Using device 0 (rank 0, local rank 0, local size 2) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 2) : Quadro GP100
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 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 SiGeO AlC H
POSCAR found : 6 types and 223 ions
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 CUFFT plans with grid size 160 x 96 x 64...
creating 32 CUFFT plans with grid size 160 x 96 x 64...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.123923606852E+05 0.12392E+05 -0.37910E+05 2784 0.158E+03
DAV: 2 0.279331258130E+04 -0.95990E+04 -0.92981E+04 2992 0.376E+02
DAV: 3 0.614783578756E+03 -0.21785E+04 -0.20913E+04 3616 0.198E+02
DAV: 4 0.312341478506E+03 -0.30244E+03 -0.28214E+03 3608 0.744E+01
DAV: 5 0.290459921699E+03 -0.21882E+02 -0.19927E+02 4072 0.154E+01 0.103E+04
DAV: 6 0.227664039332E+03 -0.62796E+02 -0.16553E+03 3792 0.546E+01 0.365E+03
DAV: 7 -0.696928218741E+04 -0.71969E+04 -0.64874E+04 4480 0.123E+02 0.279E+03
DAV: 8 -0.203647055562E+05 -0.13395E+05 -0.46690E+04 4252 0.236E+02 0.336E+03
DAV: 9 -0.738086649868E+05 -0.53444E+05 -0.33295E+04 5096 0.111E+03 0.326E+03
DAV: 10 -0.215151006960E+06 -0.14134E+06 -0.19797E+04 5212 0.154E+03 0.262E+03
DAV: 11 -0.114337280083E+07 -0.92822E+06 -0.68128E+06 4984 0.834E+03 0.119E+04
DAV: 12 -0.148790267172E+08 -0.13736E+08 -0.57803E+07 5056 0.143E+05 0.184E+03
DAV: 13 -0.375026922116E+06 0.14504E+08 -0.69405E+05 2852 0.146E+04 0.184E+03
DAV: 14 -0.315005488709E+06 0.60021E+05 -0.58359E+04 5104 0.341E+03 0.170E+03
DAV: 15 -0.170567221968E+06 0.14444E+06 -0.17040E+04 5176 0.747E+02 0.149E+03
DAV: 16 -0.128152280506E+06 0.42415E+05 -0.27160E+04 5008 0.909E+02 0.157E+03
DAV: 17 -0.107899929833E+06 0.20252E+05 -0.37258E+04 5016 0.888E+02 0.155E+03
DAV: 18 -0.105303005896E+06 0.25969E+04 -0.25747E+04 5216 0.940E+02 0.152E+03
DAV: 19 -0.112422458603E+06 -0.71195E+04 -0.15904E+04 5136 0.581E+02 0.149E+03
DAV: 20 -0.118617339946E+06 -0.61949E+04 -0.10276E+04 5208 0.576E+02 0.147E+03
DAV: 21 -0.117438714793E+06 0.11786E+04 -0.29226E+04 5216 0.382E+02 0.379E+03
DAV: 22 -0.110950597107E+06 0.64881E+04 -0.27222E+04 5160 0.776E+02 0.201E+03
DAV: 23 -0.111051616479E+06 -0.10102E+03 -0.89176E+03 5200 0.405E+02 0.196E+03
DAV: 24 -0.133788422210E+06 -0.22737E+05 -0.51367E+03 5216 0.512E+02 0.207E+03
DAV: 25 -0.123745027896E+06 0.10043E+05 -0.32350E+03 5208 0.232E+02 0.211E+03
DAV: 26 -0.125769667047E+06 -0.20246E+04 -0.64312E+03 5128 0.374E+02 0.212E+03
DAV: 27 -0.134120874627E+06 -0.83512E+04 -0.26412E+03 5200 0.217E+02 0.226E+03
DAV: 28 -0.141084069861E+07 -0.12767E+07 -0.11465E+07 5176 0.137E+04 0.124E+04
DAV: 29 -0.127476451775E+06 0.12834E+07 -0.21700E+04 5112 0.127E+03 0.255E+03
DAV: 30 -0.139342352375E+06 -0.11866E+05 -0.12406E+04 5192 0.683E+02 0.248E+03
DAV: 31 -0.145705342994E+06 -0.63630E+04 -0.96435E+03 5160 0.596E+02 0.260E+03
DAV: 32 -0.217608299821E+06 -0.71903E+05 -0.80435E+05 3168 0.141E+03 0.112E+04
DAV: 33 -0.139585672326E+06 0.78023E+05 -0.25890E+04 5168 0.102E+03 0.130E+04
DAV: 34 -0.125875835288E+06 0.13710E+05 -0.12920E+04 5216 0.752E+02 0.434E+03
DAV: 35 -0.124917404940E+06 0.95843E+03 -0.84849E+03 5216 0.449E+02 0.427E+03
DAV: 36 -0.108469739508E+06 0.16448E+05 -0.95047E+03 5160 0.366E+02 0.390E+03
DAV: 37 -0.126001439824E+06 -0.17532E+05 -0.24756E+05 2912 0.301E+03 0.389E+03
DAV: 38 -0.636251260393E+08 -0.63499E+08 -0.61465E+08 5208 0.546E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00005 new 1009.62187
0.617E+03
DAV: 39 -0.105353759036E+07 0.62572E+08 -0.86203E+05 3704 0.384E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1009.62187 new 1122.85386
0.429E+03
DAV: 40 -0.150212287594E+07 -0.44859E+06 -0.14234E+06 2648 0.950E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1122.85386 new 985.23959
0.509E+03
DAV: 41 -0.559842012609E+07 -0.40963E+07 -0.17336E+05 3136 0.969E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 985.23959 new 877.74759
