Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
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 C F H
POSCAR found : 3 types and 12 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 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 CUDA streams...
creating 32 CUFFT plans with grid size 40 x 40 x 50...
creating 32 CUFFT plans with grid size 40 x 40 x 50...
creating 32 CUFFT plans with grid size 40 x 40 x 50...
creating 32 CUFFT plans with grid size 40 x 40 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.608637867464E+03 0.60864E+03 -0.23666E+04 824 0.963E+02
DAV: 2 0.102079671779E+03 -0.50656E+03 -0.48892E+03 952 0.269E+02
DAV: 3 0.118100551435E+02 -0.90270E+02 -0.87828E+02 768 0.123E+02
DAV: 4 0.887807061398E+01 -0.29320E+01 -0.28666E+01 752 0.223E+01
DAV: 5 0.878261778038E+01 -0.95453E-01 -0.95080E-01 840 0.356E+00 0.195E+01
DAV: 6 0.202190559947E+02 0.11436E+02 -0.44010E+01 856 0.478E+01 0.150E+01
DAV: 7 0.221496883583E+02 0.19306E+01 -0.12309E+01 848 0.186E+01 0.806E+00
DAV: 8 0.230392139935E+02 0.88953E+00 -0.25749E+00 768 0.979E+00 0.500E+00
DAV: 9 0.232675541389E+02 0.22834E+00 -0.16263E+00 768 0.617E+00 0.231E+00
DAV: 10 0.233462397960E+02 0.78686E-01 -0.56902E-01 824 0.378E+00 0.123E+00
DAV: 11 0.233486500279E+02 0.24102E-02 -0.13701E-01 744 0.141E+00 0.526E-01
DAV: 12 0.233449745118E+02 -0.36755E-02 -0.14127E-02 784 0.645E-01 0.285E-01
DAV: 13 0.233413227283E+02 -0.36518E-02 -0.31058E-03 752 0.334E-01 0.151E-01
DAV: 14 0.233392086390E+02 -0.21141E-02 -0.16717E-03 760 0.239E-01 0.911E-02
DAV: 15 0.233373831881E+02 -0.18255E-02 -0.10231E-03 768 0.193E-01 0.631E-02
DAV: 16 0.233357892692E+02 -0.15939E-02 -0.79787E-04 752 0.128E-01 0.373E-02
DAV: 17 0.233351379199E+02 -0.65135E-03 -0.27646E-04 824 0.878E-02 0.212E-02
DAV: 18 0.233348313321E+02 -0.30659E-03 -0.81187E-05 696 0.376E-02 0.143E-02
DAV: 19 0.233346579766E+02 -0.17336E-03 -0.54570E-05 696 0.333E-02 0.801E-03
DAV: 20 0.233345439986E+02 -0.11398E-03 -0.21822E-05 616 0.204E-02 0.397E-03
DAV: 21 0.233345037798E+02 -0.40219E-04 -0.49122E-06 512 0.969E-03 0.230E-03
DAV: 22 0.233344702053E+02 -0.33574E-04 -0.51498E-06 528 0.756E-03 0.143E-03
DAV: 23 0.233344502563E+02 -0.19949E-04 -0.21184E-06 512 0.560E-03 0.723E-04
DAV: 24 0.233344415718E+02 -0.86845E-05 -0.11135E-06 496 0.354E-03
1 F= 0.23334442E+02 E0= 0.23352931E+02 d E =-.554694E-01