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 0.138784039259E+05 0.13878E+05 -0.70861E+05 9088 0.103E+03
DAV: 2 0.363517244879E+02 -0.13842E+05 -0.13344E+05 7872 0.412E+02
DAV: 3 -0.671102164029E+03 -0.70745E+03 -0.67111E+03 9984 0.801E+01
DAV: 4 -0.704814381217E+03 -0.33712E+02 -0.32414E+02 9272 0.126E+01
DAV: 5 -0.706643448993E+03 -0.18291E+01 -0.17945E+01 9976 0.231E+00 0.165E+03
DAV: 6 -0.115337137021E+04 -0.44673E+03 -0.23441E+03 10552 0.668E+01 0.666E+02
DAV: 7 -0.467774510827E+05 -0.45624E+05 -0.51442E+05 10776 0.473E+02 0.167E+03
DAV: 8 -0.196752227248E+05 0.27102E+05 -0.27408E+04 10020 0.233E+02 0.139E+03
DAV: 9 -0.114627845575E+05 0.82124E+04 -0.90189E+03 10060 0.110E+02 0.745E+02
DAV: 10 -0.121718181369E+05 -0.70903E+03 -0.33855E+05 13008 0.349E+02 0.114E+03
DAV: 11 -0.123215946566E+05 -0.14978E+03 -0.35812E+04 9256 0.246E+02 0.113E+03
DAV: 12 -0.126394499459E+05 -0.31786E+03 -0.40865E+03 8272 0.589E+01 0.115E+03
DAV: 13 -0.123556984864E+05 0.28375E+03 -0.23844E+02 8400 0.138E+01 0.115E+03
DAV: 14 -0.995945865925E+04 0.23962E+04 -0.17454E+02 8504 0.232E+01 0.115E+03
DAV: 15 -0.987701720316E+04 0.82441E+02 -0.15066E+05 11760 0.107E+02 0.317E+03
DAV: 16 -0.119453389818E+05 -0.20683E+04 -0.19406E+04 8960 0.132E+02 0.455E+03
DAV: 17 -0.121455654244E+05 -0.20023E+03 -0.43556E+03 10752 0.544E+01 0.525E+03
DAV: 18 -0.123487757591E+05 -0.20321E+03 -0.85720E+02 10168 0.160E+01 0.534E+03
DAV: 19 -0.122965798017E+05 0.52196E+02 -0.73514E+01 10664 0.435E+00 0.535E+03
DAV: 20 -0.122661888779E+05 0.30391E+02 -0.53829E+00 10232 0.108E+00 0.535E+03
DAV: 21 -0.123472130221E+05 -0.81024E+02 -0.32879E+00 9336 0.201E+00 0.535E+03
DAV: 22 -0.122656933295E+05 0.81520E+02 -0.43923E+00 9600 0.370E+00 0.535E+03
DAV: 23 -0.125616208715E+05 -0.29593E+03 -0.30065E+01 9168 0.104E+01 0.534E+03
DAV: 24 -0.112140675937E+05 0.13476E+04 -0.14603E+02 9448 0.247E+01 0.508E+03
DAV: 25 -0.107062454787E+05 0.50782E+03 -0.86732E+02 9432 0.513E+01 0.458E+03
DAV: 26 -0.120385880766E+05 -0.13323E+04 -0.13095E+03 10352 0.553E+01 0.438E+03
DAV: 27 -0.117402986609E+05 0.29829E+03 -0.44146E+02 9608 0.158E+01 0.412E+03
DAV: 28 -0.889391524263E+04 0.28464E+04 -0.37499E+02 10072 0.344E+01 0.339E+03
DAV: 29 -0.797932463154E+04 0.91459E+03 -0.17423E+02 9336 0.140E+01 0.303E+03
DAV: 30 -0.779558720941E+04 0.18374E+03 -0.24200E+02 9160 0.234E+01 0.282E+03
DAV: 31 -0.723298840844E+04 0.56260E+03 -0.15544E+02 9544 0.157E+01 0.252E+03
DAV: 32 -0.697538676179E+04 0.25760E+03 -0.14138E+02 9408 0.188E+01 0.231E+03
DAV: 33 -0.698202504493E+04 -0.66383E+01 -0.41105E+01 9240 0.965E+00 0.227E+03
DAV: 34 -0.688311660872E+04 0.98908E+02 -0.10184E+01 9856 0.292E+00 0.222E+03
DAV: 35 -0.665495550067E+04 0.22816E+03 -0.74659E+00 9472 0.451E+00 0.214E+03
DAV: 36 -0.593140558294E+04 0.72355E+03 -0.41866E+01 9440 0.122E+01 0.195E+03
DAV: 37 -0.490411871953E+04 0.10273E+04 -0.17651E+02 9040 0.217E+01 0.166E+03
DAV: 38 -0.444305213666E+04 0.46107E+03 -0.15263E+02 9592 0.175E+01 0.150E+03
DAV: 39 -0.389137314609E+04 0.55168E+03 -0.64631E+01 9408 0.135E+01 0.128E+03
DAV: 40 -0.375679224669E+04 0.13458E+03 -0.46251E+01 9160 0.110E+01 0.124E+03
DAV: 41 -0.266798377766E+04 0.10888E+04 -0.14364E+02 9664 0.176E+01 0.950E+02
DAV: 42 -0.218573412742E+04 0.48225E+03 -0.21125E+02 9104 0.181E+01 0.755E+02
DAV: 43 -0.174237828744E+04 0.44336E+03 -0.12092E+02 9704 0.119E+01 0.623E+02
DAV: 44 -0.190304372144E+04 -0.16067E+03 -0.21090E+02 9864 0.132E+01 0.612E+02
DAV: 45 -0.138148758042E+04 0.52156E+03 -0.13609E+02 8680 0.163E+01 0.466E+02
DAV: 46 -0.129738454396E+04 0.84103E+02 -0.15554E+02 8880 0.168E+01 0.397E+02
