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 C H N O
POSCAR found : 4 types and 78 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 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 = 346. Now, NBANDS = 348. |
| |
-----------------------------------------------------------------------------
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 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.107998425590E+04 0.10800E+04 -0.94724E+04 5586 0.531E+02
DAV: 2 -0.499537285098E+03 -0.15795E+04 -0.15023E+04 6951 0.169E+02
DAV: 3 -0.608054802984E+03 -0.10852E+03 -0.10645E+03 6951 0.422E+01
DAV: 4 -0.609620700548E+03 -0.15659E+01 -0.15638E+01 6852 0.573E+00
DAV: 5 -0.609648964811E+03 -0.28264E-01 -0.28256E-01 7491 0.701E-01 0.393E+01
DAV: 6 -0.572978561054E+03 0.36670E+02 -0.28435E+01 6438 0.984E+00 0.213E+01
DAV: 7 -0.565243714116E+03 0.77348E+01 -0.12727E+01 6699 0.604E+00 0.103E+01
DAV: 8 -0.564229154748E+03 0.10146E+01 -0.32709E+00 6906 0.255E+00 0.422E+00
DAV: 9 -0.564138260358E+03 0.90894E-01 -0.26732E-01 6573 0.995E-01 0.116E+00
DAV: 10 -0.564129214883E+03 0.90455E-02 -0.65631E-02 6384 0.475E-01 0.415E-01
DAV: 11 -0.564129181034E+03 0.33849E-04 -0.10091E-02 6042 0.213E-01 0.221E-01
DAV: 12 -0.564132299339E+03 -0.31183E-02 -0.39199E-03 5853 0.162E-01 0.128E-01
DAV: 13 -0.564137376601E+03 -0.50773E-02 -0.20332E-03 6204 0.110E-01 0.780E-02
DAV: 14 -0.564140009431E+03 -0.26328E-02 -0.94805E-04 6195 0.531E-02 0.436E-02
DAV: 15 -0.564140730958E+03 -0.72153E-03 -0.15300E-04 6285 0.249E-02 0.212E-02
DAV: 16 -0.564140982139E+03 -0.25118E-03 -0.47313E-05 6168 0.139E-02 0.119E-02
DAV: 17 -0.564141076067E+03 -0.93928E-04 -0.17100E-05 5889 0.837E-03 0.637E-03
DAV: 18 -0.564141103605E+03 -0.27538E-04 -0.43561E-06 5619 0.473E-03 0.310E-03
DAV: 19 -0.564141110843E+03 -0.72372E-05 -0.14615E-06 5385 0.241E-03
1 F= -.56414111E+03 E0= -.56414541E+03 d E =0.128884E-01
writing wavefunctions
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
direction 2