Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 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 0.148760989120E+05 0.14876E+05 -0.71109E+05 9088 0.104E+03
DAV: 2 0.103635430743E+04 -0.13840E+05 -0.13323E+05 7880 0.411E+02
DAV: 3 0.300959929894E+03 -0.73539E+03 -0.69471E+03 10048 0.815E+01
DAV: 4 0.265730596382E+03 -0.35229E+02 -0.33773E+02 9176 0.127E+01
DAV: 5 0.263674560120E+03 -0.20560E+01 -0.20194E+01 10064 0.238E+00 0.305E+03
DAV: 6 -0.501393677381E+03 -0.76507E+03 -0.39983E+03 10840 0.813E+01 0.132E+03
DAV: 7 -0.129722103990E+06 -0.12922E+06 -0.14933E+06 11592 0.740E+02 0.280E+03
DAV: 8 -0.804341238294E+05 0.49288E+05 -0.62323E+04 10444 0.395E+02 0.353E+03
DAV: 9 -0.748532977805E+05 0.55808E+04 -0.10173E+04 11824 0.132E+02 0.368E+03
DAV: 10 -0.447406104429E+05 0.30113E+05 -0.17172E+03 11232 0.151E+02 0.352E+03
DAV: 11 -0.148872658196E+05 0.29853E+05 -0.23730E+04 11328 0.825E+01 0.236E+03
DAV: 12 -0.364170352058E+04 0.11246E+05 -0.29921E+05 12380 0.329E+02 0.733E+02
DAV: 13 -0.659856098295E+04 -0.29569E+04 -0.28070E+04 8448 0.191E+02 0.733E+02
DAV: 14 -0.590970742981E+04 0.68885E+03 -0.13445E+03 8304 0.388E+01 0.789E+02
DAV: 15 -0.575092024192E+03 0.53346E+04 -0.11884E+04 9852 0.446E+01 0.162E+03
DAV: 16 -0.205720347065E+04 -0.14821E+04 -0.22726E+04 9736 0.975E+01 0.128E+03
DAV: 17 -0.155228290637E+04 0.50492E+03 -0.39054E+03 9120 0.446E+01 0.106E+03
DAV: 18 -0.128798041460E+04 0.26430E+03 -0.10975E+03 9056 0.293E+01 0.843E+02
DAV: 19 -0.125030426473E+04 0.37676E+02 -0.13742E+02 9080 0.139E+01 0.800E+02
DAV: 20 -0.126027447757E+04 -0.99702E+01 -0.31079E+01 8608 0.862E+00 0.793E+02
DAV: 21 -0.129544782716E+04 -0.35173E+02 -0.52656E+00 8432 0.262E+00 0.792E+02
DAV: 22 -0.131264579993E+04 -0.17198E+02 -0.11279E+00 8576 0.143E+00 0.792E+02
DAV: 23 -0.240150926372E+04 -0.10889E+04 -0.19262E+02 8224 0.289E+01 0.682E+02
DAV: 24 -0.241237906412E+04 -0.10870E+02 -0.23716E+01 8168 0.458E+00 0.656E+02
DAV: 25 -0.224231592933E+04 0.17006E+03 -0.38672E+01 9264 0.140E+01 0.496E+02
DAV: 26 -0.235757139182E+04 -0.11526E+03 -0.94416E+00 9408 0.660E+00 0.532E+02
DAV: 27 -0.231322771886E+04 0.44344E+02 -0.10830E+00 8312 0.115E+00 0.534E+02
DAV: 28 -0.216701068585E+04 0.14622E+03 -0.19826E+00 9088 0.282E+00 0.502E+02
DAV: 29 -0.243623927727E+04 -0.26923E+03 -0.43792E+00 7672 0.303E+00 0.520E+02
DAV: 30 -0.190165419953E+04 0.53459E+03 -0.94941E+00 9008 0.609E+00 0.461E+02
DAV: 31 -0.244975597883E+04 -0.54810E+03 -0.99817E+00 7840 0.432E+00 0.489E+02
DAV: 32 -0.235665019142E+04 0.93106E+02 -0.49065E+00 9116 0.340E+00 0.480E+02
DAV: 33 -0.288590242187E+04 -0.52925E+03 -0.31581E+00 7816 0.302E+00 0.499E+02
DAV: 34 -0.237411534174E+04 0.51179E+03 -0.26741E+00 8764 0.310E+00 0.477E+02
DAV: 35 -0.274831765093E+04 -0.37420E+03 -0.14479E+00 8064 0.226E+00 0.484E+02
DAV: 36 -0.104553156564E+04 0.17028E+04 -0.33716E+01 8508 0.944E+00 0.428E+02
DAV: 37 -0.936163024085E+03 0.10937E+03 -0.96302E+00 9216 0.407E+00 0.438E+02
DAV: 38 -0.376298261335E+03 0.55986E+03 -0.14025E+01 9192 0.494E+00 0.412E+02
DAV: 39 -0.378795080951E+03 -0.24968E+01 -0.19076E+01 9400 0.549E+00 0.400E+02
DAV: 40 0.853681953975E+02 0.46416E+03 -0.63034E+01 9096 0.679E+00 0.349E+02
DAV: 41 0.212837873941E+03 0.12747E+03 -0.95972E+02 9496 0.222E+01 0.376E+02
DAV: 42 -0.178669233569E+04 -0.19995E+04 -0.72581E+03 9632 0.500E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00099 new 1526.05707
0.790E+02
DAV: 43 -0.305422126503E+04 -0.12675E+04 -0.33478E+03 9808 0.311E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.05707 new 1526.01626
0.974E+02
DAV: 44 -0.259638239438E+04 0.45784E+03 -0.81800E+02 9880 0.138E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.01626 new 1525.99877
0.111E+03
DAV: 45 -0.243164592294E+04 0.16474E+03 -0.49986E+01 9880 0.364E+00 0.106E+03
DAV: 46 -0.308195478661E+04 -0.65031E+03 -0.37298E+01 9520 0.502E+00 0.120E+03
DAV: 47 -0.297975752564E+04 0.10220E+03 -0.89579E+00 9368 0.232E+00 0.117E+03
DAV: 48 -0.294320699455E+04 0.36551E+02 -0.35110E+00 9344 0.226E+00 0.116E+03
DAV: 49 -0.218257645077E+04 0.76063E+03 -0.72454E+01 9176 0.804E+00 0.918E+02
DAV: 50 -0.220297232771E+04 -0.20396E+02 -0.65922E+00 9072 0.163E+00 0.914E+02
DAV: 51 -0.162056682745E+05 -0.14003E+05 -0.63970E+03 9768 0.430E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00247 new 1526.64550
