Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
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.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR N SiH I
POSCAR found : 4 types and 232 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
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 150 x 80 x 80...
creating 32 CUFFT plans with grid size 150 x 80 x 80...
creating 32 CUFFT plans with grid size 150 x 80 x 80...
creating 32 CUFFT plans with grid size 150 x 80 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.793203391592E+04 0.79320E+04 -0.30624E+05 1168 0.103E+03
DAV: 2 0.141740931254E+04 -0.65146E+04 -0.62224E+04 1552 0.267E+02
DAV: 3 0.135338373106E+03 -0.12821E+04 -0.12301E+04 1392 0.122E+02
DAV: 4 0.354041265942E+02 -0.99934E+02 -0.93572E+02 1584 0.333E+01
DAV: 5 0.306532090695E+02 -0.47509E+01 -0.45965E+01 1688 0.626E+00 0.347E+03
DAV: 6 -0.410409188293E+03 -0.44106E+03 -0.31413E+03 1608 0.595E+01 0.494E+02
DAV: 7 -0.362304069356E+04 -0.32126E+04 -0.52988E+04 1888 0.162E+02 0.992E+02
DAV: 8 -0.867444720583E+03 0.27556E+04 -0.50504E+03 1296 0.748E+01 0.954E+02
DAV: 9 -0.216955688563E+03 0.65049E+03 -0.29119E+04 1904 0.627E+01 0.118E+03
DAV: 10 0.334282468281E+03 0.55124E+03 -0.78172E+03 1592 0.117E+02 0.149E+03
DAV: 11 0.501418680760E+02 -0.28414E+03 -0.21193E+03 1464 0.436E+01 0.170E+03
DAV: 12 0.768023656744E+02 0.26660E+02 -0.15880E+02 1424 0.119E+01 0.166E+03
DAV: 13 0.830232549279E+02 0.62209E+01 -0.18463E+02 1376 0.946E+00 0.168E+03
DAV: 14 0.778885589398E+02 -0.51347E+01 -0.11992E+02 1400 0.500E+00 0.167E+03
DAV: 15 0.683179958507E+02 -0.95706E+01 -0.23586E+00 1336 0.174E+00 0.169E+03
DAV: 16 0.643263137440E+02 -0.39917E+01 -0.17850E+02 1432 0.170E+01 0.161E+03
DAV: 17 0.992913750733E+02 0.34965E+02 -0.76668E+01 1344 0.976E+00 0.158E+03
DAV: 18 0.995916552737E+02 0.30028E+00 -0.20535E+01 1360 0.350E+00 0.158E+03
DAV: 19 0.983328512430E+02 -0.12588E+01 -0.11150E+00 1664 0.892E-01 0.158E+03
DAV: 20 0.808409013736E+02 -0.17492E+02 -0.11576E+01 1384 0.168E+00 0.159E+03
DAV: 21 0.767680454261E+02 -0.40729E+01 -0.30798E-01 1304 0.897E-01 0.158E+03
DAV: 22 -0.464253073551E+02 -0.12319E+03 -0.27621E+02 1416 0.138E+01 0.165E+03
DAV: 23 0.148730253682E+01 0.47913E+02 -0.49581E+01 1344 0.881E+00 0.156E+03
DAV: 24 -0.238973028160E+03 -0.24046E+03 -0.73091E+02 1408 0.302E+01 0.199E+03
DAV: 25 0.775725007311E+01 0.24673E+03 -0.33271E+02 1416 0.181E+01 0.181E+03
DAV: 26 -0.546279979407E+02 -0.62385E+02 -0.11201E+02 1376 0.121E+01 0.191E+03
DAV: 27 -0.921563333555E+02 -0.37528E+02 -0.62599E+01 1400 0.846E+00 0.190E+03
DAV: 28 -0.433069712662E+02 0.48849E+02 -0.38433E+01 1320 0.527E+00 0.184E+03
DAV: 29 -0.119073895638E+03 -0.75767E+02 -0.22731E+01 1384 0.528E+00 0.187E+03
DAV: 30 -0.261813708483E+03 -0.14274E+03 -0.12547E+02 1344 0.102E+01 0.197E+03
DAV: 31 -0.349760168406E+03 -0.87946E+02 -0.32933E+01 1344 0.632E+00 0.205E+03
DAV: 32 -0.544912099127E+03 -0.19515E+03 -0.56141E+01 1456 0.956E+00 0.204E+03
DAV: 33 -0.468807127167E+03 0.76105E+02 -0.34638E+01 1272 0.538E+00 0.203E+03
DAV: 34 -0.491572344527E+03 -0.22765E+02 -0.15344E+01 1376 0.254E+00 0.204E+03
DAV: 35 -0.706058441730E+03 -0.21449E+03 -0.15265E+02 1360 0.165E+01 0.218E+03
DAV: 36 -0.146953157332E+04 -0.76347E+03 -0.10578E+03 1344 0.275E+01 0.250E+03
DAV: 37 -0.175858679973E+04 -0.28906E+03 -0.34747E+02 1408 0.159E+01 0.261E+03
DAV: 38 -0.187526901365E+04 -0.11668E+03 -0.17080E+02 1384 0.766E+00 0.261E+03
DAV: 39 -0.186410112210E+04 0.11168E+02 -0.47544E+01 1472 0.283E+00 0.261E+03
DAV: 40 -0.204303559193E+04 -0.17893E+03 -0.11819E+02 1336 0.672E+00 0.266E+03
DAV: 41 -0.196398225096E+04 0.79053E+02 -0.10880E+02 1280 0.687E+00 0.263E+03
DAV: 42 -0.192052328823E+04 0.43459E+02 -0.44553E+01 1312 0.281E+00 0.264E+03
DAV: 43 -0.175202914838E+04 0.16849E+03 -0.14282E+03 1320 0.212E+01 0.278E+03
DAV: 44 -0.205889821260E+04 -0.30687E+03 -0.71168E+02 1240 0.109E+01 0.268E+03
DAV: 45 -0.191621756664E+04 0.14268E+03 -0.14390E+02 1288 0.842E+00 0.260E+03
DAV: 46 -0.182921058654E+04 0.87007E+02 -0.15377E+01 1344 0.523E+00 0.254E+03
DAV: 47 -0.203309987223E+04 -0.20389E+03 -0.44898E+01 1320 0.935E+00 0.264E+03
DAV: 48 -0.206175842211E+04 -0.28659E+02 -0.38725E+02 1376 0.134E+01 0.272E+03
DAV: 49 -0.216976633926E+04 -0.10801E+03 -0.13561E+02 1400 0.103E+01 0.276E+03
DAV: 50 -0.233532174488E+04 -0.16556E+03 -0.64519E+01 1336 0.854E+00 0.280E+03
DAV: 51 -0.782459483423E+04 -0.54893E+04 -0.78860E+03 1600 0.859E+01 0.141E+03
DAV: 52 -0.246973913868E+04 0.53549E+04 -0.45649E+03 1584 0.814E+01 0.860E+02
DAV: 53 -0.268286406914E+04 -0.21312E+03 -0.71374E+03 1584 0.559E+01 0.102E+04
DAV: 54 -0.156910291221E+04 0.11138E+04 -0.44316E+03 1512 0.441E+01 0.114E+03
DAV: 55 -0.312974848809E+04 -0.15606E+04 -0.10615E+03 1480 0.329E+01 0.715E+02
DAV: 56 -0.230774655802E+04 0.82200E+03 -0.49892E+03 1608 0.732E+01 0.422E+02
DAV: 57 -0.212469273383E+04 0.18305E+03 -0.19284E+03 1736 0.462E+01 0.477E+02
DAV: 58 -0.234864113116E+04 -0.22395E+03 -0.30203E+02 1624 0.186E+01 0.443E+02
DAV: 59 -0.214119987294E+04 0.20744E+03 -0.23273E+03 1704 0.313E+01 0.629E+02
DAV: 60 -0.126109534282E+06 -0.12397E+06 -0.11801E+06 2032 0.330E+02 0.103E+04
