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
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 : 4 types and 103 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 140 x 54 x 54...
creating 32 CUFFT plans with grid size 140 x 54 x 54...
creating 32 CUFFT plans with grid size 140 x 54 x 54...
creating 32 CUFFT plans with grid size 140 x 54 x 54...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.147416579057E+05 0.14742E+05 -0.78476E+05 8144 0.136E+03
DAV: 2 0.357651243504E+03 -0.14384E+05 -0.13855E+05 7012 0.462E+02
DAV: 3 -0.261498295406E+03 -0.61915E+03 -0.57537E+03 8612 0.883E+01
DAV: 4 -0.292204555569E+03 -0.30706E+02 -0.29861E+02 8480 0.154E+01
DAV: 5 -0.293446173426E+03 -0.12416E+01 -0.12344E+01 9080 0.276E+00 0.918E+02
DAV: 6 -0.429496270042E+03 -0.13605E+03 -0.71161E+02 7880 0.644E+01 0.401E+02
DAV: 7 -0.772125600299E+04 -0.72918E+04 -0.56096E+04 9336 0.314E+02 0.321E+03
DAV: 8 -0.776102595621E+04 -0.39770E+02 -0.56049E+03 7472 0.822E+01 0.394E+03
DAV: 9 -0.742507787783E+04 0.33595E+03 -0.57391E+02 8776 0.206E+01 0.449E+03
DAV: 10 -0.732915421738E+04 0.95924E+02 -0.78632E+01 9856 0.569E+00 0.458E+03
DAV: 11 -0.732079730528E+04 0.83569E+01 -0.61042E+00 9488 0.131E+00 0.463E+03
DAV: 12 -0.726946612731E+04 0.51331E+02 -0.29821E+00 8192 0.156E+00 0.455E+03
DAV: 13 -0.720230666516E+04 0.67159E+02 -0.11312E+00 7824 0.130E+00 0.457E+03
DAV: 14 -0.787353429009E+04 -0.67123E+03 -0.97725E+01 7856 0.279E+01 0.508E+03
DAV: 15 -0.787605201748E+04 -0.25177E+01 -0.20878E+01 7464 0.388E+00 0.507E+03
DAV: 16 -0.792236216080E+04 -0.46310E+02 -0.15815E+00 9568 0.152E+00 0.507E+03
DAV: 17 -0.855921689088E+04 -0.63685E+03 -0.75709E+01 7688 0.255E+01 0.500E+03
DAV: 18 -0.847604981005E+04 0.83167E+02 -0.30324E+01 7536 0.626E+00 0.490E+03
DAV: 19 -0.839326802771E+04 0.82782E+02 -0.50366E+00 7848 0.230E+00 0.500E+03
DAV: 20 -0.817274644288E+04 0.22052E+03 -0.10062E+01 7456 0.427E+00 0.497E+03
DAV: 21 -0.799192300050E+04 0.18082E+03 -0.45279E+00 7768 0.229E+00 0.498E+03
DAV: 22 -0.604829639385E+04 0.19436E+04 -0.75681E+01 7752 0.241E+01 0.513E+03
DAV: 23 -0.274122878446E+04 0.33071E+04 -0.40119E+04 10008 0.744E+01 0.278E+03
DAV: 24 -0.329267211592E+04 -0.55144E+03 -0.74420E+03 8312 0.839E+01 0.193E+03
DAV: 25 -0.153183338707E+04 0.17608E+04 -0.29508E+03 8784 0.815E+01 0.221E+03
DAV: 26 -0.351839631110E+04 -0.19866E+04 -0.18899E+04 10364 0.173E+02 0.237E+03
DAV: 27 -0.378018400241E+04 -0.26179E+03 -0.33884E+03 7920 0.528E+01 0.346E+03
DAV: 28 -0.371062250663E+04 0.69561E+02 -0.21602E+03 8560 0.172E+01 0.410E+03
DAV: 29 -0.348397669873E+04 0.22665E+03 -0.45192E+02 8364 0.138E+01 0.465E+03
DAV: 30 -0.574217865952E+11 -0.57422E+11 -0.15635E+10 11464 0.868E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1376.00001 new 1321.59737
0.885E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.935645824716134E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.935645824716134E-005
-2.935645824716134E-005
-2.935645824716134E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.060607917082453E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.060607917082453E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.060607917082453E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.060607917082453E-004
DAV: 31 -0.811794431195E+06 0.57421E+11 -0.38836E+05 11056 0.113E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1321.59737 new 1435.16015
0.292E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
5.808254421002261E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
5.808254421002261E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
5.808254421002261E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
5.808254421002261E-005
DAV: 32 -0.211456734441E+06 0.60034E+06 -0.13157E+05 9428 0.654E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1435.16015 new 1411.74578
0.213E+03
DAV: 33 -0.427486491012E+07 -0.40634E+07 -0.39057E+07 9368 0.982E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1411.74578 new 1294.76261
0.190E+03
DAV: 34 -0.445512868377E+07 -0.18026E+06 -0.10394E+05 9060 0.122E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1294.76261 new 1189.39578
