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
Using device 2 (rank 2, local rank 2, 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 0.246378789777E+04 0.24638E+04 -0.99062E+04 3717 0.850E+02
DAV: 2 0.704407350395E+03 -0.17594E+04 -0.16434E+04 5049 0.203E+02
DAV: 3 0.405537603672E+03 -0.29887E+03 -0.28138E+03 4689 0.833E+01
DAV: 4 0.388435083485E+03 -0.17103E+02 -0.16897E+02 5238 0.209E+01
DAV: 5 0.387955980285E+03 -0.47910E+00 -0.47763E+00 5319 0.332E+00 0.252E+03
DAV: 6 0.468217861667E+03 0.80262E+02 -0.56483E+02 4482 0.562E+01 0.721E+02
DAV: 7 -0.152845223637E+04 -0.19967E+04 -0.13649E+04 6939 0.977E+01 0.161E+03
DAV: 8 -0.203048164092E+01 0.15264E+04 -0.27559E+03 5139 0.776E+01 0.872E+02
DAV: 9 -0.930425539154E+02 -0.91012E+02 -0.61942E+02 4752 0.355E+01 0.630E+02
DAV: 10 0.542731867972E+03 0.63577E+03 -0.10111E+03 5328 0.448E+01 0.168E+02
DAV: 11 0.516158604638E+03 -0.26573E+02 -0.41351E+02 4644 0.307E+01 0.135E+02
DAV: 12 0.569522990468E+03 0.53364E+02 -0.41031E+02 4617 0.388E+01 0.276E+02
DAV: 13 0.567635041378E+03 -0.18879E+01 -0.24948E+02 4743 0.238E+01 0.295E+02
DAV: 14 0.580981941804E+03 0.13347E+02 -0.10666E+02 4428 0.122E+01 0.256E+02
DAV: 15 0.578894569976E+03 -0.20874E+01 -0.41560E+01 4689 0.942E+00 0.234E+02
DAV: 16 0.565466583654E+03 -0.13428E+02 -0.50433E+01 4653 0.953E+00 0.185E+02
DAV: 17 0.569206699950E+03 0.37401E+01 -0.31115E+01 4635 0.108E+01 0.205E+02
DAV: 18 0.571187164960E+03 0.19805E+01 -0.41446E+01 4248 0.575E+00 0.177E+02
DAV: 19 0.573377222280E+03 0.21901E+01 -0.33894E+01 4635 0.430E+00 0.125E+02
DAV: 20 0.539898397514E+03 -0.33479E+02 -0.68456E+01 4437 0.939E+00 0.104E+02
DAV: 21 0.534503209946E+03 -0.53952E+01 -0.35825E+01 4563 0.852E+00 0.885E+01
DAV: 22 0.545541177443E+03 0.11038E+02 -0.17947E+01 4320 0.555E+00 0.646E+01
DAV: 23 0.547350391417E+03 0.18092E+01 -0.17224E+01 4059 0.529E+00 0.556E+01
DAV: 24 0.550000040734E+03 0.26496E+01 -0.50305E+00 4068 0.311E+00 0.513E+01
DAV: 25 0.550260983079E+03 0.26094E+00 -0.22278E+00 4671 0.235E+00 0.496E+01
DAV: 26 0.548414810050E+03 -0.18462E+01 -0.87941E+00 4275 0.217E+00 0.457E+01
DAV: 27 0.549448925105E+03 0.10341E+01 -0.16115E+00 3897 0.132E+00 0.422E+01
DAV: 28 0.549402166032E+03 -0.46759E-01 -0.12438E-01 4023 0.606E-01 0.422E+01
DAV: 29 0.549988667385E+03 0.58650E+00 -0.22550E-01 4338 0.502E-01 0.416E+01
DAV: 30 0.550031743846E+03 0.43076E-01 -0.18460E-01 3933 0.509E-01 0.422E+01
DAV: 31 0.550215859765E+03 0.18412E+00 -0.24228E-01 4158 0.370E-01 0.415E+01
DAV: 32 0.549005533762E+03 -0.12103E+01 -0.11958E+00 4104 0.126E+00 0.386E+01
DAV: 33 0.548795908203E+03 -0.20963E+00 -0.11889E-01 4041 0.573E-01 0.385E+01
DAV: 34 0.547701306382E+03 -0.10946E+01 -0.10825E+00 4248 0.108E+00 0.364E+01
DAV: 35 0.547367261187E+03 -0.33405E+00 -0.14161E-01 4212 0.644E-01 0.369E+01
DAV: 36 0.546131655162E+03 -0.12356E+01 -0.30754E-01 4419 0.834E-01 0.368E+01
DAV: 37 0.543830481551E+03 -0.23012E+01 -0.22697E+00 4194 0.222E+00 0.330E+01
DAV: 38 0.543383512964E+03 -0.44697E+00 -0.12137E+00 4176 0.174E+00 0.326E+01
DAV: 39 0.542335017101E+03 -0.10485E+01 -0.52394E-01 4176 0.979E-01 0.315E+01
DAV: 40 0.540436720181E+03 -0.18983E+01 -0.15176E+00 4545 0.146E+00 0.288E+01
DAV: 41 0.539170098246E+03 -0.12666E+01 -0.98438E-01 4041 0.103E+00 0.272E+01