DAV: 61 -0.953311422768E+03 0.12516E+06 -0.23163E+04 1624 0.108E+02 0.786E+02
DAV: 62 -0.135111626674E+04 -0.39780E+03 -0.31165E+03 1640 0.819E+01 0.652E+02
DAV: 63 -0.191020626817E+04 -0.55909E+03 -0.98757E+02 1536 0.432E+01 0.872E+02
DAV: 64 -0.142798979452E+04 0.48222E+03 -0.35943E+02 1504 0.279E+01 0.523E+02
DAV: 65 -0.152070303384E+04 -0.92713E+02 -0.14836E+02 1448 0.129E+01 0.512E+02
DAV: 66 -0.255150538740E+03 0.12656E+04 -0.38035E+03 1568 0.455E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 866.00060 new 866.10925
0.418E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.961574910389012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.961574910389012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.961574910389012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.961574910389012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
2.951477426423897E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
2.951477426423897E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
2.951477426423897E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
2.951477426423897E-005
DAV: 67 -0.846898075931E+04 -0.82138E+04 -0.50892E+04 1280 0.480E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 866.10925 new 904.25410
0.191E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.347731172554050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.347731172554050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.347731172554050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.347731172554050E-005
DAV: 68 -0.156728397257E+06 -0.14826E+06 -0.14428E+06 1256 0.292E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 904.25410 new 909.40161
0.123E+04
DAV: 69 -0.180160600916E+06 -0.23432E+05 -0.81646E+04 1624 0.828E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 909.40161 new 898.25070
0.580E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.975935683025106E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.975935683025106E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.975935683025106E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.975935683025106E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.958693038641026E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.958693038641026E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.958693038641026E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.958693038641026E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-5.613096355309802E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-5.613096355309802E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-5.613096355309802E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-5.613096355309802E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.316423774376518E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.316423774376518E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.316423774376518E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.316423774376518E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.779579315241717E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.779579315241717E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.779579315241717E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.779579315241717E-005
DAV: 70 -0.147609830823E+06 0.32551E+05 -0.88535E+03 1760 0.895E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 898.25070 new 897.53313
0.430E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.242657589832520E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.242657589832520E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.242657589832520E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.242657589832520E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-5.397453663469676E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-5.397453663469676E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-5.397453663469676E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-5.397453663469676E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.958294894656428E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.958294894656428E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.958294894656428E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.958294894656428E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.763853490539184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.181512401207659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.627506666241981E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.763853490539184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.181512401207659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.627506666241981E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.763853490539184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.181512401207659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.627506666241981E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.763853490539184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.181512401207659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.627506666241981E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.654160925993834E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.654160925993834E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.654160925993834E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.654160925993834E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.849528351436980E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.849528351436980E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.849528351436980E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.849528351436980E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
