Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 TiN H SiO C
POSCAR found : 6 types and 154 ions
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 CUFFT plans with grid size 140 x 48 x 48...
creating 32 CUFFT plans with grid size 140 x 48 x 48...
creating 32 CUFFT plans with grid size 140 x 48 x 48...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.196741562570E+05 0.19674E+05 -0.47567E+05 5046 0.161E+03
DAV: 2 0.617489390905E+04 -0.13499E+05 -0.13034E+05 4920 0.560E+02
DAV: 3 0.320741280151E+04 -0.29675E+04 -0.28650E+04 7902 0.241E+02
DAV: 4 0.271648146090E+04 -0.49093E+03 -0.48252E+03 7887 0.957E+01
DAV: 5 0.266319127053E+04 -0.53290E+02 -0.52985E+02 7752 0.288E+01 0.158E+03
DAV: 6 -0.257053154912E+04 -0.52337E+04 -0.60803E+04 8436 0.352E+02 0.664E+02
DAV: 7 -0.176252221599E+05 -0.15055E+05 -0.49002E+05 8841 0.163E+03 0.117E+03
DAV: 8 -0.101712813989E+05 0.74539E+04 -0.47658E+04 8172 0.507E+02 0.648E+02
DAV: 9 0.327337509902E+04 0.13445E+05 -0.28287E+04 8295 0.333E+02 0.507E+02
DAV: 10 0.208213195493E+04 -0.11912E+04 -0.13120E+04 7131 0.185E+02 0.567E+02
DAV: 11 0.235264109781E+04 0.27051E+03 -0.61088E+03 7797 0.139E+02 0.457E+02
DAV: 12 0.183472652209E+04 -0.51791E+03 -0.10426E+04 8292 0.209E+02 0.394E+02
DAV: 13 0.244676136889E+04 0.61203E+03 -0.11307E+04 8193 0.217E+02 0.329E+02
DAV: 14 0.279309414233E+04 0.34633E+03 -0.52027E+03 7527 0.164E+02 0.300E+02
DAV: 15 0.288636071529E+04 0.93267E+02 -0.19219E+03 7230 0.799E+01 0.264E+02
DAV: 16 0.314737287012E+04 0.26101E+03 -0.72621E+02 7563 0.532E+01 0.242E+02
DAV: 17 0.318398176885E+04 0.36609E+02 -0.53167E+02 7689 0.364E+01 0.222E+02
DAV: 18 0.325858261427E+04 0.74601E+02 -0.92610E+01 7401 0.169E+01 0.211E+02
DAV: 19 0.328463318738E+04 0.26051E+02 -0.53002E+02 7293 0.232E+01 0.203E+02
DAV: 20 0.323741835244E+04 -0.47215E+02 -0.78812E+02 8364 0.432E+01 0.266E+02
DAV: 21 0.349719914426E+04 0.25978E+03 -0.20589E+03 6198 0.667E+01 0.175E+02
DAV: 22 0.181717053012E+04 -0.16800E+04 -0.11554E+04 9027 0.777E+01 0.717E+02
DAV: 23 -0.747202727538E+05 -0.76537E+05 -0.19314E+06 5262 0.261E+03 0.209E+02
DAV: 24 -0.913346354749E+04 0.65587E+05 -0.12731E+05 5496 0.573E+02 0.192E+02
DAV: 25 -0.526695147252E+03 0.86068E+04 -0.31115E+04 5064 0.612E+02 0.207E+02
DAV: 26 -0.182785078234E+05 -0.17752E+05 -0.18634E+05 9561 0.200E+02 0.147E+03
DAV: 27 -0.267345948268E+04 0.15605E+05 -0.31835E+04 6009 0.211E+02 0.222E+03
DAV: 28 -0.280632964079E+05 -0.25390E+05 -0.41276E+04 8856 0.504E+02 0.261E+03
DAV: 29 -0.168664352109E+11 -0.16866E+11 -0.48681E+10 9369 0.755E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1024.99996 new 1029.22169
0.371E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.479288720825107E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.479288720825107E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.479288720825107E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.643308449290147E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.643308449290147E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.643308449290147E-005
DAV: 30 -0.720239867689E+06 0.16866E+11 -0.31202E+05 6336 0.155E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1029.22169 new 1043.92127
0.440E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.740181559540519E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.085499025459730E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.740181559540519E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.085499025459730E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.740181559540519E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.085499025459730E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.372122634361748E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.372122634361748E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.372122634361748E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.099057387549214E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.099057387549214E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.099057387549214E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.089111535912262E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.089111535912262E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.089111535912262E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.361272287148479E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-2.246072305897702E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.132413743339473E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.361272287148479E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-2.246072305897702E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.132413743339473E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.361272287148479E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-2.246072305897702E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.132413743339473E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-2.546158970359532E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-2.287428307673577E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-2.450906003483354E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-2.274857842825716E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.337037587332810E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-2.350473291043315E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-2.546158970359532E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-2.287428307673577E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-2.450906003483354E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-2.274857842825716E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.337037587332810E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-2.350473291043315E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-2.546158970359532E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-2.287428307673577E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-2.450906003483354E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-2.274857842825716E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.337037587332810E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-2.350473291043315E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-2.421228810701546E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-2.457383873783005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-2.503415175168162E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-2.408929068783336E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-2.382193002862070E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-2.363901528537266E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.261979106711458E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-2.246612628998542E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-2.249658146209933E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-2.421228810701546E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-2.457383873783005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-2.503415175168162E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-2.408929068783336E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-2.382193002862070E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-2.363901528537266E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.261979106711458E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-2.246612628998542E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-2.249658146209933E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-2.421228810701546E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-2.457383873783005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-2.503415175168162E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-2.408929068783336E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-2.382193002862070E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-2.363901528537266E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.261979106711458E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-2.246612628998542E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-2.249658146209933E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.056248726702749E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-3.059338599324639E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-3.621726878356142E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.958922035841433E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-3.203889778851251E