0.235E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.522166837997023E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.522166837997023E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.522166837997023E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.522166837997023E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.389213732722868E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.389213732722868E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.389213732722868E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.389213732722868E-004
DAV: 52 -0.278065256597E+06 -0.26186E+06 -0.23098E+06 9656 0.220E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.64550 new 1540.79611
0.245E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-2.651156883439743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-2.651156883439743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-2.651156883439743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-2.651156883439743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-6.146444028561696E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-6.146444028561696E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-6.146444028561696E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-6.146444028561696E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.284334869118100E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.284334869118100E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.284334869118100E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.284334869118100E-005
DAV: 53 -0.410261588237E+05 0.23704E+06 -0.53169E+04 9900 0.464E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1540.79611 new 1528.91695
0.240E+03
DAV: 54 -0.966972853263E+05 -0.55671E+05 -0.29376E+04 8648 0.857E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1528.91695 new 1524.08064
0.244E+03
DAV: 55 -0.132014166465E+08 -0.13105E+08 -0.12943E+07 8304 0.364E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1524.08064 new 1492.85895
0.250E+03
DAV: 56 -0.144546865735E+08 -0.12533E+07 -0.47632E+04 8952 0.551E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1492.85895 new 1455.05612
0.185E+03
DAV: 57 -0.667906363883E+07 0.77756E+07 -0.56802E+07 10260 0.813E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1455.05612 new 1407.51710
0.183E+03
DAV: 58 -0.310088914930E+07 0.35782E+07 -0.79138E+04 9968 0.912E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1407.51710 new 1380.63300
0.186E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-2.937770740215086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-2.937770740215086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-2.937770740215086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-2.937770740215086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.660917262578956E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-3.008980320758223E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.660917262578956E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-3.008980320758223E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.660917262578956E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-3.008980320758223E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.660917262578956E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-3.008980320758223E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.716780994635280E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.716780994635280E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.716780994635280E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.716780994635280E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.678159253388168E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.678159253388168E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.678159253388168E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.678159253388168E-005
DAV: 59 -0.611675488084E+08 -0.58067E+08 -0.58006E+08 9100 0.101E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1380.63300 new 1373.73433
0.191E+03
DAV: 60 -0.191507674341E+07 0.59252E+08 -0.10276E+07 9192 0.128E+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: 1373.73433 new 1378.80800
1 F= -.19150767E+07 E0= -.19150767E+07 d E =-.243128E-01