0.223E+03
DAV: 35 -0.239099224870E+09 -0.23464E+09 -0.13850E+08 7392 0.218E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1189.39578 new 1079.59577
0.373E+03
DAV: 36 -0.691854745027E+09 -0.45276E+09 -0.14812E+06 6768 0.359E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1079.59577 new 1037.97885
0.445E+03
DAV: 37 -0.482319642775E+09 0.20954E+09 -0.21001E+05 6872 0.392E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1037.97885 new 1044.29335
0.480E+03
DAV: 38 -0.127324873540E+10 -0.79093E+09 -0.12010E+09 6752 0.451E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1044.29335 new 1027.73954
0.548E+03
DAV: 39 -0.147997193475E+10 -0.20672E+09 -0.22813E+05 6712 0.442E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1027.73954 new 1006.85547
0.590E+03
DAV: 40 -0.181645487517E+10 -0.33648E+09 -0.77646E+09 6752 0.497E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1006.85547 new 941.64179
0.623E+03
DAV: 41 -0.172360941756E+09 0.16441E+10 -0.16711E+09 6816 0.504E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 941.64179 new 926.01338
0.693E+03
DAV: 42 -0.636167815132E+09 -0.46381E+09 -0.16994E+09 7144 0.517E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 926.01338 new 904.52208
0.773E+03
DAV: 43 -0.157601679152E+10 -0.93985E+09 -0.39945E+09 7328 0.606E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 904.52208 new 859.40819
0.732E+03
DAV: 44 -0.195467980686E+10 -0.37866E+09 -0.79713E+09 7976 0.657E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 859.40819 new 843.51528
0.730E+03
DAV: 45 -0.186961729266E+10 0.85063E+08 -0.10318E+10 8856 0.642E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 843.51528 new 799.34754
0.693E+03
DAV: 46 -0.296189739676E+10 -0.10923E+10 -0.37315E+09 8704 0.630E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 799.34754 new 823.11096
0.730E+03
DAV: 47 -0.124022999371E+10 0.17217E+10 -0.97028E+08 9040 0.677E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 823.11096 new 830.83486
0.775E+03
DAV: 48 -0.273146326597E+10 -0.14912E+10 -0.47292E+09 9080 0.707E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 830.83486 new 837.70246
0.771E+03
DAV: 49 -0.499604988235E+10 -0.22646E+10 -0.17347E+10 9136 0.734E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 837.70246 new 821.64620
0.786E+03
DAV: 50 -0.485305734946E+10 0.14299E+09 -0.62220E+09 9384 0.727E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 821.64620 new 770.10885
0.762E+03
DAV: 51 -0.706265741503E+10 -0.22096E+10 -0.18618E+10 9520 0.754E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 770.10885 new 807.18897
0.757E+03
DAV: 52 -0.130000241975E+10 0.57627E+10 -0.91337E+08 9544 0.796E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 807.18897 new 864.67731
0.255E+03
DAV: 53 -0.555571730570E+09 0.74443E+09 -0.69944E+08 10120 0.802E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 864.67731 new 881.63469
0.208E+03
DAV: 54 -0.257425407717E+10 -0.20187E+10 -0.25899E+09 9640 0.789E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 881.63469 new 846.36670
0.210E+03
DAV: 55 -0.137856309405E+10 0.11957E+10 -0.11673E+10 9792 0.800E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 846.36670 new 868.63836
0.213E+03
DAV: 56 -0.156199084058E+10 -0.18343E+09 -0.21007E+09 9344 0.912E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 868.63836 new 843.18883
0.196E+03
DAV: 57 -0.360864252022E+10 -0.20467E+10 -0.17065E+10 9536 0.916E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 843.18883 new 849.67759
0.206E+03
DAV: 58 -0.367472945553E+10 -0.66087E+08 -0.32814E+10 9564 0.968E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 849.67759 new 862.61413
0.222E+03
DAV: 59 -0.157063316367E+10 0.21041E+10 -0.93757E+09 9568 0.102E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 862.61413 new 837.44107
0.227E+03
DAV: 60 -0.517475462518E+09 0.10532E+10 -0.25136E+07 9592 0.104E+04
-----------------------------------------------------------------------------
| |
| 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 : 4083 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------