4.100402424694031E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
4.100402424694031E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
4.100402424694031E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
4.100402424694031E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-8.202912531067081E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-8.202912531067081E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-8.202912531067081E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-8.202912531067081E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-7.535201875615916E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.014708406046205E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-7.535201875615916E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.014708406046205E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-7.535201875615916E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.014708406046205E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-7.535201875615916E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.014708406046205E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
8.512305859281871E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
8.512305859281871E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
8.512305859281871E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
8.512305859281871E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
4.123056134994455E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
4.123056134994455E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
4.123056134994455E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
4.123056134994455E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-6.158904448829148E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-6.158904448829148E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-6.158904448829148E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-6.158904448829148E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.698443002581640E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.698443002581640E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.698443002581640E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.698443002581640E-005
DAV: 71 -0.688484711806E+06 -0.54087E+06 -0.53897E+05 1528 0.137E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 897.53313 new 865.76405
0.671E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-4.441659603267365E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-4.441659603267365E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-4.441659603267365E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-4.441659603267365E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
9.011224698135019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
9.011224698135019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
9.011224698135019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
9.011224698135019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
7.701680220261312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
7.701680220261312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
7.701680220261312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
7.701680220261312E-005
DAV: 72 -0.588384087830E+07 -0.51954E+07 -0.22414E+07 1600 0.156E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 865.76405 new 868.49345
0.127E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.072163564030962E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.072163564030962E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.072163564030962E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.072163564030962E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.411793761023295E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.411793761023295E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.411793761023295E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.411793761023295E-004
DAV: 73 -0.328324065428E+06 0.55555E+07 -0.53795E+04 1312 0.234E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 868.49345 new 788.95889
0.727E+02
DAV: 74 -0.786210186590E+07 -0.75338E+07 -0.95876E+05 1544 0.285E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 788.95889 new 738.32347
0.792E+02
DAV: 75 -0.386603254573E+06 0.74755E+07 -0.50329E+04 1152 0.408E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 738.32347 new 707.84347
0.960E+02
DAV: 76 -0.911444360982E+07 -0.87278E+07 -0.60297E+07 1424 0.614E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 707.84347 new 638.17243
0.120E+03
DAV: 77 -0.240423888466E+08 -0.14928E+08 -0.21433E+08 1456 0.318E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 638.17243 new 663.59037
