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 0.117860260450E+05 0.11786E+05 -0.37971E+05 2768 0.159E+03
DAV: 2 0.239399749015E+04 -0.93920E+04 -0.90900E+04 3008 0.370E+02
DAV: 3 0.264235518325E+03 -0.21298E+04 -0.20401E+04 3568 0.196E+02
DAV: 4 -0.458499766062E+02 -0.31009E+03 -0.27986E+03 3664 0.729E+01
DAV: 5 -0.705560250218E+02 -0.24706E+02 -0.23620E+02 4112 0.160E+01 0.431E+03
DAV: 6 -0.237730138653E+03 -0.16717E+03 -0.17787E+03 3888 0.576E+01 0.478E+02
DAV: 7 -0.104809592756E+04 -0.81037E+03 -0.71436E+03 3896 0.757E+01 0.663E+02
DAV: 8 -0.408792888772E+03 0.63930E+03 -0.50575E+03 3968 0.864E+01 0.675E+02
DAV: 9 -0.109749602821E+03 0.29904E+03 -0.13890E+03 3480 0.427E+01 0.708E+02
DAV: 10 -0.359734934308E+03 -0.24999E+03 -0.71606E+02 3984 0.427E+01 0.535E+02
DAV: 11 -0.374496233565E+03 -0.14761E+02 -0.61966E+02 3488 0.280E+01 0.400E+02
DAV: 12 -0.381637900897E+03 -0.71417E+01 -0.23402E+02 3392 0.108E+01 0.416E+02
DAV: 13 -0.384577725277E+03 -0.29398E+01 -0.14514E+01 3784 0.272E+00 0.420E+02
DAV: 14 -0.483251252261E+03 -0.98674E+02 -0.31432E+02 3240 0.122E+01 0.385E+02
DAV: 15 -0.666678738174E+03 -0.18343E+03 -0.38211E+02 3280 0.200E+01 0.316E+02
DAV: 16 -0.165829448549E+04 -0.99162E+03 -0.14549E+03 3872 0.384E+01 0.391E+02
DAV: 17 -0.178276821391E+04 -0.12447E+03 -0.13404E+03 3856 0.409E+01 0.652E+02
DAV: 18 -0.181941509923E+04 -0.36647E+02 -0.79804E+02 3912 0.239E+01 0.647E+02
DAV: 19 -0.190283246287E+04 -0.83417E+02 -0.34638E+02 3616 0.170E+01 0.630E+02
DAV: 20 -0.190578231454E+04 -0.29499E+01 -0.10944E+02 3748 0.698E+00 0.607E+02
DAV: 21 -0.187337185521E+04 0.32410E+02 -0.15706E+02 3592 0.102E+01 0.592E+02
DAV: 22 -0.192749214842E+04 -0.54120E+02 -0.17662E+02 2976 0.832E+00 0.586E+02
DAV: 23 -0.200618850941E+04 -0.78696E+02 -0.60604E+01 3744 0.639E+00 0.607E+02
DAV: 24 -0.200690220046E+04 -0.71369E+00 -0.24644E+02 3200 0.135E+01 0.661E+02
DAV: 25 -0.216155908011E+04 -0.15466E+03 -0.61660E+02 3504 0.214E+01 0.891E+02
DAV: 26 -0.190364278373E+04 0.25792E+03 -0.74434E+02 3440 0.259E+01 0.108E+03
DAV: 27 -0.164549267448E+04 0.25815E+03 -0.21936E+02 3488 0.125E+01 0.121E+03
DAV: 28 -0.156549019566E+04 0.80002E+02 -0.39964E+01 3456 0.487E+00 0.128E+03
DAV: 29 -0.102089574060E+09 -0.10209E+09 -0.10144E+09 3120 0.259E+03 0.185E+03
DAV: 30 -0.296487769789E+07 0.99125E+08 -0.11343E+07 3624 0.365E+02 0.154E+03
DAV: 31 -0.939244604108E+03 0.29639E+07 -0.28159E+04 3508 0.150E+02 0.120E+03
DAV: 32 -0.106712587139E+04 -0.12788E+03 -0.39893E+03 3548 0.569E+01 0.118E+03
DAV: 33 -0.127830296974E+04 -0.21118E+03 -0.18577E+03 3432 0.386E+01 0.122E+03
DAV: 34 -0.130629798977E+04 -0.27995E+02 -0.25799E+02 3904 0.121E+01 0.123E+03
DAV: 35 -0.128625314086E+04 0.20045E+02 -0.49010E+01 3792 0.452E+00 0.123E+03
DAV: 36 -0.128573256069E+04 0.52058E+00 -0.52988E+00 3864 0.146E+00 0.123E+03
DAV: 37 -0.128611883680E+04 -0.38628E+00 -0.38891E-01 4304 0.454E-01 0.123E+03
DAV: 38 -0.129151154796E+04 -0.53927E+01 -0.90936E-01 3448 0.261E-01 0.123E+03
DAV: 39 -0.128935649156E+04 0.21551E+01 -0.37616E+01 3304 0.212E+00 0.123E+03
DAV: 40 -0.128855634946E+04 0.80014E+00 -0.57975E+00 2960 0.955E-01 0.124E+03
DAV: 41 -0.127040723977E+04 0.18149E+02 -0.38403E+01 3304 0.113E+00 0.124E+03
DAV: 42 -0.127076270293E+04 -0.35546E+00 -0.29975E+01 3160 0.841E-01 0.124E+03
DAV: 43 -0.126810868942E+04 0.26540E+01 -0.17014E+00 3272 0.556E-01 0.124E+03
DAV: 44 -0.126839936250E+04 -0.29067E+00 -0.11693E-01 2944 0.208E-01 0.124E+03
DAV: 45 -0.122777514194E+04 0.40624E+02 -0.56693E+00 3272 0.138E+00 0.123E+03
DAV: 46 -0.125060098020E+04 -0.22826E+02 -0.96996E+00 3376 0.119E+00 0.123E+03
DAV: 47 -0.121372537717E+04 0.36876E+02 -0.87111E+00 3352 0.239E+00 0.124E+03
DAV: 48 -0.118230637242E+04 0.31419E+02 -0.88683E+01 2960 0.401E+00 0.125E+03
DAV: 49 -0.120273725485E+04 -0.20431E+02 -0.14361E+01 2880 0.217E+00 0.125E+03
DAV: 50 -0.118989419704E+04 0.12843E+02 -0.50834E+00 3336 0.109E+00 0.125E+03
DAV: 51 -0.187631647949E+03 0.10023E+04 -0.27177E+03 3744 0.417E+01 0.909E+02