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.064803193799332E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.033419018491472E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.959762237445434E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.056248726702749E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-3.059338599324639E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-3.621726878356142E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.958922035841433E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-3.203889778851251E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.064803193799332E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.033419018491472E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.959762237445434E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.056248726702749E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-3.059338599324639E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-3.621726878356142E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.958922035841433E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-3.203889778851251E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.064803193799332E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.033419018491472E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.959762237445434E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.659670042732404E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.647977760529096E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.608016954361860E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.659670042732404E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.647977760529096E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.608016954361860E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.659670042732404E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.647977760529096E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.608016954361860E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.593686736511689E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-3.716526165421692E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-3.857802401125445E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.514631746812510E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.187331495299582E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.593686736511689E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-3.716526165421692E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-3.857802401125445E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.514631746812510E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.187331495299582E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.593686736511689E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-3.716526165421692E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-3.857802401125445E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.514631746812510E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.187331495299582E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-4.387961606494379E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.747568246353592E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-4.387961606494379E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.747568246353592E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-4.387961606494379E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.747568246353592E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.788417021727612E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.788417021727612E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.788417021727612E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.538871313033397E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.060434744968614E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.623401795798835E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.538871313033397E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.060434744968614E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.623401795798835E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.538871313033397E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.060434744968614E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.623401795798835E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-4.838959495103381E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-4.838959495103381E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-4.838959495103381E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.093116177082019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.070659989609005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.351821904438132E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.093116177082019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.070659989609005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.351821904438132E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.093116177082019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.070659989609005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.351821904438132E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-3.589260527991515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-3.589260527991515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-3.589260527991515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.551539471357359E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.062613815115312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.551539471357359E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.062613815115312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.551539471357359E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.062613815115312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-3.714027242591916E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-3.714027242591916E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-3.714027242591916E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-4.201623272402091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-4.201623272402091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-4.201623272402091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.559188521621886E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.559188521621886E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.559188521621886E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-4.080842663689092E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.840352476936738E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-4.080842663689092E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.840352476936738E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-4.080842663689092E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.840352476936738E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-4.234064646900631E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-4.234064646900631E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-4.234064646900631E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-3.239680605015723E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-3.239680605015723E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-3.239680605015723E-005
DAV: 31 -0.424346160657E+11 -0.42434E+11 -0.38316E+11 6210 0.273E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1043.92127 new 990.90332
0.748E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.153077501302627E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.153077501302627E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.153077501302627E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-1.805083127753427E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-1.805083127753427E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-1.805083127753427E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.938006531076631E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.938006531076631E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.938006531076631E-005
DAV: 32 -0.299940681684E+08 0.42405E+11 -0.21602E+08 6060 0.731E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 990.90332 new 964.81626
0.125E+04
-----------------------------------------------------------------------------
| |
| 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 : 4068 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task09069"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************