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 0 (rank 0, local rank 0, 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 : 2 types and 130 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 144 x 50 x 50...
creating 32 CUFFT plans with grid size 144 x 50 x 50...
creating 32 CUFFT plans with grid size 144 x 50 x 50...
creating 32 CUFFT plans with grid size 144 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.924074640492E+04 0.92407E+04 -0.45116E+05 5664 0.157E+03
DAV: 2 0.191061947856E+03 -0.90497E+04 -0.87648E+04 5600 0.408E+02
DAV: 3 -0.808595140509E+03 -0.99966E+03 -0.90476E+03 5848 0.181E+02
DAV: 4 -0.913088075272E+03 -0.10449E+03 -0.95925E+02 9600 0.451E+01
DAV: 5 -0.923296620556E+03 -0.10209E+02 -0.97166E+01 9816 0.117E+01 0.397E+02
DAV: 6 -0.145732215186E+05 -0.13650E+05 -0.10476E+05 8560 0.131E+03 0.167E+03
DAV: 7 -0.753005022970E+04 0.70432E+04 -0.15096E+04 8264 0.315E+02 0.674E+02
DAV: 8 -0.696120514887E+04 0.56885E+03 -0.15996E+05 10520 0.326E+02 0.194E+03
DAV: 9 -0.104453487814E+05 -0.34841E+04 -0.20993E+04 8008 0.306E+02 0.121E+03
DAV: 10 -0.137310990351E+04 0.90722E+04 -0.22268E+04 8100 0.189E+02 0.526E+02
DAV: 11 -0.120772348177E+04 0.16539E+03 -0.16564E+04 8248 0.238E+02 0.594E+02
DAV: 12 -0.146535628336E+04 -0.25763E+03 -0.11080E+04 8896 0.250E+02 0.349E+02
DAV: 13 -0.101679613504E+04 0.44856E+03 -0.89411E+03 9948 0.225E+02 0.346E+02
DAV: 14 -0.112253513466E+04 -0.10574E+03 -0.80426E+03 9640 0.253E+02 0.268E+02
DAV: 15 -0.660265002793E+03 0.46227E+03 -0.26710E+03 9240 0.173E+02 0.201E+02
DAV: 16 -0.610077458938E+03 0.50188E+02 -0.12998E+03 9704 0.123E+02 0.177E+02
DAV: 17 -0.679497537098E+03 -0.69420E+02 -0.78480E+02 10304 0.116E+02 0.201E+02
DAV: 18 -0.631336701406E+03 0.48161E+02 -0.40834E+02 10400 0.958E+01 0.203E+02
DAV: 19 -0.606036596605E+03 0.25300E+02 -0.29223E+02 10160 0.765E+01 0.174E+02
DAV: 20 -0.581103870612E+03 0.24933E+02 -0.16732E+02 9960 0.576E+01 0.145E+02
DAV: 21 -0.560414586189E+03 0.20689E+02 -0.81444E+01 9608 0.458E+01 0.122E+02
DAV: 22 -0.548035106160E+03 0.12379E+02 -0.20278E+01 8024 0.172E+01 0.110E+02
DAV: 23 -0.549234297050E+03 -0.11992E+01 -0.75658E+00 9328 0.140E+01 0.114E+02
DAV: 24 -0.599816275584E+03 -0.50582E+02 -0.59868E+01 10128 0.470E+01 0.145E+02
DAV: 25 -0.604611317250E+03 -0.47950E+01 -0.92933E+01 9824 0.551E+01 0.139E+02
DAV: 26 -0.584241492919E+03 0.20370E+02 -0.97117E+01 10208 0.536E+01 0.116E+02
DAV: 27 -0.574590392570E+03 0.96511E+01 -0.71207E+01 10408 0.479E+01 0.109E+02
DAV: 28 -0.567066909129E+03 0.75235E+01 -0.57485E+01 10320 0.427E+01 0.100E+02
DAV: 29 -0.570587363071E+03 -0.35205E+01 -0.48366E+01 9960 0.431E+01 0.107E+02
DAV: 30 -0.553117288104E+03 0.17470E+02 -0.34611E+01 9464 0.346E+01 0.844E+01
DAV: 31 -0.552510682480E+03 0.60661E+00 -0.34448E+01 9816 0.335E+01 0.896E+01
DAV: 32 -0.553122685485E+03 -0.61200E+00 -0.33751E+01 10016 0.340E+01 0.912E+01
DAV: 33 -0.547466535000E+03 0.56562E+01 -0.24944E+01 9824 0.299E+01 0.852E+01
DAV: 34 -0.541128382681E+03 0.63382E+01 -0.18145E+01 9976 0.246E+01 0.787E+01
