Stage_1/DOS VASP.out output for 1025: Optical_PFA2PTFE6_geofrom1012
Status:
finished
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
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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.
*******************************************************************************
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| |
| 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. |
| |
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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 C F O H
POSCAR found : 4 types and 58 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!
WARNING: stress and forces are not correct
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 60 x 60 x 60...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
FFT: planning ...
WAVECAR not read
charge-density read from file: Optical_PFA2PTFE6_geofrom1012
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.201405850948E+04 0.20141E+04 -0.12809E+05 16968 0.431E+02
DAV: 2 -0.226500502919E+03 -0.22406E+04 -0.21328E+04 19752 0.174E+02
DAV: 3 -0.319596466995E+03 -0.93096E+02 -0.91832E+02 19653 0.305E+01
DAV: 4 -0.320242747875E+03 -0.64628E+00 -0.64618E+00 19122 0.265E+00
DAV: 5 -0.320246686304E+03 -0.39384E-02 -0.39384E-02 19284 0.181E-01
DAV: 6 -0.320246719575E+03 -0.33271E-04 -0.33270E-04 18969 0.155E-02
DAV: 7 -0.320246719910E+03 -0.33519E-06 -0.33510E-06 14352 0.141E-03
1 F= -.32024672E+03 E0= -.32024672E+03 d E =-.839059E-12
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
direction 2
direction 3