Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
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 SiO H N C
POSCAR found : 5 types and 165 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 80 x 140 x 40...
creating 32 CUFFT plans with grid size 80 x 140 x 40...
creating 32 CUFFT plans with grid size 80 x 140 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.615867921011E+04 0.61587E+04 -0.21157E+05 1569 0.104E+03
DAV: 2 0.209047872771E+04 -0.40682E+04 -0.38615E+04 2106 0.258E+02
DAV: 3 0.135256994875E+04 -0.73791E+03 -0.70412E+03 2337 0.106E+02
DAV: 4 0.130491907125E+04 -0.47651E+02 -0.45152E+02 2238 0.264E+01
DAV: 5 0.130261870290E+04 -0.23004E+01 -0.22700E+01 2274 0.546E+00 0.308E+03
DAV: 6 0.622785610339E+03 -0.67983E+03 -0.84682E+03 2718 0.112E+02 0.117E+03
DAV: 7 -0.744340287952E+04 -0.80662E+04 -0.13506E+05 2856 0.383E+02 0.163E+03
DAV: 8 0.154417735618E+04 0.89876E+04 -0.31552E+04 2316 0.169E+02 0.958E+02
DAV: 9 0.140499055812E+04 -0.13919E+03 -0.52747E+03 2202 0.869E+01 0.936E+02
DAV: 10 0.117693324018E+04 -0.22806E+03 -0.11178E+03 2103 0.364E+01 0.109E+03
DAV: 11 0.122839320180E+04 0.51460E+02 -0.22614E+02 2058 0.288E+01 0.116E+03
DAV: 12 0.103980168847E+04 -0.18859E+03 -0.68753E+01 1959 0.918E+00 0.120E+03
DAV: 13 0.896776155224E+03 -0.14303E+03 -0.49931E+01 2121 0.939E+00 0.115E+03
DAV: 14 0.963247620901E+03 0.66471E+02 -0.11165E+01 1842 0.417E+00 0.113E+03
DAV: 15 0.997739952339E+03 0.34492E+02 -0.52473E+00 2112 0.280E+00 0.112E+03
DAV: 16 0.991833174983E+03 -0.59068E+01 -0.14375E+00 1878 0.997E-01 0.112E+03
DAV: 17 0.101025983597E+04 0.18427E+02 -0.25310E+01 1932 0.112E+00 0.112E+03
DAV: 18 0.968083575351E+03 -0.42176E+02 -0.11189E+02 2022 0.605E+00 0.111E+03
DAV: 19 0.861453484856E+03 -0.10663E+03 -0.32234E+02 2325 0.174E+01 0.115E+03
DAV: 20 -0.497862722201E+05 -0.50648E+05 -0.12396E+05 2301 0.141E+03 0.121E+03
DAV: 21 -0.341616091098E+04 0.46370E+05 -0.13503E+05 2658 0.502E+02 0.134E+03
DAV: 22 0.832849313324E+03 0.42490E+04 -0.12505E+04 2736 0.750E+01 0.141E+03
DAV: 23 -0.538414250974E+02 -0.88669E+03 -0.63136E+03 2340 0.370E+01 0.166E+03
DAV: 24 0.220192427185E+04 0.22558E+04 -0.98051E+04 1869 0.782E+02 0.159E+03
DAV: 25 -0.145380264709E+03 -0.23473E+04 -0.50693E+03 2421 0.356E+01 0.159E+03
DAV: 26 -0.391824253276E+03 -0.24644E+03 -0.10674E+03 2397 0.317E+01 0.140E+03
DAV: 27 -0.312776927627E+03 0.79047E+02 -0.37123E+02 2175 0.218E+01 0.159E+03
DAV: 28 -0.152268880944E+03 0.16051E+03 -0.13597E+02 2148 0.122E+01 0.162E+03
DAV: 29 0.559060901541E+03 0.71133E+03 -0.51229E+02 1899 0.262E+01 0.146E+03
DAV: 30 0.738065919233E+03 0.17901E+03 -0.19181E+02 2013 0.150E+01 0.135E+03
DAV: 31 0.714960687692E+03 -0.23105E+02 -0.66139E+01 1995 0.696E+00 0.134E+03
DAV: 32 -0.148417952511E+07 -0.14849E+07 -0.14332E+07 2976 0.253E+04 0.129E+03
DAV: 33 0.156906769580E+04 0.14857E+07 -0.18446E+04 1662 0.132E+02 0.118E+03
DAV: 34 0.116488157158E+04 -0.40419E+03 -0.29228E+03 2208 0.867E+01 0.113E+03
DAV: 35 0.142964334614E+04 0.26476E+03 -0.17077E+04 1818 0.135E+02 0.112E+03
DAV: 36 0.866744654245E+03 -0.56290E+03 -0.43752E+03 2601 0.248E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.00032 new 596.01155
0.123E+03
DAV: 37 0.725324029967E+03 -0.14142E+03 -0.20588E+03 2382 0.599E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.01155 new 595.99988
0.121E+03
DAV: 38 0.704070343992E+03 -0.21254E+02 -0.15655E+02 2049 0.153E+01 0.121E+03
DAV: 39 0.703803118795E+03 -0.26723E+00 -0.16514E+02 2004 0.148E+01 0.108E+03
DAV: 40 0.894684239920E+03 0.19088E+03 -0.95307E+01 2046 0.105E+01 0.783E+02
DAV: 41 0.882252933922E+03 -0.12431E+02 -0.39778E+01 2058 0.114E+01 0.675E+02
DAV: 42 -0.247234483949E+04 -0.33546E+04 -0.49485E+03 2004 0.551E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.00149 new 596.02065
0.108E+03
DAV: 43 0.111947548095E+04 0.35918E+04 -0.70122E+03 1602 0.902E+01 0.933E+02
DAV: 44 0.923188824575E+03 -0.19629E+03 -0.19822E+03 1728 0.373E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.02031 new 596.00928
0.987E+02
DAV: 45 0.118525559989E+04 0.26207E+03 -0.72668E+02 2085 0.317E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.00928 new 596.06437
0.482E+02
DAV: 46 0.136237472933E+04 0.17712E+03 -0.33214E+03 1596 0.555E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.06437 new 596.02525
0.410E+02
DAV: 47 0.155787718382E+04 0.19550E+03 -0.10035E+03 1749 0.200E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.02525 new 595.99005
0.330E+02
DAV: 48 -0.328423377071E+04 -0.48421E+04 -0.10771E+04 2178 0.236E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 595.99005 new 613.16160
0.497E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-6.514565549115231E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-6.514565549115231E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-6.514565549115231E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.528365016425265E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.096340457493044E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
5.306759292424386E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.528365016425265E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.096340457493044E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
5.306759292424386E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.528365016425265E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.096340457493044E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
5.306759292424386E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.696005012524840E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.800540883243026E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.696005012524840E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.800540883243026E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.696005012524840E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.800540883243026E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.415995498208943E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.122788219595529E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.415995498208943E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.122788219595529E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.415995498208943E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.122788219595529E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
2.301524609209744E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.593460447846190E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.419662611852478E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
9.766948048400536E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
2.301524609209744E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.593460447846190E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.419662611852478E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
9.766948048400536E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
2.301524609209744E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.593460447846190E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.419662611852478E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
9.766948048400536E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
1.619639714827756E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-5.330920894867694E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
9.649762578022971E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
1.619639714827756E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-5.330920894867694E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
9.649762578022971E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
1.619639714827756E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-5.330920894867694E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