0.530E+03
DAV: 42 -0.112025662998E+08 -0.56041E+07 -0.35161E+07 2984 0.135E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 877.74759 new 795.45163
0.554E+03
DAV: 43 -0.438016689750E+07 0.68224E+07 -0.31140E+05 3048 0.172E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 795.45163 new 714.82186
0.600E+03
DAV: 44 -0.880047389218E+07 -0.44203E+07 -0.34304E+07 3072 0.248E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 714.82186 new 692.75129
0.630E+03
DAV: 45 -0.641496490281E+07 0.23855E+07 -0.37900E+05 3240 0.308E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 692.75129 new 666.82498
0.647E+03
DAV: 46 -0.610573867055E+08 -0.54642E+08 -0.51125E+08 3288 0.342E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 666.82498 new 672.76565
0.679E+03
DAV: 47 -0.111868213327E+08 0.49871E+08 -0.41095E+05 3232 0.413E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 672.76565 new 670.21926
0.693E+03
DAV: 48 -0.141339079675E+08 -0.29471E+07 -0.42592E+05 3400 0.455E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 670.21926 new 640.07583
0.700E+03
DAV: 49 -0.199177843941E+10 -0.19776E+10 -0.77259E+09 3776 0.628E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 640.07583 new 783.97025
0.651E+03
DAV: 50 -0.724363769863E+09 0.12674E+10 -0.33634E+08 3064 0.301E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 783.97025 new 734.71062
0.666E+03
DAV: 51 -0.498806015515E+07 0.71938E+09 -0.22736E+07 3076 0.277E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 734.71062 new 965.37506
0.320E+04
DAV: 52 -0.373120155437E+08 -0.32324E+08 -0.49863E+07 2952 0.222E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 965.37506 new 876.96937
0.741E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.194570599672260E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.194570599672260E-003
DAV: 53 -0.551669145518E+10 -0.54794E+10 -0.54997E+10 3512 0.135E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 876.96937 new 979.58857
0.706E+03
DAV: 54 -0.358394949067E+07 0.55131E+10 -0.30691E+06 2608 0.121E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 979.58857 new 1005.14754
0.686E+03
DAV: 55 -0.108294351147E+07 0.25010E+07 -0.95944E+05 3336 0.139E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1005.14754 new 916.45538
0.677E+03
DAV: 56 -0.293267717513E+07 -0.18497E+07 -0.18468E+06 3712 0.339E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 916.45538 new 961.92208
0.558E+03
DAV: 57 -0.252962882778E+07 0.40305E+06 -0.58181E+05 4484 0.221E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 961.92208 new 979.76270
0.583E+03
DAV: 58 -0.407680086464E+08 -0.38238E+08 -0.18632E+06 3480 0.257E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 979.76270 new 937.10502
0.614E+03
DAV: 59 -0.242799478519E+08 0.16488E+08 -0.45690E+07 3460 0.447E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 937.10502 new 891.69196
0.615E+03
DAV: 60 -0.161884018555E+10 -0.15946E+10 -0.16374E+06 3936 0.450E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 891.69196 new 877.72885
0.155E+04
DAV: 61 -0.308945138912E+07 0.16158E+10 -0.81466E+05 2864 0.429E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 877.72885 new 907.26742
0.837E+03
DAV: 62 -0.103948053888E+08 -0.73054E+07 -0.94533E+06 3920 0.316E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 907.26742 new 823.55686
0.746E+03
DAV: 63 -0.160993037473E+10 -0.15995E+10 -0.57725E+05 3128 0.485E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 823.55686 new 788.32199
0.774E+03
DAV: 64 -0.850908761303E+08 0.15248E+10 -0.53462E+08 3224 0.581E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 788.32199 new 763.12606
0.701E+03
DAV: 65 -0.687078793136E+09 -0.60199E+09 -0.11269E+06 4200 0.611E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 763.12606 new 781.37943
0.700E+03
DAV: 66 -0.271102711304E+09 0.41598E+09 -0.87937E+06 3604 0.747E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 781.37943 new 726.14053