DAV: 52 -0.240547860418E+03 -0.52916E+02 -0.13678E+03 3688 0.337E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00682 new 1079.99222
0.640E+02
DAV: 53 -0.218110943285E+03 0.22437E+02 -0.62136E+02 3688 0.235E+01 0.544E+02
DAV: 54 -0.195378130954E+03 0.22733E+02 -0.41147E+02 3664 0.171E+01 0.488E+02
DAV: 55 -0.360250239435E+08 -0.36025E+08 -0.26749E+08 3840 0.351E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00810 new 1078.62902
0.140E+03
DAV: 56 -0.246178668991E+06 0.35779E+08 -0.50065E+04 3740 0.756E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1078.62902 new 1108.90489
0.468E+02
DAV: 57 -0.325065117934E+06 -0.78886E+05 -0.35942E+04 3380 0.490E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1108.90489 new 1079.64871
0.450E+02
DAV: 58 -0.632103448851E+06 -0.30704E+06 -0.35894E+04 3288 0.132E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1079.64871 new 1060.34535
0.473E+02
DAV: 59 -0.930878603151E+06 -0.29878E+06 -0.27183E+04 3300 0.206E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1060.34535 new 1073.17683
0.680E+02
DAV: 60 -0.355513659372E+07 -0.26243E+07 -0.20639E+04 3164 0.287E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1073.17683 new 1031.11022
0.793E+02
DAV: 61 -0.179416556634E+07 0.17610E+07 -0.40233E+04 3116 0.358E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1031.11022 new 992.25149
0.859E+02
DAV: 62 -0.440239682840E+07 -0.26082E+07 -0.63401E+06 3076 0.430E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 992.25149 new 959.79647
0.974E+02
DAV: 63 -0.225797966242E+08 -0.18177E+08 -0.77864E+04 3284 0.553E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 959.79647 new 954.42587
0.103E+03
DAV: 64 -0.447415517590E+09 -0.42484E+09 -0.23771E+07 3288 0.521E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 954.42587 new 957.73790
0.111E+03
DAV: 65 -0.447110891828E+08 0.40270E+09 -0.79966E+04 3196 0.555E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 957.73790 new 950.32417
0.112E+03
DAV: 66 -0.445795936649E+09 -0.40108E+09 -0.95972E+07 2952 0.443E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 950.32417 new 944.13905
0.120E+03
DAV: 67 -0.115967685789E+10 -0.71388E+09 -0.88261E+04 3136 0.433E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 944.13905 new 931.49485
0.125E+03
DAV: 68 -0.765960742560E+09 0.39372E+09 -0.64422E+06 3160 0.391E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 931.49485 new 950.37500
0.132E+03
DAV: 69 -0.544372464986E+09 0.22159E+09 -0.92658E+04 3328 0.397E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 950.37500 new 966.68583
0.140E+03
DAV: 70 -0.257284909609E+09 0.28709E+09 -0.78690E+07 3368 0.375E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 966.68583 new 975.03862
0.148E+03
DAV: 71 -0.146117167986E+10 -0.12039E+10 -0.67669E+04 3152 0.315E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 975.03862 new 948.86784
0.141E+03
DAV: 72 -0.143242173445E+09 0.13179E+10 -0.12431E+05 3152 0.184E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 948.86784 new 974.46219
0.106E+03
DAV: 73 -0.443780848909E+08 0.98864E+08 -0.26974E+08 3048 0.294E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 974.46219 new 972.48609
0.128E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.457165283046236E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.457165283046236E-005
DAV: 74 -0.122107586494E+09 -0.77730E+08 -0.53063E+05 3296 0.331E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 972.48609 new 890.85803
0.121E+03
DAV: 75 -0.112314867151E+09 0.97927E+07 -0.55465E+07 2936 0.422E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 890.85803 new 832.67895
0.165E+03
DAV: 76 -0.205174300445E+09 -0.92859E+08 -0.15415E+05 3160 0.415E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 832.67895 new 819.63737
0.199E+03
DAV: 77 -0.252480872872E+09 -0.47307E+08 -0.67423E+06 3280 0.446E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 819.63737 new 751.77471
0.221E+03
DAV: 78 -0.602646068183E+09 -0.35017E+09 -0.58366E+07 2816 0.652E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 751.77471 new 712.24387
0.253E+03