9.649762578022971E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.893835995462505E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.893835995462505E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.893835995462505E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.896930270996061E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.089646025276810E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.615265753608510E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-8.751074227082700E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.538966544044176E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.015045410051843E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-9.000426067807194E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.896930270996061E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.089646025276810E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.615265753608510E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-8.751074227082700E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.538966544044176E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.015045410051843E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-9.000426067807194E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.896930270996061E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.089646025276810E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.615265753608510E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-8.751074227082700E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.538966544044176E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.015045410051843E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-9.000426067807194E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.688538165084256E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.562282748786098E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-6.723922448082488E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-9.492956064243909E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.599009895319822E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.126691817125989E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.688538165084256E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.562282748786098E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-6.723922448082488E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-9.492956064243909E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.599009895319822E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.126691817125989E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.688538165084256E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.562282748786098E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-6.723922448082488E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-9.492956064243909E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.599009895319822E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.126691817125989E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.980751531708710E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.413177563166872E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-1.461538567534190E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.980751531708710E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.413177563166872E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-1.461538567534190E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.980751531708710E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.413177563166872E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-1.461538567534190E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.151416999590204E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.123368370359831E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.151416999590204E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.123368370359831E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.151416999590204E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.123368370359831E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-6.280164685291529E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.362321621074658E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.781435806510043E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.008512537913575E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-6.280164685291529E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.362321621074658E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.781435806510043E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.008512537913575E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-6.280164685291529E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.362321621074658E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.781435806510043E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.008512537913575E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.123611076725152E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-9.940319862827806E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-9.355263296053423E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.123611076725152E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-9.940319862827806E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-9.355263296053423E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.123611076725152E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-9.940319862827806E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-9.355263296053423E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-7.831846459075223E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-6.868121392920442E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-6.534997395534639E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-5.893255305850197E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-7.826265313666051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.606390718399338E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-7.831846459075223E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-6.868121392920442E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-6.534997395534639E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-5.893255305850197E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-7.826265313666051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.606390718399338E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-7.831846459075223E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-6.868121392920442E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-6.534997395534639E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-5.893255305850197E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-7.826265313666051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.606390718399338E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-7.817112860594521E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-7.658980120522568E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-7.278609015558958E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-6.240906301198050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-7.743747893830394E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-6.705513059270192E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.746620092322015E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-7.817112860594521E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-7.658980120522568E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-7.278609015558958E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-6.240906301198050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-7.743747893830394E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-6.705513059270192E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.746620092322015E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-7.817112860594521E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-7.658980120522568E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-7.278609015558958E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-6.240906301198050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-7.743747893830394E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-6.705513059270192E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.746620092322015E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-7.832492565867812E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-5.745586092926094E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-7.758739644749473E