Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 C H
POSCAR found : 4 types and 378 ions
NWRITE = 1
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 number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 4830. Now, NBANDS = 4832. |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.539468847697E+04 0.53947E+04 -0.29479E+05 9664 0.181E+02
DAV: 2 -0.222357235178E+04 -0.76183E+04 -0.71393E+04 11472 0.815E+01
DAV: 3 -0.253728750008E+04 -0.31372E+03 -0.30937E+03 11216 0.145E+01
DAV: 4 -0.253901320228E+04 -0.17257E+01 -0.17254E+01 11120 0.106E+00
DAV: 5 -0.253902325089E+04 -0.10049E-01 -0.10048E-01 11160 0.780E-02 0.111E+02
DAV: 6 -0.227845076996E+04 0.26057E+03 -0.44914E+01 10280 0.512E+00 0.509E+01
DAV: 7 -0.226678191624E+04 0.11669E+02 -0.26160E+01 11056 0.146E+00 0.239E+01
DAV: 8 -0.226319866146E+04 0.35833E+01 -0.27254E+00 11376 0.574E-01 0.768E+00
DAV: 9 -0.226296090659E+04 0.23775E+00 -0.43018E-01 10896 0.248E-01 0.172E+00
DAV: 10 -0.226304295130E+04 -0.82045E-01 -0.44616E-02 10688 0.821E-02 0.837E-01
DAV: 11 -0.226306470829E+04 -0.21757E-01 -0.10067E-02 10712 0.611E-02 0.211E-01
DAV: 12 -0.226306512501E+04 -0.41671E-03 -0.49369E-03 11120 0.247E-02 0.176E-01
DAV: 13 -0.226306463566E+04 0.48935E-03 -0.22475E-04 10408 0.105E-02 0.100E-01
DAV: 14 -0.226306368960E+04 0.94606E-03 -0.11340E-04 10736 0.173E-02 0.301E-02
DAV: 15 -0.226306355051E+04 0.13908E-03 -0.19432E-04 11144 0.792E-03 0.241E-02
DAV: 16 -0.226306353491E+04 0.15604E-04 -0.62740E-05 10784 0.372E-03 0.110E-02
DAV: 17 -0.226306353169E+04 0.32204E-05 -0.79193E-06 11184 0.142E-03 0.606E-03
DAV: 18 -0.226306353014E+04 0.15496E-05 -0.11690E-06 10888 0.821E-04 0.351E-03
DAV: 19 -0.226306352929E+04 0.85069E-06 -0.53529E-07 11088 0.453E-04 0.159E-03
DAV: 20 -0.226306352923E+04 0.57626E-07 -0.22941E-07 11072 0.197E-04 0.838E-04
DAV: 21 -0.226306352927E+04 -0.34270E-07 -0.13525E-08 11024 0.890E-05 0.409E-04
DAV: 22 -0.226306352933E+04 -0.62078E-07 -0.72470E-09 10832 0.532E-05 0.196E-04
DAV: 23 -0.226306352932E+04 0.48603E-08 -0.21941E-09 10696 0.331E-05
1 F= -.22630635E+04 E0= -.22630635E+04 d E =-.555124E-12
writing wavefunctions