DAV: 35 -0.535998284622E+03 0.51301E+01 -0.13607E+01 9744 0.209E+01 0.713E+01
DAV: 36 -0.531773946327E+03 0.42243E+01 -0.87366E+00 9200 0.177E+01 0.649E+01
DAV: 37 -0.530101910187E+03 0.16720E+01 -0.66899E+00 9592 0.139E+01 0.620E+01
DAV: 38 -0.527651975869E+03 0.24499E+01 -0.47087E+00 8744 0.130E+01 0.611E+01
DAV: 39 -0.525738940724E+03 0.19130E+01 -0.29705E+00 9024 0.907E+00 0.575E+01
DAV: 40 -0.526641053538E+03 -0.90211E+00 -0.40901E+00 9072 0.119E+01 0.596E+01
DAV: 41 -0.525231645578E+03 0.14094E+01 -0.42054E+00 8992 0.119E+01 0.585E+01
DAV: 42 -0.523944746850E+03 0.12869E+01 -0.25096E+00 8800 0.917E+00 0.558E+01
DAV: 43 -0.523166182133E+03 0.77856E+00 -0.15919E+00 8992 0.700E+00 0.564E+01
DAV: 44 -0.522802785303E+03 0.36340E+00 -0.17581E+00 8784 0.780E+00 0.576E+01
DAV: 45 -0.522292629615E+03 0.51016E+00 -0.15964E+00 9096 0.726E+00 0.565E+01
DAV: 46 -0.522209490434E+03 0.83139E-01 -0.14678E+00 9696 0.685E+00 0.574E+01
DAV: 47 -0.521430824418E+03 0.77867E+00 -0.12127E+00 9400 0.625E+00 0.572E+01
DAV: 48 -0.520952172327E+03 0.47865E+00 -0.64248E-01 9392 0.452E+00 0.580E+01
DAV: 49 -0.520907459729E+03 0.44713E-01 -0.68704E-01 9696 0.458E+00 0.587E+01
DAV: 50 -0.520561142028E+03 0.34632E+00 -0.73822E-01 9048 0.497E+00 0.607E+01
DAV: 51 -0.979372229249E+03 -0.45881E+03 -0.27917E+02 9904 0.130E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.00060 new 1160.47575
0.263E+02
DAV: 52 -0.180396282567E+05 -0.17060E+05 -0.15492E+05 10040 0.495E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1160.47575 new 1189.66479
0.292E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.260420276296303E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.260420276296303E-005
-1.260420276296303E-005
-1.260420276296303E-005
DAV: 53 -0.367898915485E+04 0.14361E+05 -0.91614E+03 9840 0.557E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1189.66479 new 1183.65832
0.263E+02
DAV: 54 -0.733777829243E+04 -0.36588E+04 -0.10637E+03 9588 0.720E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1183.65832 new 1170.89387
0.218E+02
DAV: 55 -0.139515001931E+05 -0.66137E+04 -0.41695E+03 9688 0.806E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1170.89387 new 1182.37188
0.220E+02
DAV: 56 -0.356300510611E+06 -0.34235E+06 -0.29688E+06 8736 0.129E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1182.37188 new 1151.75105
0.342E+02
DAV: 57 -0.308348949510E+05 0.32547E+06 -0.40151E+03 8648 0.118E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1151.75105 new 1181.39136
0.301E+02
DAV: 58 -0.531687301718E+06 -0.50085E+06 -0.40106E+06 9052 0.200E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1181.39136 new 1138.02213
0.438E+02
DAV: 59 -0.251013255629E+05 0.50659E+06 -0.69217E+03 8488 0.227E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1138.02213 new 1152.78147
0.500E+02
DAV: 60 -0.665027532674E+07 -0.66252E+07 -0.66120E+07 8940 0.368E+02
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1152.78147 new 1099.17634
1 F= -.66502753E+07 E0= -.66502753E+07 d E =0.195823E-01