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
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 0.232243432126E+04 0.23224E+04 -0.98862E+04 3672 0.850E+02
DAV: 2 0.566138386732E+03 -0.17563E+04 -0.16543E+04 4950 0.205E+02
DAV: 3 0.287070094876E+03 -0.27907E+03 -0.26420E+03 4716 0.812E+01
DAV: 4 0.273532137297E+03 -0.13538E+02 -0.13371E+02 5031 0.185E+01
DAV: 5 0.273070648008E+03 -0.46149E+00 -0.46073E+00 5121 0.326E+00 0.244E+03
DAV: 6 0.386763401703E+03 0.11369E+03 -0.49015E+02 4266 0.485E+01 0.642E+02
DAV: 7 -0.265298325081E+03 -0.65206E+03 -0.21174E+03 5607 0.717E+01 0.723E+02
DAV: 8 0.734142156758E+02 0.33871E+03 -0.48316E+03 5823 0.682E+01 0.361E+02
DAV: 9 0.362308523209E+03 0.28889E+03 -0.92062E+02 4905 0.441E+01 0.303E+02
DAV: 10 0.352690680537E+03 -0.96178E+01 -0.17870E+02 4689 0.174E+01 0.247E+02
DAV: 11 0.404590705916E+03 0.51900E+02 -0.86262E+01 4401 0.174E+01 0.204E+02
DAV: 12 0.427845049289E+03 0.23254E+02 -0.46886E+01 4365 0.142E+01 0.134E+02
DAV: 13 0.361567335529E+03 -0.66278E+02 -0.25381E+02 4482 0.243E+01 0.520E+02
DAV: 14 0.410737496962E+03 0.49170E+02 -0.69310E+01 4455 0.171E+01 0.489E+02
DAV: 15 0.371183124810E+03 -0.39554E+02 -0.10099E+02 4536 0.215E+01 0.445E+02
DAV: 16 0.432241689633E+03 0.61059E+02 -0.90549E+01 4455 0.199E+01 0.269E+02
DAV: 17 0.446954002650E+03 0.14712E+02 -0.50364E+01 4248 0.119E+01 0.267E+02
DAV: 18 0.440792476912E+03 -0.61615E+01 -0.17026E+01 4284 0.719E+00 0.268E+02
DAV: 19 0.437531214779E+03 -0.32613E+01 -0.35583E+01 4743 0.728E+00 0.267E+02
DAV: 20 0.431024237772E+03 -0.65070E+01 -0.17205E+01 4140 0.631E+00 0.251E+02
DAV: 21 0.428042719540E+03 -0.29815E+01 -0.13707E+01 4662 0.529E+00 0.240E+02
DAV: 22 0.427917846910E+03 -0.12487E+00 -0.86247E+00 4374 0.356E+00 0.237E+02
DAV: 23 0.424334845511E+03 -0.35830E+01 -0.58218E+00 4311 0.255E+00 0.224E+02
DAV: 24 0.417076608154E+03 -0.72582E+01 -0.35031E+00 4491 0.329E+00 0.204E+02
DAV: 25 0.414599524415E+03 -0.24771E+01 -0.97070E+00 4428 0.327E+00 0.189E+02
DAV: 26 0.404759649222E+03 -0.98399E+01 -0.42805E+00 4275 0.352E+00 0.159E+02
DAV: 27 0.398970692757E+03 -0.57890E+01 -0.34442E+00 4401 0.297E+00 0.138E+02
DAV: 28 0.397516364335E+03 -0.14543E+01 -0.77858E-01 4320 0.162E+00 0.128E+02
DAV: 29 0.396964855240E+03 -0.55151E+00 -0.39542E-01 4617 0.991E-01 0.123E+02
DAV: 30 0.396194247862E+03 -0.77061E+00 -0.13873E-01 4122 0.639E-01 0.115E+02
DAV: 31 0.394342993978E+03 -0.18513E+01 -0.14299E+00 4455 0.199E+00 0.109E+02
DAV: 32 0.393001975724E+03 -0.13410E+01 -0.49405E-01 4563 0.137E+00 0.109E+02
DAV: 33 0.391755055149E+03 -0.12469E+01 -0.35927E-01 4383 0.952E-01 0.109E+02
DAV: 34 0.387754580613E+03 -0.40005E+01 -0.17493E+00 4356 0.191E+00 0.100E+02
DAV: 35 0.384376813568E+03 -0.33778E+01 -0.12094E+00 4347 0.162E+00 0.962E+01
DAV: 36 0.384538600567E+03 0.16179E+00 -0.90235E-02 4248 0.550E-01 0.990E+01
DAV: 37 0.383309671869E+03 -0.12289E+01 -0.35107E-01 4527 0.984E-01 0.924E+01
DAV: 38 0.381768905756E+03 -0.15408E+01 -0.37385E-01 4437 0.923E-01 0.909E+01
DAV: 39 0.378434059627E+03 -0.33348E+01 -0.82620E-01 4230 0.149E+00 0.850E+01
DAV: 40 0.376541985539E+03 -0.18921E+01 -0.56012E-01 4383 0.127E+00 0.848E+01
DAV: 41 0.376012082909E+03 -0.52990E+00 -0.14612E-01 4095 0.684E-01 0.814E+01