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 0.830361282891E+03 0.83036E+03 -0.25083E+04 848 0.964E+02
DAV: 2 0.275250612162E+03 -0.55511E+03 -0.53817E+03 1048 0.290E+02
DAV: 3 0.173223422489E+03 -0.10203E+03 -0.98935E+02 848 0.126E+02
DAV: 4 0.168908684179E+03 -0.43147E+01 -0.42225E+01 824 0.245E+01
DAV: 5 0.168824859321E+03 -0.83825E-01 -0.83559E-01 800 0.340E+00 0.107E+02
DAV: 6 0.182710523886E+03 0.13886E+02 -0.43591E+01 768 0.372E+01 0.591E+01
DAV: 7 0.179416586463E+03 -0.32939E+01 -0.22486E+01 792 0.271E+01 0.170E+01
DAV: 8 0.186033034864E+03 0.66164E+01 -0.43721E+00 768 0.140E+01 0.714E+00
DAV: 9 0.186795103489E+03 0.76207E+00 -0.11564E+01 792 0.720E+00 0.813E+00
DAV: 10 0.186852407812E+03 0.57304E-01 -0.84453E-01 832 0.513E+00 0.673E+00
DAV: 11 0.187295599876E+03 0.44319E+00 -0.18862E+00 808 0.308E+00 0.254E+00
DAV: 12 0.187264828954E+03 -0.30771E-01 -0.12499E-01 736 0.111E+00 0.249E+00
DAV: 13 0.187197037195E+03 -0.67792E-01 -0.63129E-01 816 0.137E+00 0.458E+00
DAV: 14 0.187310635298E+03 0.11360E+00 -0.50357E-02 696 0.847E-01 0.220E+00
DAV: 15 0.187323344392E+03 0.12709E-01 -0.28925E-02 728 0.617E-01 0.691E-01
DAV: 16 0.187298423991E+03 -0.24920E-01 -0.69401E-02 816 0.421E-01 0.184E+00
DAV: 17 0.187318294022E+03 0.19870E-01 -0.38077E-02 720 0.273E-01 0.258E-01
DAV: 18 0.187311703964E+03 -0.65901E-02 -0.10470E-02 760 0.209E-01 0.797E-01
DAV: 19 0.187313292955E+03 0.15890E-02 -0.40531E-03 744 0.127E-01 0.114E-01
DAV: 20 0.187311458373E+03 -0.18346E-02 -0.15348E-03 736 0.941E-02 0.385E-01
DAV: 21 0.187311822487E+03 0.36411E-03 -0.13749E-03 744 0.656E-02 0.611E-02
DAV: 22 0.187311493704E+03 -0.32878E-03 -0.19072E-04 688 0.449E-02 0.674E-02
DAV: 23 0.187311388322E+03 -0.10538E-03 -0.14360E-04 568 0.226E-02 0.712E-02
DAV: 24 0.187311340489E+03 -0.47833E-04 -0.23630E-05 544 0.170E-02 0.449E-02
DAV: 25 0.187311307285E+03 -0.33204E-04 -0.15285E-05 552 0.117E-02 0.147E-02
DAV: 26 0.187311280867E+03 -0.26418E-04 -0.71374E-06 512 0.728E-03 0.896E-03