Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
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 C N H
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 126 x 80 x 80...
creating 32 CUFFT plans with grid size 126 x 80 x 80...
creating 32 CUFFT plans with grid size 126 x 80 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.551825615316E+04 0.55183E+04 -0.18381E+05 768 0.968E+02
DAV: 2 0.182076418750E+04 -0.36975E+04 -0.35308E+04 1095 0.219E+02
DAV: 3 0.115172088754E+04 -0.66904E+03 -0.64613E+03 1230 0.874E+01
DAV: 4 0.109901048580E+04 -0.52710E+02 -0.51345E+02 1149 0.266E+01
DAV: 5 0.109584682215E+04 -0.31637E+01 -0.31166E+01 1194 0.611E+00 0.461E+03
DAV: 6 0.101877438886E+04 -0.77072E+02 -0.38405E+03 1278 0.738E+01 0.183E+03
DAV: 7 -0.257070710711E+04 -0.35895E+04 -0.52685E+04 1326 0.224E+02 0.187E+03
DAV: 8 -0.338799511002E+04 -0.81729E+03 -0.83675E+03 1248 0.101E+02 0.199E+03
DAV: 9 -0.221526664554E+04 0.11727E+04 -0.79869E+02 1014 0.500E+01 0.192E+03
DAV: 10 -0.306998103982E+04 -0.85471E+03 -0.29971E+02 1068 0.284E+01 0.200E+03
DAV: 11 -0.443141049405E+04 -0.13614E+04 -0.44511E+02 1086 0.300E+01 0.212E+03
DAV: 12 -0.449798753517E+04 -0.66577E+02 -0.11382E+02 1221 0.140E+01 0.216E+03
DAV: 13 -0.502228705951E+04 -0.52430E+03 -0.44412E+01 1104 0.126E+01 0.218E+03
DAV: 14 -0.479597312826E+04 0.22631E+03 -0.79659E+01 1068 0.150E+01 0.220E+03
DAV: 15 -0.486717068897E+04 -0.71198E+02 -0.32107E+01 1122 0.706E+00 0.222E+03
DAV: 16 -0.453978915333E+04 0.32738E+03 -0.14077E+01 1275 0.615E+00 0.224E+03
DAV: 17 -0.452705018166E+04 0.12739E+02 -0.32955E+00 1104 0.286E+00 0.217E+03
DAV: 18 -0.488421958147E+04 -0.35717E+03 -0.20198E+02 936 0.174E+01 0.228E+03
DAV: 19 -0.466426391279E+04 0.21996E+03 -0.29130E+01 1113 0.668E+00 0.226E+03
DAV: 20 -0.944732311374E+04 -0.47831E+04 -0.12292E+03 1023 0.648E+01 0.245E+03
DAV: 21 -0.573452524477E+05 -0.47898E+05 -0.34385E+05 1041 0.268E+03 0.149E+04
DAV: 22 -0.140362890237E+06 -0.83018E+05 -0.12074E+06 804 0.191E+04 0.195E+04
DAV: 23 -0.171461552249E+05 0.12322E+06 -0.12301E+05 768 0.760E+03 0.399E+03
DAV: 24 -0.116868289018E+06 -0.99722E+05 -0.79511E+05 798 0.702E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 602.99999 new 602.96906
0.193E+04
DAV: 25 -0.339118998295E+06 -0.22225E+06 -0.15813E+06 1491 0.741E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 602.96906 new 603.00217
0.232E+04
DAV: 26 -0.303393900201E+05 0.30878E+06 -0.14061E+05 1272 0.394E+02 0.198E+04
DAV: 27 -0.128809143350E+06 -0.98470E+05 -0.93536E+05 807 0.728E+03 0.150E+04
DAV: 28 -0.213293511141E+05 0.10748E+06 -0.20595E+04 1314 0.234E+02 0.184E+04
DAV: 29 -0.205640948176E+05 0.76526E+03 -0.14570E+04 1143 0.172E+02 0.378E+03
DAV: 30 -0.311256885224E+05 -0.10562E+05 -0.72644E+04 1209 0.117E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 602.99992 new 629.29620
0.484E+03
DAV: 31 -0.212296903617E+05 0.98960E+04 -0.45680E+03 1170 0.387E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 629.29620 new 614.68605
0.266E+03
DAV: 32 -0.977025645638E+05 -0.76473E+05 -0.12623E+04 993 0.213E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 614.68605 new 608.58472
0.636E+03
DAV: 33 -0.397711770057E+06 -0.30001E+06 -0.59835E+05 894 0.590E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 608.58472 new 575.24655
0.340E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-9.686904457284347E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-9.686904457284347E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-9.686904457284347E-003
DAV: 34 -0.513224208209E+07 -0.47345E+07 -0.35053E+06 822 0.881E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 575.24655 new 554.65451
0.727E+04
DAV: 35 -0.226240920159E+08 -0.17492E+08 -0.29362E+07 861 0.896E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 554.65451 new 465.85022
0.138E+05
DAV: 36 -0.671279467801E+07 0.15911E+08 -0.48405E+06 786 0.133E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 465.85022 new 425.87378
0.132E+05
DAV: 37 -0.443025077708E+06 0.62698E+07 -0.20895E+05 930 0.794E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 425.87378 new 514.54922
0.517E+03
DAV: 38 -0.394043809891E+07 -0.34974E+07 -0.37908E+07 1425 0.175E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 514.54922 new 597.81291
0.284E+03
DAV: 39 -0.340755962893E+05 0.39064E+07 -0.40917E+04 1083 0.380E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 597.81291 new 637.60976
0.617E+03
DAV: 40 -0.173662806785E+07 -0.17026E+07 -0.78394E+05 768 0.699E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 637.60976 new 580.40733
0.946E+03
DAV: 41 -0.440276869854E+10 -0.44010E+10 -0.12984E+10 1536 0.173E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 580.40733 new 589.88165
0.548E+03