DAV: 79 -0.145471157568E+08 0.58810E+09 -0.67427E+07 2832 0.662E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 712.24387 new 657.45671
0.255E+03
DAV: 80 -0.346355163739E+08 -0.20088E+08 -0.17071E+07 3588 0.618E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 657.45671 new 826.45786
0.236E+03
DAV: 81 -0.139483726617E+07 0.33241E+08 -0.20372E+06 3576 0.769E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 826.45786 new 802.41321
0.267E+03
DAV: 82 -0.351256584205E+09 -0.34986E+09 -0.61317E+06 2656 0.324E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 802.41321 new 779.07946
0.268E+03
DAV: 83 -0.120376104626E+09 0.23088E+09 -0.11605E+07 2776 0.377E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 779.07946 new 760.27979
0.249E+03
DAV: 84 -0.165767018499E+08 0.10380E+09 -0.90227E+07 3520 0.627E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 760.27979 new 814.75135
0.229E+03
DAV: 85 -0.124911674774E+09 -0.10833E+09 -0.86429E+04 3028 0.393E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 814.75135 new 712.31068
0.216E+03
DAV: 86 -0.769034215227E+08 0.48008E+08 -0.12444E+07 3544 0.656E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 712.31068 new 720.48317
0.217E+03
DAV: 87 -0.617016414742E+08 0.15202E+08 -0.21080E+06 3632 0.730E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 720.48317 new 682.94861
0.221E+03
DAV: 88 -0.356946414036E+09 -0.29524E+09 -0.23757E+08 3480 0.878E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 682.94861 new 705.48856
0.220E+03
DAV: 89 -0.398775009926E+08 0.31707E+09 -0.17656E+05 3296 0.885E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 705.48856 new 700.90506
0.220E+03
DAV: 90 -0.282206396175E+12 -0.28217E+12 -0.22316E+12 3600 0.130E+06BRMIX: very serious problems
the old and the new charge density differ
old charge density: 700.90506 new 842.84913
0.215E+03
DAV: 91 -0.351291179324E+08 0.28217E+12 -0.14733E+05 3088 0.546E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 842.84913 new 753.93395
0.229E+03
DAV: 92 -0.195876498183E+09 -0.16075E+09 -0.96410E+04 2728 0.119E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 753.93395 new 662.22081
0.219E+03
DAV: 93 -0.123887684106E+09 0.71989E+08 -0.30044E+07 3056 0.996E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 662.22081 new 699.56836
0.227E+03
DAV: 94 -0.158710717809E+09 -0.34823E+08 -0.14311E+05 3616 0.959E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 699.56836 new 696.25634
0.228E+03
DAV: 95 -0.655789203124E+08 0.93132E+08 -0.12680E+07 3696 0.983E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 696.25634 new 716.62718
0.225E+03
DAV: 96 -0.420277458680E+08 0.23551E+08 -0.15917E+05 3000 0.109E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 716.62718 new 690.74399
0.231E+03
DAV: 97 -0.478125194444E+09 -0.43610E+09 -0.41536E+09 4008 0.395E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 690.74399 new 926.08059
0.248E+03
DAV: 98 -0.124238013158E+08 0.46570E+09 -0.10481E+07 3904 0.450E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 926.08059 new 915.37664
0.266E+03
DAV: 99 -0.716243979839E+08 -0.59201E+08 -0.14536E+06 2768 0.116E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 915.37664 new 818.35113
0.252E+03
DAV: 100 -0.229953953749E+08 0.48629E+08 -0.15493E+05 2628 0.790E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 818.35113 new 773.72801
0.245E+03
DAV: 101 -0.137655576190E+09 -0.11466E+09 -0.97816E+06 2692 0.881E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 773.72801 new 714.75351
0.238E+03
DAV: 102 -0.197701315888E+09 -0.60046E+08 -0.75592E+06 3504 0.764E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 714.75351 new 703.34105
0.240E+03
DAV: 103 -0.828341582318E+08 0.11487E+09 -0.37398E+07 3672 0.822E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 703.34105 new 720.93954
0.247E+03
DAV: 104 -0.635885060755E+08 0.19246E+08 -0.17904E+05 3856 0.843E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 720.93954 new 728.05846
0.244E+03
DAV: 105 -0.141466392904E+09 -0.77878E+08 -0.11595E+06 3680 0.855E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 728.05846 new 734.88683