0.136E+03
DAV: 78 -0.164441272498E+07 0.22398E+08 -0.55497E+06 1264 0.391E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 663.59037 new 622.02119
0.159E+03
DAV: 79 -0.147906190867E+09 -0.14626E+09 -0.14431E+07 1200 0.829E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 622.02119 new 556.11898
0.187E+03
DAV: 80 -0.207054695330E+09 -0.59149E+08 -0.84505E+04 1192 0.102E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 556.11898 new 524.11144
0.181E+03
DAV: 81 -0.153073816051E+07 0.20552E+09 -0.13825E+05 1176 0.940E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 524.11144 new 557.24746
0.177E+03
DAV: 82 -0.214590487412E+09 -0.21306E+09 -0.24611E+07 1216 0.948E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 557.24746 new 513.88380
0.181E+03
DAV: 83 -0.203470392824E+09 0.11120E+08 -0.92089E+04 1176 0.962E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 513.88380 new 489.15636
0.186E+03
DAV: 84 -0.419613423988E+09 -0.21614E+09 -0.20798E+08 1352 0.934E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 489.15636 new 544.40627
0.181E+03
DAV: 85 -0.179487815207E+09 0.24013E+09 -0.22250E+07 1208 0.867E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 544.40627 new 586.54683
0.193E+03
DAV: 86 -0.114514215824E+09 0.64974E+08 -0.28690E+07 1304 0.110E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 586.54683 new 562.84770
0.188E+03
DAV: 87 -0.675999588763E+08 0.46914E+08 -0.70524E+04 1208 0.103E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 562.84770 new 574.99148
0.188E+03
DAV: 88 -0.654881957868E+07 0.61051E+08 -0.61005E+07 1320 0.109E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 574.99148 new 603.77204
0.253E+03
DAV: 89 -0.207443178067E+09 -0.20089E+09 -0.94619E+04 1312 0.113E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 603.77204 new 491.97582
0.188E+03
DAV: 90 -0.421189981721E+09 -0.21375E+09 -0.32204E+07 1200 0.100E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 491.97582 new 570.83032
0.190E+03
DAV: 91 -0.130203837506E+09 0.29099E+09 -0.64337E+04 1224 0.939E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 570.83032 new 520.31273
0.181E+03
DAV: 92 -0.164033476657E+09 -0.33830E+08 -0.10063E+07 1248 0.913E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 520.31273 new 542.38304
0.194E+03
DAV: 93 -0.916130139655E+08 0.72420E+08 -0.70325E+04 1144 0.835E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 542.38304 new 550.23833
0.191E+03
DAV: 94 -0.807456277790E+08 0.10867E+08 -0.58104E+08 1376 0.946E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 550.23833 new 621.57495
0.281E+03
DAV: 95 -0.265430682629E+07 0.78091E+08 -0.13566E+07 1216 0.779E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 621.57495 new 602.08022
0.194E+03
DAV: 96 -0.114526110936E+07 0.15090E+07 -0.73464E+04 1216 0.106E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 602.08022 new 588.42368
0.184E+03
DAV: 97 -0.371819265112E+08 -0.36037E+08 -0.36067E+08 1240 0.125E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 588.42368 new 529.00422
0.230E+03
DAV: 98 -0.104336079510E+10 -0.10062E+10 -0.14395E+08 1256 0.110E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 529.00422 new 465.24715
0.206E+03
DAV: 99 -0.787493663994E+09 0.25587E+09 -0.99071E+04 1232 0.903E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 465.24715 new 517.72774
0.198E+03
DAV: 100 -0.286568581146E+09 0.50093E+09 -0.78805E+04 1184 0.836E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 517.72774 new 543.49584
0.206E+03
DAV: 101 -0.771401681324E+06 0.28580E+09 -0.73352E+04 1168 0.854E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 543.49584 new 598.72521
0.224E+03
DAV: 102 -0.625751721407E+08 -0.61804E+08 -0.44328E+08 1448 0.108E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 598.72521 new 522.50936
0.298E+03
DAV: 103 -0.323617201681E+09 -0.26104E+09 -0.43362E+07 1248 0.612E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 522.50936 new 472.18629
0.199E+03
DAV: 104 -0.456732411288E+09 -0.13312E+09 -0.25701E+08 1288 0.860E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 472.18629 new 533.93955
0.196E+03
DAV: 105 -0.427354972021E+09 0.29377E+08 -0.81009E+04 1168 0.879E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 533.93955 new 588.22585
0.200E+03
DAV: 106 -0.802908986626E+08 0.34706E+09 -0.23971E+07 1256 0.969E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 588.22585 new 558.60608
0.212E+03
DAV: 107 -0.187068796839E+09 -0.10678E+09 -0.19294E+08 1416 0.865E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 558.60608 new 599.25061
0.339E+03
DAV: 108 -0.149863195844E+09 0.37206E+08 -0.51459E+06 1200 0.952E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 599.25061 new 625.47540
0.210E+03
DAV: 109 -0.128933950854E+07 0.14857E+09 -0.44594E+04 1176 0.827E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 625.47540 new 694.99048
0.232E+03
DAV: 110 -0.103460126677E+08 -0.90567E+07 -0.54431E+07 1264 0.876E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 694.99048 new 548.82765
0.248E+03
DAV: 111 -0.198669490879E+09 -0.18832E+09 -0.10216E+08 1232 0.680E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 548.82765 new 543.74953