0.657E+03
DAV: 67 -0.303491535833E+08 0.24075E+09 -0.26818E+07 2848 0.967E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 726.14053 new 739.46995
0.680E+03
DAV: 68 -0.460994858108E+07 0.25739E+08 -0.17162E+06 2736 0.563E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 739.46995 new 834.69081
0.680E+03
DAV: 69 -0.417438892818E+08 -0.37134E+08 -0.30618E+07 2608 0.500E+06BRMIX: very serious problems
the old and the new charge density differ
old charge density: 834.69081 new 987.84815
0.717E+03
DAV: 70 -0.826768609348E+07 0.33476E+08 -0.43842E+05 3304 0.400E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 987.84815 new 733.92921
0.743E+03
DAV: 71 -0.952059763173E+09 -0.94379E+09 -0.72775E+06 3636 0.676E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 733.92921 new 667.67249
0.720E+03
DAV: 72 -0.108751310199E+10 -0.13545E+09 -0.94483E+05 3276 0.774E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 667.67249 new 674.16604
0.695E+03
DAV: 73 -0.117440097286E+10 -0.86888E+08 -0.26264E+09 3200 0.233E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 674.16604 new 905.99799
0.687E+03
DAV: 74 -0.163385109763E+09 0.10110E+10 -0.25281E+07 4308 0.480E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 905.99799 new 920.10184
0.735E+03
DAV: 75 -0.212860304989E+10 -0.19652E+10 -0.40035E+06 3856 0.644E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 920.10184 new 831.58849
0.124E+04
DAV: 76 -0.532973401956E+08 0.20753E+10 -0.45479E+07 3132 0.965E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 831.58849 new 822.90782
0.320E+03
DAV: 77 -0.132321694229E+12 -0.13227E+12 -0.12832E+12 2760 0.143E+08BRMIX: very serious problems
the old and the new charge density differ
old charge density: 822.90782 new 868.48981
0.291E+03
DAV: 78 -0.505123016034E+08 0.13227E+12 -0.59698E+06 3888 0.673E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 868.48981 new 825.00064
0.304E+03
DAV: 79 -0.247860788922E+08 0.25726E+08 -0.38300E+06 3720 0.684E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 825.00064 new 816.44111
0.268E+03
DAV: 80 -0.115929982871E+09 -0.91144E+08 -0.80308E+07 4384 0.650E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 816.44111 new 914.01245
0.343E+03
DAV: 81 -0.161304439868E+08 0.99800E+08 -0.55581E+06 3428 0.643E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 914.01245 new 836.70873
0.235E+03
DAV: 82 -0.196056347580E+08 -0.34752E+07 -0.98363E+05 3908 0.503E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 836.70873 new 783.62788
0.202E+03
DAV: 83 -0.259538346015E+09 -0.23993E+09 -0.39544E+06 2916 0.525E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 783.62788 new 791.53019
0.200E+03
DAV: 84 -0.247811531961E+09 0.11727E+08 -0.10092E+09 3632 0.435E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 791.53019 new 879.19947
0.110E+05
DAV: 85 -0.291440677015E+07 0.24490E+09 -0.28622E+06 2712 0.150E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 879.19947 new 848.46346
0.208E+03
DAV: 86 -0.194952843533E+10 -0.19466E+10 -0.12220E+08 2668 0.349E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 848.46346 new 858.51873
0.189E+03
DAV: 87 -0.871303511435E+09 0.10782E+10 -0.42541E+05 2700 0.317E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 858.51873 new 844.26826
0.193E+03
DAV: 88 -0.270190985997E+08 0.84428E+09 -0.23787E+07 2872 0.281E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 844.26826 new 824.85429
0.200E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
6.452176713748394E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
6.452176713748394E-004
DAV: 89 -0.612097857441E+09 -0.58508E+09 -0.14371E+06 2752 0.659E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 824.85429 new 753.34571
0.215E+03
DAV: 90 -0.604928268928E+09 0.71696E+07 -0.20591E+07 2844 0.394E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 753.34571 new 767.64052
