Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.214741027805E+05 0.21474E+05 -0.72490E+05 9280 0.101E+03
DAV: 2 0.755891499437E+04 -0.13915E+05 -0.13386E+05 7976 0.416E+02
DAV: 3 0.680326035105E+04 -0.75565E+03 -0.71464E+03 10144 0.844E+01
DAV: 4 0.676253622112E+04 -0.40724E+02 -0.37952E+02 9520 0.144E+01
DAV: 5 0.675998790475E+04 -0.25483E+01 -0.24928E+01 10440 0.324E+00 0.169E+03
DAV: 6 0.431764325676E+04 -0.24423E+04 -0.16754E+04 10796 0.119E+02 0.966E+02
DAV: 7 -0.115672993679E+06 -0.11999E+06 -0.16256E+06 11512 0.688E+02 0.308E+03
DAV: 8 -0.752141084914E+05 0.40459E+05 -0.72108E+04 11440 0.483E+02 0.361E+03
DAV: 9 -0.808048811045E+05 -0.55908E+04 -0.16338E+04 13888 0.178E+02 0.437E+03
DAV: 10 -0.705435602977E+05 0.10261E+05 -0.32311E+03 13040 0.722E+01 0.427E+03
DAV: 11 0.299937785593E+04 0.73543E+05 -0.44213E+05 12416 0.331E+02 0.126E+03
DAV: 12 0.188467551797E+04 -0.11147E+04 -0.63423E+04 10372 0.329E+02 0.123E+03
DAV: 13 -0.137010446499E+04 -0.32548E+04 -0.12101E+04 9404 0.127E+02 0.178E+03
DAV: 14 0.230938959361E+03 0.16010E+04 -0.16848E+03 9768 0.562E+01 0.184E+03
DAV: 15 -0.914795353739E+03 -0.11457E+04 -0.57190E+03 8960 0.543E+01 0.133E+03
DAV: 16 0.290083919813E+04 0.38156E+04 -0.10022E+03 8848 0.430E+01 0.107E+03
DAV: 17 0.397379586126E+04 0.10730E+04 -0.54307E+02 8512 0.287E+01 0.117E+03
DAV: 18 0.529385586426E+04 0.13201E+04 -0.30000E+02 8784 0.160E+01 0.118E+03
DAV: 19 0.501614108471E+04 -0.27771E+03 -0.13196E+03 10048 0.465E+01 0.112E+03
DAV: 20 0.557475691984E+04 0.55862E+03 -0.11646E+04 10424 0.548E+01 0.970E+02
DAV: 21 0.616652831547E+04 0.59177E+03 -0.32375E+03 10384 0.499E+01 0.738E+02
DAV: 22 0.637051267497E+04 0.20398E+03 -0.87182E+02 10020 0.281E+01 0.561E+02
DAV: 23 0.636076229809E+04 -0.97504E+01 -0.10791E+02 9872 0.992E+00 0.579E+02
DAV: 24 0.634873710193E+04 -0.12025E+02 -0.10183E+01 9904 0.383E+00 0.572E+02
DAV: 25 0.627256046145E+04 -0.76177E+02 -0.36003E+01 8788 0.106E+01 0.571E+02
DAV: 26 0.626408329752E+04 -0.84772E+01 -0.60349E+00 9360 0.238E+00 0.571E+02
DAV: 27 0.626076697755E+04 -0.33163E+01 -0.13762E+00 9536 0.178E+00 0.568E+02
DAV: 28 0.626927213483E+04 0.85052E+01 -0.16121E-01 8840 0.491E-01 0.566E+02
DAV: 29 0.644253552429E+04 0.17326E+03 -0.48928E+01 9040 0.105E+01 0.555E+02
DAV: 30 0.653002992597E+04 0.87494E+02 -0.14557E+02 9992 0.707E+00 0.531E+02
DAV: 31 0.653952716345E+04 0.94972E+01 -0.29376E+01 9248 0.704E+00 0.539E+02
DAV: 32 0.670708732080E+04 0.16756E+03 -0.81849E+01 9416 0.111E+01 0.464E+02
DAV: 33 0.674468298664E+04 0.37596E+02 -0.16003E+02 10032 0.803E+00 0.419E+02
DAV: 34 0.678583829105E+04 0.41155E+02 -0.76611E+01 9952 0.620E+00 0.381E+02
DAV: 35 0.674685551038E+04 -0.38983E+02 -0.36181E+01 9840 0.738E+00 0.264E+02
DAV: 36 0.675082795358E+04 0.39724E+01 -0.27666E+00 9528 0.169E+00 0.258E+02
DAV: 37 0.665089855241E+04 -0.99929E+02 -0.23664E+01 9384 0.820E+00 0.234E+02
DAV: 38 0.670510902694E+04 0.54210E+02 -0.67201E+00 9152 0.260E+00 0.222E+02
DAV: 39 0.670414423158E+04 -0.96480E+00 -0.18500E+00 11144 0.695E-01 0.221E+02
DAV: 40 0.671882118324E+04 0.14677E+02 -0.25362E+01 8816 0.285E+00 0.224E+02
DAV: 41 0.672157168034E+04 0.27505E+01 -0.86052E-01 9408 0.129E+00 0.226E+02
