01 4212 0.102E+00 0.320E+01
DAV: 32 0.948307956565E+03 -0.86148E+00 -0.37725E-01 4563 0.683E-01 0.320E+01
DAV: 33 0.949415314528E+03 0.11074E+01 -0.16350E+00 4401 0.121E+00 0.232E+01
DAV: 34 0.945969171333E+03 -0.34461E+01 -0.18044E+00 4212 0.159E+00 0.213E+01
DAV: 35 0.943868402447E+03 -0.21008E+01 -0.55096E-01 4257 0.143E+00 0.167E+01
DAV: 36 0.940578619185E+03 -0.32898E+01 -0.12987E+00 4185 0.153E+00 0.189E+01
DAV: 37 0.939529811400E+03 -0.10488E+01 -0.35083E-01 4068 0.925E-01 0.168E+01
DAV: 38 0.939341614197E+03 -0.18820E+00 -0.15317E-01 4329 0.629E-01 0.155E+01
DAV: 39 0.937191613029E+03 -0.21500E+01 -0.75529E-01 4275 0.177E+00 0.128E+01
DAV: 40 0.934428917195E+03 -0.27627E+01 -0.23901E+00 4293 0.176E+00 0.177E+01
DAV: 41 0.934948536794E+03 0.51962E+00 -0.19342E-01 3798 0.771E-01 0.167E+01