0.219E+03
DAV: 91 -0.301866886633E+08 0.57474E+09 -0.10820E+08 3548 0.582E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 767.64052 new 1024.39723
0.153E+04
DAV: 92 -0.443073331526E+12 -0.44304E+12 -0.40636E+12 3456 0.934E+09BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1024.39723 new 933.84538
0.180E+03
DAV: 93 -0.159342305433E+08 0.44306E+12 -0.96266E+06 2608 0.585E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 933.84538 new 838.94605
0.248E+03
DAV: 94 -0.113850127902E+08 0.45492E+07 -0.62833E+05 3016 0.358E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 838.94605 new 728.50852
0.229E+03
DAV: 95 -0.288064709717E+08 -0.17421E+08 -0.72704E+05 2928 0.437E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 728.50852 new 702.33288
0.231E+03
DAV: 96 -0.265090434046E+08 0.22974E+07 -0.57075E+07 4096 0.535E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 702.33288 new 928.28601
0.389E+03
DAV: 97 -0.290760689619E+07 0.23601E+08 -0.35994E+06 4392 0.292E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 928.28601 new 898.39207
0.243E+03
DAV: 98 -0.184529682926E+08 -0.15545E+08 -0.49775E+05 3128 0.776E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 898.39207 new 714.57482
0.227E+03
DAV: 99 -0.370357825884E+08 -0.18583E+08 -0.90035E+07 3192 0.761E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 714.57482 new 701.26422
0.230E+03
DAV: 100 -0.765053408738E+09 -0.72802E+09 -0.11301E+06 3604 0.593E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 701.26422 new 717.02661
0.178E+03
DAV: 101 -0.170515270433E+08 0.74800E+09 -0.71397E+06 3928 0.595E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 717.02661 new 706.74616
0.224E+03
DAV: 102 -0.411746758937E+10 -0.41004E+10 -0.82264E+05 2760 0.541E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 706.74616 new 701.75688
0.220E+03
DAV: 103 -0.117833450170E+12 -0.11372E+12 -0.62547E+11 3652 0.184E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 701.75688 new 938.32966
0.914E+04
DAV: 104 -0.552785982495E+07 0.11783E+12 -0.97003E+05 3400 0.106E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 938.32966 new 814.26844
0.129E+04
DAV: 105 -0.367181690723E+10 -0.36663E+10 -0.16743E+08 2872 0.464E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 814.26844 new 716.63166
0.871E+03
DAV: 106 -0.595309798857E+09 0.30765E+10 -0.25030E+08 3996 0.303E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 716.63166 new 745.67318
0.291E+04
DAV: 107 -0.163097719657E+08 0.57900E+09 -0.66688E+05 2688 0.237E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 745.67318 new 747.54942
0.804E+03
DAV: 108 -0.238689579818E+08 -0.75592E+07 -0.15041E+08 3372 0.292E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 747.54942 new 796.57951
0.690E+03
DAV: 109 -0.198433712183E+09 -0.17456E+09 -0.49786E+06 3936 0.227E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 796.57951 new 807.52075
0.693E+03
DAV: 110 -0.548476231934E+07 0.19295E+09 -0.71629E+05 2716 0.275E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 807.52075 new 814.25270
0.685E+03
DAV: 111 -0.426282353292E+08 -0.37143E+08 -0.45074E+06 3544 0.305E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 814.25270 new 777.29508
0.165E+04
DAV: 112 -0.211800898235E+08 0.21448E+08 -0.54469E+06 2808 0.311E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 777.29508 new 813.62499
0.709E+03
DAV: 113 -0.857571020647E+10 -0.85545E+10 -0.93396E+06 2656 0.607E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 813.62499 new 761.66090
0.790E+03
-----------------------------------------------------------------------------
| |
| 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 : 3909 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task120340"
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 2 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
*****************************