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 2 (rank 2, local rank 2, 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 0.133363395015E+05 0.13336E+05 -0.70404E+05 9456 0.998E+02
DAV: 2 -0.481167314965E+03 -0.13818E+05 -0.13334E+05 7872 0.411E+02
DAV: 3 -0.115738452371E+04 -0.67622E+03 -0.64627E+03 10016 0.787E+01
DAV: 4 -0.118579860545E+04 -0.28414E+02 -0.27410E+02 9200 0.120E+01
DAV: 5 -0.118730576512E+04 -0.15072E+01 -0.14806E+01 10016 0.218E+00 0.174E+02
DAV: 6 -0.223335884308E+04 -0.10461E+04 -0.57466E+03 11072 0.757E+01 0.234E+02
DAV: 7 -0.204886647236E+04 0.18449E+03 -0.18004E+04 10004 0.665E+01 0.190E+02
DAV: 8 -0.299504821199E+04 -0.94618E+03 -0.18730E+04 10416 0.799E+01 0.224E+02
DAV: 9 -0.119802077574E+04 0.17970E+04 -0.61768E+03 10628 0.457E+01 0.105E+02
DAV: 10 -0.128261796967E+04 -0.84597E+02 -0.39335E+03 11028 0.471E+01 0.101E+02
DAV: 11 -0.112165980798E+04 0.16096E+03 -0.13565E+03 10984 0.335E+01 0.618E+01
DAV: 12 -0.108715212726E+04 0.34508E+02 -0.31280E+02 9864 0.166E+01 0.537E+01
DAV: 13 -0.108809607434E+04 -0.94395E+00 -0.70964E+01 9520 0.811E+00 0.521E+01
DAV: 14 -0.108625230904E+04 0.18438E+01 -0.63513E+00 9904 0.281E+00 0.496E+01
DAV: 15 -0.108636625204E+04 -0.11394E+00 -0.10684E+00 9136 0.577E-01 0.495E+01
DAV: 16 -0.108639189174E+04 -0.25640E-01 -0.95728E-02 10440 0.417E-01 0.494E+01
DAV: 17 -0.108637257946E+04 0.19312E-01 -0.68638E-02 9560 0.280E-01 0.496E+01
DAV: 18 -0.108724886950E+04 -0.87629E+00 -0.27017E+00 9128 0.262E+00 0.501E+01
DAV: 19 -0.108734337266E+04 -0.94503E-01 -0.11430E+00 9200 0.143E+00 0.502E+01
DAV: 20 -0.108759626906E+04 -0.25290E+00 -0.12890E-01 9272 0.379E-01 0.503E+01
DAV: 21 -0.108780716119E+04 -0.21089E+00 -0.50346E-01 9488 0.102E+00 0.500E+01
DAV: 22 -0.108775058024E+04 0.56581E-01 -0.48926E-01 9296 0.106E+00 0.496E+01
DAV: 23 -0.110140354826E+04 -0.13653E+02 -0.40721E+01 8512 0.897E+00 0.780E+01
DAV: 24 -0.110364606773E+04 -0.22425E+01 -0.53910E+00 9504 0.241E+00 0.836E+01
DAV: 25 -0.110442957786E+04 -0.78351E+00 -0.46098E-01 9136 0.898E-01 0.862E+01
DAV: 26 -0.111021674366E+04 -0.57872E+01 -0.21833E+00 8984 0.193E+00 0.959E+01
DAV: 27 -0.111843526952E+04 -0.82185E+01 -0.21359E+00 8488 0.196E+00 0.110E+02
DAV: 28 -0.113847858015E+04 -0.20043E+02 -0.75762E+00 8456 0.309E+00 0.134E+02
DAV: 29 -0.118624996147E+04 -0.47771E+02 -0.20817E+01 8680 0.577E+00 0.174E+02
DAV: 30 -0.118662495489E+04 -0.37499E+00 -0.16874E+00 9912 0.115E+00 0.174E+02
DAV: 31 -0.119113348505E+04 -0.45085E+01 -0.16734E+00 9592 0.904E-01 0.176E+02
DAV: 32 -0.119694063705E+04 -0.58072E+01 -0.30442E-01 9216 0.681E-01 0.180E+02
DAV: 33 -0.119376320582E+04 0.31774E+01 -0.12885E-01 8960 0.443E-01 0.177E+02
DAV: 34 -0.118302917488E+04 0.10734E+02 -0.11932E+00 8904 0.136E+00 0.166E+02
DAV: 35 -0.118460686056E+04 -0.15777E+01 -0.10028E-01 8592 0.350E-01 0.168E+02
DAV: 36 -0.111288754811E+04 0.71719E+02 -0.10382E+04 8848 0.955E+01 0.164E+02
DAV: 37 -0.111134702099E+04 0.15405E+01 -0.23889E+01 12368 0.356E+00 0.163E+02
DAV: 38 -0.117335695935E+04 -0.62010E+02 -0.32239E+02 8856 0.287E+00 0.163E+02