DAV: 42 0.674413034637E+04 0.22559E+02 -0.27554E+00 8960 0.219E+00 0.231E+02
DAV: 43 0.673396977078E+04 -0.10161E+02 -0.17581E+00 9496 0.889E-01 0.227E+02
DAV: 44 0.674945313460E+04 0.15483E+02 -0.81981E+00 8960 0.172E+00 0.227E+02
DAV: 45 0.674095498221E+04 -0.84982E+01 -0.14454E+00 9728 0.121E+00 0.222E+02
DAV: 46 0.673439876290E+04 -0.65562E+01 -0.97702E-01 9072 0.144E+00 0.212E+02
DAV: 47 0.673298676305E+04 -0.14120E+01 -0.29692E-01 10232 0.545E-01 0.213E+02
DAV: 48 0.673284115845E+04 -0.14560E+00 -0.84563E-02 9976 0.371E-01 0.213E+02
DAV: 49 0.673494677565E+04 0.21056E+01 -0.20451E-01 8984 0.634E-01 0.215E+02
DAV: 50 0.673493877492E+04 -0.80007E-02 -0.69256E-01 8920 0.122E+00 0.215E+02
DAV: 51 0.653937366145E+04 -0.19557E+03 -0.95411E+02 9788 0.243E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00164 new 1543.43700
0.608E+02
DAV: 52 -0.902396674471E+08 -0.90246E+08 -0.90237E+08 10440 0.231E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1543.43700 new 1538.00256
0.895E+02
DAV: 53 -0.457227665166E+10 -0.44820E+10 -0.41289E+09 9712 0.974E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1538.00256 new 1507.48616
0.976E+02
DAV: 54 -0.308633578647E+10 0.14859E+10 -0.30138E+10 8668 0.317E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1507.48616 new 1490.86878
0.128E+03
DAV: 55 -0.444780390820E+09 0.26416E+10 -0.14111E+08 8288 0.101E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1490.86878 new 1467.05311
0.159E+03
DAV: 56 -0.321023082838E+09 0.12376E+09 -0.12019E+07 8524 0.187E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1467.05311 new 1371.85018
0.182E+03
DAV: 57 -0.286785118976E+10 -0.25468E+10 -0.19464E+10 9156 0.259E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1371.85018 new 1274.32728
0.206E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.016651959439869E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.016651959439869E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.016651959439869E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.016651959439869E-004
DAV: 58 -0.848013172259E+09 0.20198E+10 -0.47655E+09 9240 0.352E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1274.32728 new 1197.76324
0.211E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
8.832684339478564E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
8.832684339478564E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
8.832684339478564E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
8.832684339478564E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
2.945918747217746E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
2.945918747217746E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
2.945918747217746E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
2.945918747217746E-005
DAV: 59 -0.766706642436E+09 0.81307E+08 -0.50468E+08 9796 0.362E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1197.76324 new 1147.51362
0.217E+03
DAV: 60 -0.446915486010E+10 -0.37024E+10 -0.38855E+10 9140 0.406E+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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 5242 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------