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-8.091967496162922E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-7.832492565867812E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-5.745586092926094E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-7.758739644749473E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-8.091967496162922E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-7.832492565867812E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-5.745586092926094E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-7.758739644749473E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-8.091967496162922E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.466556791931267E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.466556791931267E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.466556791931267E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.413280252440795E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.360406936720944E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-4.894995027211627E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-3.840023855012603E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.170924908181669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.850667410098602E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-4.667780061231450E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.413280252440795E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.360406936720944E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-4.894995027211627E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-3.840023855012603E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.170924908181669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.850667410098602E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-4.667780061231450E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.413280252440795E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.360406936720944E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-4.894995027211627E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-3.840023855012603E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.170924908181669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.850667410098602E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-4.667780061231450E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-6.646150638386319E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-6.213525906036859E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-6.685157129741031E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-6.231967751013968E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.735608201930489E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-6.646150638386319E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-6.213525906036859E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-6.685157129741031E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-6.231967751013968E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.735608201930489E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-6.646150638386319E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-6.213525906036859E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-6.685157129741031E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-6.231967751013968E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.735608201930489E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-5.651071756703839E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-5.091750791181210E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-3.176914975180942E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-3.320743033602989E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-5.651071756703839E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-5.091750791181210E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-3.176914975180942E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-3.320743033602989E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-5.651071756703839E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-5.091750791181210E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-3.176914975180942E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-3.320743033602989E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.858159335988048E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
7.728012328929887E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.858159335988048E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
7.728012328929887E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.858159335988048E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
7.728012328929887E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.545044065112032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.545044065112032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.545044065112032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-5.808428533165543E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-5.375700079360277E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-5.808428533165543E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-5.375700079360277E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-5.808428533165543E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-5.375700079360277E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.059486939450238E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.551599675701360E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.059486939450238E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.551599675701360E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.059486939450238E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.551599675701360E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.381094627217103E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.381094627217103E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.381094627217103E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
2.751713718496222E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
2.751713718496222E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
2.751713718496222E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.610748185094981E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.610748185094981E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.610748185094981E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.340489790118790E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.340489790118790E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-2.340489790118790E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.826894068441847E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.826894068441847E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.826894068441847E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.380173773022533E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-4.570238953625496E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.838694995722818E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.380173773022533E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-4.570238953625496E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.838694995722818E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.380173773022533E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-4.570238953625496E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.838694995722818E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.503885207683084E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.503885207683084E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.503885207683084E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-7.596929866886678E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-7.596780011441748E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-7.596929866886678E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-7.596780011441748E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-7.596929866886678E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-7.596780011441748E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.010418384725434E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.010418384725434E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.010418384725434E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.049476113925505E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.049476113925505E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.049476113925505E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