0.242E+03
DAV: 106 -0.125576834281E+07 0.14021E+09 -0.29089E+05 2952 0.772E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 734.88683 new 782.01090
0.241E+03
DAV: 107 -0.360696218822E+07 -0.23512E+07 -0.15205E+06 3268 0.842E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 782.01090 new 763.64735
0.232E+03
DAV: 108 -0.179335320270E+09 -0.17573E+09 -0.13479E+05 3056 0.827E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 763.64735 new 708.56420
0.225E+03
DAV: 109 -0.103486795650E+10 -0.85553E+09 -0.31604E+06 3464 0.851E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 708.56420 new 722.11474
0.220E+03
DAV: 110 -0.256230020697E+08 0.10092E+10 -0.32875E+07 3656 0.116E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 722.11474 new 889.20342
0.197E+03
DAV: 111 -0.153692082362E+07 0.24086E+08 -0.19097E+05 3020 0.647E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 889.20342 new 786.60253
0.205E+03
DAV: 112 -0.528473823095E+07 -0.37478E+07 -0.43040E+05 3000 0.181E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 786.60253 new 836.50513
0.200E+03
DAV: 113 -0.132811395032E+09 -0.12753E+09 -0.32146E+06 2820 0.905E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 836.50513 new 774.94567
0.200E+03
DAV: 114 -0.637105649606E+08 0.69101E+08 -0.51325E+08 3612 0.562E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 774.94567 new 1045.32608
0.333E+03
DAV: 115 -0.179256786119E+08 0.45785E+08 -0.28346E+06 3568 0.269E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1045.32608 new 1032.65177
0.388E+03
DAV: 116 -0.152948940007E+11 -0.15277E+11 -0.10612E+11 3808 0.875E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1032.65177 new 1036.55652
0.833E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
2.400608970919381E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
2.400608970919381E-004
DAV: 117 -0.745010451006E+08 0.15220E+11 -0.81842E+06 3024 0.153E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1036.55652 new 826.17911
0.397E+03
DAV: 118 -0.436038263848E+07 0.70141E+08 -0.66031E+05 3664 0.952E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 826.17911 new 899.92985
0.221E+03
DAV: 119 -0.622029123047E+06 0.37384E+07 -0.55170E+05 4088 0.710E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 899.92985 new 899.21658
0.199E+03
DAV: 120 -0.133579368901E+07 -0.71376E+06 -0.34321E+05 3080 0.869E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 899.21658 new 889.23457
0.204E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.283953318781711E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.283953318781711E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.325485919068041E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.672481531756454E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.325485919068041E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.672481531756454E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-5.445364848876779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-5.445364848876779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-9.881268528041262E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-9.881268528041262E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-1.368866782699790E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-1.368866782699790E-004
DAV: 121 -0.792230984196E+06 0.54356E+06 -0.18294E+06 3520 0.706E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 889.23457 new 946.64354
0.168E+03
DAV: 122 -0.223931932992E+07 -0.14471E+07 -0.43758E+05 3072 0.108E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 946.64354 new 841.53831
0.186E+03
DAV: 123 -0.174831610048E+09 -0.17259E+09 -0.18855E+07 3380 0.182E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 841.53831 new 814.85596
0.200E+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 : 3895 |
| |
| ----> 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-task120359"
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
*****************************