DAV: 47 -0.108744885831E+04 0.20994E+03 -0.68874E+01 9048 0.109E+01 0.350E+02
DAV: 48 -0.106681519886E+04 0.20634E+02 -0.37638E+01 8864 0.683E+00 0.338E+02
DAV: 49 -0.104402837726E+04 0.22787E+02 -0.12057E+01 9144 0.476E+00 0.322E+02
DAV: 50 -0.100732720972E+04 0.36701E+02 -0.43532E+00 9512 0.259E+00 0.312E+02
DAV: 51 -0.273491443681E+04 -0.17276E+04 -0.22434E+04 11108 0.110E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00043 new 1524.54241
0.222E+02
DAV: 52 -0.435354037999E+06 -0.43262E+06 -0.43152E+06 10008 0.538E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1524.54241 new 1534.41935
0.262E+02
DAV: 53 -0.141923876139E+05 0.42116E+06 -0.15660E+04 10084 0.327E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1534.41935 new 1537.42876
0.312E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
8.313637348307954E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
8.313637348307954E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
8.313637348307954E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
8.313637348307954E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.122481167920007E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.122481167920007E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.122481167920007E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.122481167920007E-005
DAV: 54 -0.265188377209E+06 -0.25100E+06 -0.13040E+06 9664 0.706E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1537.42876 new 1520.43267
0.389E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.038595327709087E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.038595327709087E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.038595327709087E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.038595327709087E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.485705838199207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.485705838199207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.485705838199207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.485705838199207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.167266005557039E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.167266005557039E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.167266005557039E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.167266005557039E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-6.890962622036800E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-6.890962622036800E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-6.890962622036800E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-6.890962622036800E-005
DAV: 55 -0.148652754983E+07 -0.12213E+07 -0.25674E+06 9220 0.194E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1520.43267 new 1513.16693
0.433E+02
DAV: 56 -0.597525237373E+06 0.88900E+06 -0.32032E+05 9112 0.373E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1513.16693 new 1501.76702
0.329E+02
DAV: 57 -0.931611249003E+06 -0.33409E+06 -0.52299E+06 10500 0.485E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1501.76702 new 1453.83973
0.334E+02
DAV: 58 -0.448514417395E+07 -0.35535E+07 -0.29355E+07 10464 0.717E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1453.83973 new 1346.33976
0.384E+02
DAV: 59 -0.177027055006E+07 0.27149E+07 -0.22362E+06 9848 0.124E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1346.33976 new 1310.09173
0.415E+02
DAV: 60 -0.190984889791E+09 -0.18921E+09 -0.17991E+09 10560 0.140E+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: 1310.09173 new 1272.78828
1 F= -.19098489E+09 E0= -.19098489E+09 d E =-.156264E-01