2.584937846017257E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
2.584937846017257E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
2.584937846017257E-005
DAV: 49 -0.202818947649E+04 0.12560E+04 -0.69998E+03 1833 0.681E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 613.16160 new 611.22940
0.454E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.024328685918704E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.024328685918704E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.024328685918704E-005
DAV: 50 -0.363470599543E+10 -0.36347E+10 -0.21150E+10 2391 0.563E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 611.22940 new 609.47828
0.136E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-7.242924888298957E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-7.242924888298957E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-7.242924888298957E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
8.932677575339906E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
8.932677575339906E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
8.932677575339906E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.086747622388716E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.086747622388716E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.086747622388716E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
5.067497469790263E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
5.067497469790263E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
5.067497469790263E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.630262065864754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.630262065864754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-8.630262065864754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.748953568322458E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.748953568322458E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.748953568322458E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-2.993175367919569E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-2.993175367919569E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-2.993175367919569E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
2.910077254715221E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
2.910077254715221E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
2.910077254715221E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.235936965794507E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.235936965794507E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.235936965794507E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.436992899156029E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.436992899156029E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.436992899156029E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.050162130486093E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.050162130486093E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.050162130486093E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.301300852033882E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.301300852033882E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.301300852033882E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.235194903533906E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.235194903533906E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.235194903533906E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
8.385499265111735E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
4.904472344738912E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
8.385499265111735E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
4.904472344738912E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
8.385499265111735E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
4.904472344738912E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
4.557037405889065E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
4.557037405889065E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
4.557037405889065E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.312246744586277E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.591851905041577E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.312246744586277E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.591851905041577E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.312246744586277E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.591851905041577E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.676918690100389E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.676918690100389E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.676918690100389E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-4.793301472793197E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.268054328885953E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-4.793301472793197E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.268054328885953E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-4.793301472793197E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.268054328885953E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-5.309476420787215E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-5.309476420787215E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-5.309476420787215E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.422892678402539E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.422892678402539E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.422892678402539E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-4.073996638553714E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-4.073996638553714E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-4.073996638553714E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.106274893256692E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.106274893256692E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.106274893256692E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.217247063517488E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.217247063517488E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.217247063517488E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.096885970943174E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.744844904915097E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.096885970943174E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.744844904915097E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.096885970943174E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.744844904915097E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.138584614592629E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.138584614592629E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.138584614592629E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.889220689249927E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.889220689249927E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.889220689249927E-005
DAV: 51 -0.761959575720E+07 0.36271E+10 -0.71866E+07 1929 0.497E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 609.47828 new 615.26227
0.740E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
2.414554593594435E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
2.414554593594435E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
2.414554593594435E-005
-----------------------------------------------------------------------------
| |
| 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 EDDDAV: Call to ZHEGV failed. Returncode = 18 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task173577"
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
*****************************