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
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 1 types and 1 ions
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
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!
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 14 x 14 x 14...
creating 32 CUFFT plans with grid size 14 x 14 x 14...
creating 32 CUFFT plans with grid size 14 x 14 x 14...
creating 32 CUFFT plans with grid size 14 x 14 x 14...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.717201619071E+02 0.71720E+02 -0.71662E+03 2964 0.991E+02
DAV: 2 -0.106826251244E+02 -0.82403E+02 -0.79602E+02 3176 0.285E+02
DAV: 3 -0.115838602360E+02 -0.90124E+00 -0.89768E+00 3276 0.297E+01
DAV: 4 -0.115858770723E+02 -0.20168E-02 -0.20129E-02 3120 0.170E+00
DAV: 5 -0.115858873708E+02 -0.10298E-04 -0.10296E-04 3296 0.112E-01 0.148E+01
DAV: 6 -0.110110425338E+02 0.57484E+00 -0.82894E-01 2988 0.112E+01 0.405E+00
DAV: 7 -0.109323970870E+02 0.78645E-01 -0.16977E-01 3276 0.482E+00 0.954E-01
DAV: 8 -0.109288232423E+02 0.35738E-02 -0.39543E-03 2988 0.826E-01 0.181E-01
DAV: 9 -0.109289334540E+02 -0.11021E-03 -0.10474E-04 3316 0.131E-01 0.754E-02
DAV: 10 -0.109289366895E+02 -0.32355E-05 -0.11764E-05 3044 0.419E-02 0.666E-03
DAV: 11 -0.109289403617E+02 -0.36721E-05 -0.21030E-07 3204 0.498E-03 0.105E-03
DAV: 12 -0.109289393637E+02 0.99802E-06 -0.80735E-09 1576 0.104E-03 0.720E-05
DAV: 13 -0.109289394486E+02 -0.84964E-07 -0.28646E-10 1484 0.226E-04
1 F= -.10928939E+02 E0= -.10928939E+02 d E =-.109289E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.214E-61 g(S)= 0.165E-01 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.165E-01
######################################################################
bond charge predicted
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Tetrahedron method does not include variations of the Fermi |
| occupations, so forces and stress will be inaccurate. We suggest |
| using a different smearing scheme ISMEAR = 1 or 2 for metals in |
| relaxations. |
| |
-----------------------------------------------------------------------------
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113462069192E+02 -0.41727E+00 -0.95963E+00 2924 0.425E+01 0.584E+00
DAV: 2 -0.109348142772E+02 0.41139E+00 -0.76662E-01 2896 0.108E+01 0.126E+00
DAV: 3 -0.109101876720E+02 0.24627E-01 -0.89729E-02 3092 0.371E+00 0.713E-01
DAV: 4 -0.109128216268E+02 -0.26340E-02 -0.14525E-03 2992 0.401E-01 0.149E-01
DAV: 5 -0.109129645835E+02 -0.14296E-03 -0.14984E-04 3212 0.134E-01 0.961E-03
DAV: 6 -0.109129662729E+02 -0.16894E-05 -0.14058E-06 3004 0.129E-02 0.147E-03
DAV: 7 -0.109129671070E+02 -0.83402E-06 -0.14722E-08 1800 0.148E-03 0.416E-04
DAV: 8 -0.109129670323E+02 0.74626E-07 -0.14867E-09 1484 0.508E-04
2 F= -.10912967E+02 E0= -.10912967E+02 d E =0.159724E-01
trial-energy change: 0.015972 1 .order 0.013985 -0.016540 0.044510
step: 0.2357(harm= 0.2709) dis= 0.00000 next Energy= -10.930863 (dE=-0.192E-02)
######################################################################
bond charge predicted
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Tetrahedron method does not include variations of the Fermi |
| occupations, so forces and stress will be inaccurate. We suggest |
| using a different smearing scheme ISMEAR = 1 or 2 for metals in |
| relaxations. |
| |
-----------------------------------------------------------------------------
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111701255086E+02 -0.25716E+00 -0.54678E+00 2936 0.317E+01 0.564E+00
DAV: 2 -0.109448803323E+02 0.22525E+00 -0.38854E-01 2912 0.798E+00 0.897E-01
DAV: 3 -0.109289168281E+02 0.15964E-01 -0.58724E-02 3072 0.303E+00 0.923E-01
DAV: 4 -0.109305666022E+02 -0.16498E-02 -0.10426E-03 3032 0.347E-01 0.103E-01
DAV: 5 -0.109306719707E+02 -0.10537E-03 -0.13680E-04 3196 0.145E-01 0.113E-02