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 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 0.227592766318E+05 0.22759E+05 -0.71848E+05 9784 0.102E+03
DAV: 2 0.878856365488E+04 -0.13971E+05 -0.13460E+05 7972 0.418E+02
DAV: 3 0.806614080176E+04 -0.72242E+03 -0.68605E+03 10028 0.844E+01
DAV: 4 0.802994964724E+04 -0.36191E+02 -0.34070E+02 9408 0.136E+01
DAV: 5 0.802761588701E+04 -0.23338E+01 -0.22826E+01 10240 0.280E+00 0.128E+03
DAV: 6 0.578372967406E+04 -0.22439E+04 -0.14514E+04 11576 0.117E+02 0.718E+02
DAV: 7 -0.428849419206E+05 -0.48669E+05 -0.74111E+05 11216 0.484E+02 0.201E+03
DAV: 8 -0.223800930031E+05 0.20505E+05 -0.32381E+04 9532 0.265E+02 0.194E+03
DAV: 9 -0.150979026973E+05 0.72822E+04 -0.57082E+03 10424 0.145E+02 0.158E+03
DAV: 10 0.677060570751E+04 0.21869E+05 -0.18053E+05 11584 0.281E+02 0.793E+02
DAV: 11 0.411469335885E+04 -0.26559E+04 -0.40097E+04 9896 0.196E+02 0.874E+02
DAV: 12 0.275680236266E+04 -0.13579E+04 -0.75172E+03 8760 0.739E+01 0.114E+03
DAV: 13 0.404408942513E+04 0.12873E+04 -0.65837E+02 8752 0.251E+01 0.126E+03
DAV: 14 0.439876831999E+04 0.35468E+03 -0.12411E+02 9008 0.945E+00 0.119E+03
DAV: 15 0.422262277933E+04 -0.17615E+03 -0.53245E+03 9888 0.323E+01 0.148E+03
DAV: 16 0.549840378188E+04 0.12758E+04 -0.17318E+03 9780 0.320E+01 0.105E+03
DAV: 17 0.629282967333E+04 0.79443E+03 -0.13610E+04 10680 0.549E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00025 new 1530.80887
0.531E+02
DAV: 18 -0.570635652636E+04 -0.11999E+05 -0.13386E+05 10676 0.455E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1530.80887 new 1540.59292
0.500E+02
DAV: 19 0.590895394390E+04 0.11615E+05 -0.38698E+03 11352 0.574E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1540.59292 new 1554.81792
0.444E+02
DAV: 20 -0.246796052783E+07 -0.24739E+07 -0.24567E+07 10040 0.373E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1554.81792 new 1543.95862
0.488E+02
DAV: 21 -0.122454994681E+07 0.12434E+07 -0.16882E+06 9600 0.342E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1543.95862 new 1511.46061
0.452E+02
DAV: 22 -0.428077915016E+07 -0.30562E+07 -0.50684E+05 8652 0.449E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1511.46061 new 1468.11194
0.673E+02
DAV: 23 -0.424238614152E+07 0.38393E+05 -0.25906E+07 8192 0.107E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1468.11194 new 1348.20643
0.859E+02
DAV: 24 -0.213897291702E+09 -0.20965E+09 -0.12963E+08 8188 0.173E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1348.20643 new 1193.61642
0.115E+03
DAV: 25 -0.366948723428E+08 0.17720E+09 -0.11263E+08 8000 0.292E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1193.61642 new 1075.01941
0.132E+03
DAV: 26 -0.184811340516E+10 -0.18114E+10 -0.77430E+09 8368 0.388E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1075.01941 new 1065.58166
0.257E+03
DAV: 27 -0.137056715451E+10 0.47755E+09 -0.32131E+09 8496 0.501E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1065.58166 new 983.43802
0.297E+03
DAV: 28 -0.453020502579E+10 -0.31596E+10 -0.23123E+10 8568 0.566E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 983.43802 new 945.75201
0.380E+03
DAV: 29 -0.199906905333E+10 0.25311E+10 -0.66454E+09 8560 0.659E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 945.75201 new 948.90586
0.403E+03
DAV: 30 -0.208439179024E+10 -0.85323E+08 -0.84278E+09 8960 0.740E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 948.90586 new 912.11068
0.411E+03
DAV: 31 -0.111438307149E+11 -0.90594E+10 -0.86726E+10 9320 0.766E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 912.11068 new 932.94229
0.435E+03
DAV: 32 -0.524880094992E+10 0.58950E+10 -0.37807E+10 9664 0.814E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 932.94229 new 872.48454
0.441E+03
DAV: 33 -0.732704876184E+10 -0.20782E+10 -0.66987E+06 9440 0.780E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 872.48454 new 886.70666
0.454E+03
DAV: 34 -0.203797410917E+11 -0.13053E+11 -0.19129E+11 9456 0.857E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 886.70666 new 900.12822
