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
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
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 : 2 types and 109 ions
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 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.131673044932E+05 0.13167E+05 -0.70842E+05 9024 0.995E+02
DAV: 2 -0.471414893849E+03 -0.13639E+05 -0.13148E+05 7896 0.408E+02
DAV: 3 -0.114703144205E+04 -0.67562E+03 -0.64237E+03 10032 0.776E+01
DAV: 4 -0.117683574881E+04 -0.29804E+02 -0.28620E+02 9128 0.123E+01
DAV: 5 -0.117861940174E+04 -0.17837E+01 -0.17477E+01 10096 0.249E+00 0.248E+02
DAV: 6 -0.179167596881E+04 -0.61306E+03 -0.23302E+03 10976 0.645E+01 0.211E+02
DAV: 7 -0.523384514400E+04 -0.34422E+04 -0.50325E+04 9608 0.104E+02 0.294E+02
DAV: 8 -0.481746675201E+04 0.41638E+03 -0.17660E+04 9896 0.112E+02 0.343E+02
DAV: 9 -0.188727655948E+04 0.29302E+04 -0.43782E+03 9832 0.501E+01 0.156E+02
DAV: 10 -0.129372047217E+04 0.59356E+03 -0.36196E+03 10060 0.523E+01 0.123E+02
DAV: 11 -0.111354436283E+04 0.18018E+03 -0.20538E+03 10208 0.347E+01 0.727E+01
DAV: 12 -0.111879076374E+04 -0.52464E+01 -0.57153E+02 10152 0.227E+01 0.662E+01
DAV: 13 -0.111060565260E+04 0.81851E+01 -0.95299E+01 9688 0.123E+01 0.661E+01
DAV: 14 -0.110708008895E+04 0.35256E+01 -0.11657E+01 9208 0.342E+00 0.625E+01
DAV: 15 -0.111059033020E+04 -0.35102E+01 -0.17706E+00 9968 0.166E+00 0.650E+01
DAV: 16 -0.111057460246E+04 0.15728E-01 -0.12458E-01 8856 0.359E-01 0.650E+01
DAV: 17 -0.111025408686E+04 0.32052E+00 -0.78886E-02 9824 0.539E-01 0.648E+01
DAV: 18 -0.111368825483E+04 -0.34342E+01 -0.25094E+00 9544 0.245E+00 0.646E+01
DAV: 19 -0.111400978930E+04 -0.32153E+00 -0.13165E+00 9344 0.175E+00 0.643E+01
DAV: 20 -0.111451662789E+04 -0.50684E+00 -0.26755E+00 8624 0.236E+00 0.636E+01
DAV: 21 -0.111512120976E+04 -0.60458E+00 -0.16341E+00 8384 0.168E+00 0.644E+01
DAV: 22 -0.111780804732E+04 -0.26868E+01 -0.23600E+00 8672 0.202E+00 0.647E+01
DAV: 23 -0.111761689843E+04 0.19115E+00 -0.69187E+00 8360 0.370E+00 0.741E+01
DAV: 24 -0.114368634071E+04 -0.26069E+02 -0.35279E+01 8504 0.821E+00 0.125E+02
DAV: 25 -0.117625075996E+04 -0.32564E+02 -0.22634E+01 8952 0.603E+00 0.170E+02
DAV: 26 -0.117575574962E+04 0.49501E+00 -0.12148E+00 9720 0.112E+00 0.168E+02
DAV: 27 -0.117400423282E+04 0.17515E+01 -0.26013E+00 8920 0.232E+00 0.173E+02
DAV: 28 -0.115330912967E+04 0.20695E+02 -0.57173E+00 9104 0.288E+00 0.155E+02
DAV: 29 -0.111362603708E+04 0.39683E+02 -0.51955E+01 8928 0.803E+00 0.986E+01
