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 N
POSCAR found : 5 types and 75 ions
NWRITE = 1
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 0.201801413595E+04 0.20180E+04 -0.10164E+05 3132 0.103E+03
DAV: 2 0.118918742742E+03 -0.18991E+04 -0.18159E+04 4086 0.239E+02
DAV: 3 -0.216356141620E+03 -0.33527E+03 -0.32264E+03 3933 0.103E+02
DAV: 4 -0.235611053519E+03 -0.19255E+02 -0.18877E+02 4023 0.255E+01
DAV: 5 -0.236357883159E+03 -0.74683E+00 -0.73721E+00 4176 0.462E+00 0.105E+02
DAV: 6 -0.190711337728E+03 0.45647E+02 -0.25197E+02 3987 0.420E+01 0.684E+01
DAV: 7 -0.230810808251E+03 -0.40099E+02 -0.27839E+02 4608 0.362E+01 0.495E+01
DAV: 8 -0.230698697121E+03 0.11211E+00 -0.14731E+02 3960 0.256E+01 0.371E+01
DAV: 9 -0.203885228110E+03 0.26813E+02 -0.14093E+02 4680 0.300E+01 0.287E+01
DAV: 10 -0.181640017342E+03 0.22245E+02 -0.82880E+01 4248 0.188E+01 0.196E+01
DAV: 11 -0.170602136344E+03 0.11038E+02 -0.26425E+01 3807 0.116E+01 0.121E+01
DAV: 12 -0.167392980554E+03 0.32092E+01 -0.74081E+00 3618 0.564E+00 0.823E+00
DAV: 13 -0.167169552854E+03 0.22343E+00 -0.79317E+00 4212 0.416E+00 0.933E+00
DAV: 14 -0.166841203119E+03 0.32835E+00 -0.74360E+00 4662 0.343E+00 0.577E+00
DAV: 15 -0.166704574499E+03 0.13663E+00 -0.22788E+00 3960 0.324E+00 0.704E+00
DAV: 16 -0.166843558520E+03 -0.13898E+00 -0.41843E+00 4050 0.262E+00 0.799E+00
DAV: 17 -0.165991906941E+03 0.85165E+00 -0.43543E+00 3627 0.139E+00 0.316E+00
DAV: 18 -0.165907471591E+03 0.84435E-01 -0.51474E-01 4239 0.122E+00 0.217E+00
DAV: 19 -0.165936953224E+03 -0.29482E-01 -0.20223E-01 3510 0.551E-01 0.248E+00
DAV: 20 -0.165924958170E+03 0.11995E-01 -0.41784E-02 3411 0.249E-01 0.220E+00
DAV: 21 -0.165922742356E+03 0.22158E-02 -0.70384E-01 3609 0.364E-01 0.136E+00
DAV: 22 -0.165976449436E+03 -0.53707E-01 -0.89186E-02 3222 0.190E-01 0.183E+00
DAV: 23 -0.165908264762E+03 0.68185E-01 -0.18428E-01 3618 0.259E-01 0.161E+00
DAV: 24 -0.165908280909E+03 -0.16147E-04 -0.19267E-01 3969 0.297E-01 0.102E+00
DAV: 25 -0.165927353350E+03 -0.19072E-01 -0.29550E-02 3168 0.159E-01 0.118E+00
DAV: 26 -0.165896536446E+03 0.30817E-01 -0.22900E-01 3582 0.257E-01 0.116E+00
DAV: 27 -0.165906268249E+03 -0.97318E-02 -0.28963E-02 3231 0.104E-01 0.123E+00
DAV: 28 -0.165893122040E+03 0.13146E-01 -0.48073E-02 3438 0.871E-02 0.106E+00
DAV: 29 -0.165893199714E+03 -0.77674E-04 -0.67896E-02 3762 0.152E-01 0.621E-01
DAV: 30 -0.165909407599E+03 -0.16208E-01 -0.60393E-02 3222 0.112E-01 0.744E-01
DAV: 31 -0.165897437218E+03 0.11970E-01 -0.76321E-02 3375 0.103E-01 0.487E-01
DAV: 32 -0.165899771785E+03 -0.23346E-02 -0.27203E-02 3798 0.120E-01 0.268E-01
DAV: 33 -0.165901780969E+03 -0.20092E-02 -0.31221E-03 3186 0.603E-02 0.294E-01
DAV: 34 -0.165899877075E+03 0.19039E-02 -0.82646E-03 3294 0.571E-02 0.234E-01
DAV: 35 -0.165901181213E+03 -0.13041E-02 -0.45433E-03 3294 0.494E-02 0.225E-01