0.217E+03
DAV: 112 -0.126318147542E+09 0.72351E+08 -0.18788E+06 1184 0.831E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 543.74953 new 541.38667
0.199E+03
DAV: 113 -0.149806909691E+08 0.11134E+09 -0.12138E+08 1232 0.951E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 541.38667 new 575.21757
0.282E+03
DAV: 114 -0.277410461928E+09 -0.26243E+09 -0.10583E+08 1232 0.831E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 575.21757 new 494.70641
0.198E+03
DAV: 115 -0.202470635768E+09 0.74940E+08 -0.51033E+08 1440 0.877E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 494.70641 new 640.56679
0.259E+03
DAV: 116 -0.246123071746E+07 0.20001E+09 -0.17866E+07 1296 0.802E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 640.56679 new 604.18181
0.210E+03
DAV: 117 -0.104433515523E+09 -0.10197E+09 -0.21609E+07 1280 0.826E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 604.18181 new 558.80857
0.189E+03
DAV: 118 -0.102416816429E+08 0.94192E+08 -0.80042E+07 1360 0.118E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 558.80857 new 593.16811
0.223E+03
DAV: 119 -0.224337728410E+07 0.79983E+07 -0.45329E+06 1448 0.870E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 593.16811 new 576.29638
0.191E+03
DAV: 120 -0.903824063762E+10 -0.90360E+10 -0.84282E+10 1720 0.226E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 576.29638 new 788.54282
0.391E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-3.116923279750891E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-3.116923279750891E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-3.116923279750891E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-3.116923279750891E-003
DAV: 121 -0.827977773740E+06 0.90374E+10 -0.13566E+06 1144 0.155E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 788.54282 new 720.20624
0.259E+03
DAV: 122 -0.178341418786E+07 -0.95544E+06 -0.20370E+05 1128 0.184E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 720.20624 new 678.41084
0.236E+03
DAV: 123 -0.189304253538E+09 -0.18752E+09 -0.89099E+07 1240 0.197E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 678.41084 new 613.99380
0.998E+03
DAV: 124 -0.379386524260E+09 -0.19008E+09 -0.20629E+05 1136 0.202E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 613.99380 new 505.61767
0.659E+03
DAV: 125 -0.532951332115E+09 -0.15356E+09 -0.10073E+09 1136 0.186E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 505.61767 new 521.87874
0.233E+03
DAV: 126 -0.127660210649E+09 0.40529E+09 -0.82553E+08 1200 0.191E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 521.87874 new 657.91565
0.254E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-9.466177919763750E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-9.466177919763750E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-9.466177919763750E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-9.466177919763750E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.071699559343223E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.071699559343223E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.071699559343223E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.071699559343223E-003
DAV: 127 -0.316216509582E+07 0.12450E+09 -0.23572E+07 1592 0.521E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 657.91565 new 647.33706
0.150E+03
DAV: 128 -0.342067381710E+06 0.28201E+07 -0.23905E+05 1104 0.934E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 647.33706 new 703.69431
0.141E+03
DAV: 129 -0.237677502942E+08 -0.23426E+08 -0.22562E+07 1736 0.131E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 703.69431 new 694.26268
0.351E+03
DAV: 130 -0.300662939874E+10 -0.29829E+10 -0.27189E+10 1344 0.179E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 694.26268 new 680.68862
0.813E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.118064890264769E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.118064890264769E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.118064890264769E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.118064890264769E-004
DAV: 131 -0.286746536170E+06 0.30063E+10 -0.18147E+05 1184 0.826E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 680.68862 new 709.92246
0.200E+03
DAV: 132 -0.788319706294E+07 -0.75965E+07 -0.69546E+07 1312 0.123E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 709.92246 new 631.71492
0.690E+03
DAV: 133 -0.779580995287E+06 0.71036E+07 -0.10824E+05 1264 0.999E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 631.71492 new 599.99873
0.315E+03
DAV: 134 -0.474058502230E+09 -0.47328E+09 -0.40720E+09 1720 0.184E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 599.99873 new 672.70738
0.165E+04
DAV: 135 -0.102591069055E+11 -0.97850E+10 -0.10181E+11 1664 0.216E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 672.70738 new 732.95754
0.242E+05
-----------------------------------------------------------------------------
| |
| 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 : 6334 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task359079"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
1
*****************************