0.472E+03
DAV: 35 -0.287270569727E+10 0.17507E+11 -0.30708E+07 9776 0.857E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 900.12822 new 892.49962
0.474E+03
DAV: 36 -0.886824822402E+10 -0.59955E+10 -0.49932E+10 9944 0.876E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 892.49962 new 854.14052
0.466E+03
DAV: 37 -0.180706088755E+11 -0.92024E+10 -0.13070E+11 10072 0.850E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 854.14052 new 901.98344
0.495E+03
DAV: 38 -0.319490959487E+11 -0.13878E+11 -0.26757E+11 10200 0.888E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 901.98344 new 871.15695
0.482E+03
DAV: 39 -0.193060132406E+11 0.12643E+11 -0.11759E+11 10288 0.906E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 871.15695 new 874.54428
0.487E+03
DAV: 40 -0.910197515106E+11 -0.71714E+11 -0.78414E+11 10280 0.821E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 874.54428 new 837.16207
0.482E+03
DAV: 41 -0.337125265059E+11 0.57307E+11 -0.23188E+11 10400 0.814E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 837.16207 new 819.14437
0.465E+03
DAV: 42 -0.375266220612E+11 -0.38141E+10 -0.27403E+11 10280 0.785E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 819.14437 new 877.85202
0.514E+03
DAV: 43 -0.904267128572E+10 0.28484E+11 -0.27054E+09 10288 0.832E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 877.85202 new 858.23169
0.485E+03
DAV: 44 -0.246109512950E+11 -0.15568E+11 -0.12122E+11 10360 0.848E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 858.23169 new 903.64918
0.499E+03
DAV: 45 -0.851550376814E+10 0.16095E+11 -0.78464E+07 10400 0.818E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 903.64918 new 892.67612
0.509E+03
DAV: 46 -0.293129745770E+11 -0.20797E+11 -0.24790E+11 10520 0.913E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 892.67612 new 875.11525
0.498E+03
DAV: 47 -0.158178699159E+11 0.13495E+11 -0.90731E+09 10336 0.814E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 875.11525 new 836.09442
0.492E+03
DAV: 48 -0.221687825840E+11 -0.63509E+10 -0.16746E+11 10336 0.808E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 836.09442 new 897.66236
0.520E+03
DAV: 49 -0.902989872094E+10 0.13139E+11 -0.12121E+10 10512 0.890E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 897.66236 new 857.19184
0.499E+03
DAV: 50 -0.147799513916E+11 -0.57501E+10 -0.71756E+10 10512 0.818E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 857.19184 new 883.56797
0.531E+03
DAV: 51 -0.685572263264E+10 0.79242E+10 -0.36075E+10 8112 0.893E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 883.56797 new 883.97224
0.553E+03
DAV: 52 -0.107811647946E+11 -0.39254E+10 -0.64001E+10 7728 0.102E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 883.97224 new 871.08489
0.543E+03
DAV: 53 -0.441597391425E+11 -0.33379E+11 -0.32279E+11 8088 0.102E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 871.08489 new 876.82588
0.536E+03
DAV: 54 -0.241059536472E+11 0.20054E+11 -0.19111E+11 8008 0.101E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 876.82588 new 928.30891
0.591E+03
DAV: 55 -0.101141214476E+11 0.13992E+11 -0.37676E+10 8264 0.105E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 928.30891 new 869.10220
0.556E+03
DAV: 56 -0.160622351771E+11 -0.59481E+10 -0.42018E+10 7856 0.944E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 869.10220 new 826.13959
0.538E+03
DAV: 57 -0.194692818347E+11 -0.34070E+10 -0.13469E+11 7968 0.890E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 826.13959 new 919.15600
0.606E+03
DAV: 58 -0.106037916818E+11 0.88655E+10 -0.43499E+10 8176 0.955E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 919.15600 new 906.01353
0.546E+03
DAV: 59 -0.389927056938E+11 -0.28389E+11 -0.27261E+11 8376 0.869E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 906.01353 new 927.24908
0.588E+03
DAV: 60 -0.542005278052E+10 0.33573E+11 -0.34072E+10 8016 0.933E+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 : 8368 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------