DAV: 39 -0.117834770319E+04 -0.49907E+01 -0.48926E+01 9104 0.111E+00 0.163E+02
DAV: 40 -0.117822574259E+04 0.12196E+00 -0.10863E+01 10000 0.517E-01 0.162E+02
DAV: 41 -0.117839910355E+04 -0.17336E+00 -0.80683E+00 9704 0.257E-01 0.161E+02
DAV: 42 -0.117966782604E+04 -0.12687E+01 -0.84428E+00 9680 0.160E-01 0.161E+02
DAV: 43 -0.117972223957E+04 -0.54414E-01 -0.50266E-01 8488 0.449E-02 0.161E+02
DAV: 44 -0.117974206819E+04 -0.19829E-01 -0.19661E+00 9564 0.900E-02 0.161E+02
DAV: 45 -0.117974585480E+04 -0.37866E-02 -0.12663E-01 8416 0.198E-02 0.161E+02
DAV: 46 -0.118004198939E+04 -0.29613E+00 -0.46181E-03 9304 0.806E-02 0.161E+02
DAV: 47 -0.117989691875E+04 0.14507E+00 -0.35271E-02 9468 0.847E-02 0.161E+02
DAV: 48 -0.265680501310E+04 -0.14769E+04 -0.10163E+04 12344 0.234E+01 0.236E+03
DAV: 49 -0.439582502270E+09 -0.43958E+09 -0.58435E+08 14104 0.120E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00023 new 1522.41992
0.575E+03
DAV: 50 -0.620148295827E+06 0.43896E+09 -0.97794E+05 8120 0.121E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1522.41992 new 1517.95792
0.220E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-5.847883279277162E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-5.847883279277162E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-5.847883279277162E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-5.847883279277162E-005
DAV: 51 -0.186500672979E+08 -0.18030E+08 -0.78590E+06 9776 0.204E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1517.95792 new 1527.16395
0.191E+02
DAV: 52 -0.286348742226E+10 -0.28448E+10 -0.28287E+10 8484 0.118E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1527.16395 new 1626.35646
0.265E+03
DAV: 53 -0.585870183697E+07 0.28576E+10 -0.45805E+07 10224 0.355E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1626.35646 new 1466.20824
0.564E+02
DAV: 54 -0.100373878081E+09 -0.94515E+08 -0.53203E+08 8952 0.879E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1466.20824 new 1346.83231
0.721E+02
DAV: 55 -0.269536285234E+08 0.73420E+08 -0.30995E+05 8792 0.151E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1346.83231 new 1293.69406
0.569E+02
DAV: 56 -0.239959990314E+08 0.29576E+07 -0.21604E+08 8456 0.162E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1293.69406 new 1190.60949
0.555E+02
DAV: 57 -0.145172213974E+09 -0.12118E+09 -0.14146E+09 8924 0.194E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1190.60949 new 1099.15201
0.563E+02
DAV: 58 -0.345820229778E+09 -0.20065E+09 -0.97127E+08 9544 0.252E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1099.15201 new 1068.66697
0.583E+02
DAV: 59 -0.671209482273E+08 0.27870E+09 -0.26481E+08 9728 0.307E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1068.66697 new 1029.76760
0.559E+02
DAV: 60 -0.145816260261E+10 -0.13910E+10 -0.18956E+09 10264 0.316E+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. |
| |
-----------------------------------------------------------------------------
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1029.76760 new 998.04193
1 F= -.14581626E+10 E0= -.14581626E+10 d E =-.377649E-02