DAV: 30 -0.110689748861E+04 0.67285E+01 -0.62443E+00 9776 0.349E+00 0.910E+01
DAV: 31 -0.109858387758E+04 0.83136E+01 -0.51571E+00 8840 0.312E+00 0.738E+01
DAV: 32 -0.109362418214E+04 0.49597E+01 -0.41862E+00 8552 0.292E+00 0.532E+01
DAV: 33 -0.109180932642E+04 0.18149E+01 -0.17468E+01 8640 0.550E+00 0.241E+01
DAV: 34 -0.108971635188E+04 0.20930E+01 -0.31729E+00 9016 0.226E+00 0.199E+01
DAV: 35 -0.108761753371E+04 0.20988E+01 -0.32240E+00 9392 0.178E+00 0.160E+01
DAV: 36 -0.108874275580E+04 -0.11252E+01 -0.13887E+00 8872 0.149E+00 0.188E+01
DAV: 37 -0.108754191693E+04 0.12008E+01 -0.10805E+00 9296 0.122E+00 0.154E+01
DAV: 38 -0.108726727012E+04 0.27465E+00 -0.77443E-01 9600 0.116E+00 0.145E+01
DAV: 39 -0.108689836266E+04 0.36891E+00 -0.61003E-01 9264 0.103E+00 0.101E+01
DAV: 40 -0.108672079751E+04 0.17757E+00 -0.60654E-01 9536 0.968E-01 0.779E+00
DAV: 41 -0.108667844217E+04 0.42355E-01 -0.11264E-01 8920 0.475E-01 0.866E+00
DAV: 42 -0.108660763955E+04 0.70803E-01 -0.54259E-02 9384 0.373E-01 0.889E+00
DAV: 43 -0.108656786455E+04 0.39775E-01 -0.36830E-02 9480 0.304E-01 0.923E+00
DAV: 44 -0.108655829547E+04 0.95691E-02 -0.28491E-02 9480 0.267E-01 0.967E+00
DAV: 45 -0.108648411997E+04 0.74175E-01 -0.35059E-02 8600 0.261E-01 0.842E+00
DAV: 46 -0.108638989934E+04 0.94221E-01 -0.12652E-01 8496 0.471E-01 0.515E+00
DAV: 47 -0.108637832424E+04 0.11575E-01 -0.13504E-02 9584 0.143E-01 0.440E+00
DAV: 48 -0.108637615443E+04 0.21698E-02 -0.12893E-03 9240 0.477E-02 0.438E+00
DAV: 49 -0.108636400644E+04 0.12148E-01 -0.84878E-03 8376 0.128E-01 0.343E+00
DAV: 50 -0.108635380523E+04 0.10201E-01 -0.23223E-02 8352 0.212E-01 0.178E+00
DAV: 51 -0.108635494143E+04 -0.11362E-02 -0.70807E-03 8512 0.116E-01 0.206E+00
DAV: 52 -0.108635169092E+04 0.32505E-02 -0.27980E-03 8544 0.708E-02 0.153E+00
DAV: 53 -0.108635020897E+04 0.14820E-02 -0.69933E-04 9280 0.383E-02 0.129E+00
DAV: 54 -0.108634869092E+04 0.15181E-02 -0.11213E-03 8736 0.558E-02 0.930E-01
DAV: 55 -0.108634709477E+04 0.15961E-02 -0.26425E-03 8736 0.769E-02 0.373E-01
DAV: 56 -0.108634711786E+04 -0.23092E-04 -0.60376E-04 9104 0.439E-02 0.275E-01
DAV: 57 -0.108634689232E+04 0.22554E-03 -0.66552E-04 8992 0.394E-02 0.273E-01
DAV: 58 -0.108634689294E+04 -0.61787E-06 -0.29660E-04 9328 0.243E-02 0.214E-01
DAV: 59 -0.108634689634E+04 -0.33954E-05 -0.18812E-04 8384 0.224E-02 0.743E-02
DAV: 60 -0.108634691307E+04 -0.16734E-04 -0.22346E-05 5736 0.894E-03
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
1 F= -.10863469E+04 E0= -.10863518E+04 d E =0.146947E-01