DAV: 42 -0.419032623286E+05 0.44027E+10 -0.21560E+05 1341 0.836E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 589.88165 new 652.57880
0.312E+03
DAV: 43 -0.515396494354E+05 -0.96364E+04 -0.31453E+04 1422 0.392E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 652.57880 new 646.89011
0.484E+03
DAV: 44 -0.768681380400E+05 -0.25328E+05 -0.32662E+05 1527 0.405E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 646.89011 new 635.91340
0.414E+03
DAV: 45 -0.789233298524E+05 -0.20552E+04 -0.55452E+04 1104 0.430E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 635.91340 new 592.52665
0.121E+04
DAV: 46 -0.308593286755E+08 -0.30780E+08 -0.13398E+05 789 0.589E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 592.52665 new 615.43426
0.214E+04
DAV: 47 -0.330953726548E+07 0.27550E+08 -0.21951E+06 786 0.335E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 615.43426 new 625.34643
0.281E+04
DAV: 48 -0.164460984695E+09 -0.16115E+09 -0.12210E+07 798 0.215E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 625.34643 new 642.57334
0.442E+04
DAV: 49 -0.252559415557E+09 -0.88098E+08 -0.25174E+09 1158 0.863E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 642.57334 new 611.48320
0.374E+04
DAV: 50 -0.330733763664E+06 0.25223E+09 -0.30076E+05 1092 0.194E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 611.48320 new 658.37648
0.578E+03
DAV: 51 -0.200381317714E+05 0.31070E+06 -0.44740E+05 1530 0.676E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 658.37648 new 619.30444
0.253E+03
DAV: 52 -0.195822070565E+05 0.45592E+03 -0.48674E+04 1449 0.357E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 619.30444 new 611.92472
0.374E+03
DAV: 53 -0.194727004304E+05 0.10951E+03 -0.11422E+04 1407 0.294E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 611.92472 new 608.77222
0.427E+03
DAV: 54 -0.480057280524E+05 -0.28533E+05 -0.38871E+04 1047 0.206E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 608.77222 new 628.78798
0.431E+04
DAV: 55 -0.692251229607E+05 -0.21219E+05 -0.12016E+03 1272 0.412E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 628.78798 new 627.44755
0.117E+04
DAV: 56 -0.619460104303E+06 -0.55023E+06 -0.10491E+05 972 0.462E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 627.44755 new 611.36952
0.339E+04
DAV: 57 -0.277279333446E+06 0.34218E+06 -0.92522E+04 1074 0.647E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 611.36952 new 643.74969
0.820E+03
DAV: 58 -0.508187845975E+06 -0.23091E+06 -0.15465E+05 840 0.658E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 643.74969 new 588.75949
0.125E+04
DAV: 59 -0.816363074569E+07 -0.76554E+07 -0.26593E+06 933 0.304E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 588.75949 new 509.83849
0.291E+04
DAV: 60 -0.199463275189E+06 0.79642E+07 -0.13392E+05 1128 0.137E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 509.83849 new 552.99350
0.433E+04
DAV: 61 -0.906252628182E+06 -0.70679E+06 -0.26533E+06 840 0.877E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 552.99350 new 519.94164
0.583E+04
DAV: 62 -0.967664866205E+08 -0.95860E+08 -0.66753E+04 906 0.127E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 519.94164 new 500.46553
0.731E+04
DAV: 63 -0.406483311637E+08 0.56118E+08 -0.11860E+07 1095 0.138E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 500.46553 new 476.59137
0.798E+04
DAV: 64 -0.243423177227E+08 0.16306E+08 -0.68449E+04 1086 0.159E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 476.59137 new 454.04202
0.740E+04
DAV: 65 -0.293781139940E+07 0.21405E+08 -0.26858E+07 993 0.141E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 454.04202 new 441.23803
0.490E+04
DAV: 66 -0.791843365456E+08 -0.76247E+08 -0.98807E+04 1077 0.125E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 441.23803 new 440.37842
0.666E+04
DAV: 67 -0.389118630639E+08 0.40272E+08 -0.11279E+07 1059 0.174E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 440.37842 new 450.95025
0.522E+04
DAV: 68 -0.369811747718E+06 0.38542E+08 -0.69080E+04 957 0.146E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 450.95025 new 411.31604
0.415E+04
DAV: 69 -0.630181446498E+06 -0.26037E+06 -0.90707E+05 1137 0.967E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 411.31604 new 409.95481
0.577E+04
DAV: 70 -0.112319421899E+09 -0.11169E+09 -0.45323E+06 1023 0.150E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 409.95481 new 405.41359
0.590E+04
DAV: 71 -0.586875355488E+06 0.11173E+09 -0.32578E+05 1191 0.143E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 405.41359 new 387.77291
0.592E+04
DAV: 72 -0.386299667433E+08 -0.38043E+08 -0.42220E+06 1347 0.124E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 387.77291 new 441.75797
0.745E+04
DAV: 73 -0.671592629998E+10 -0.66773E+10 -0.94499E+09 1050 0.204E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 441.75797 new 479.23107
0.656E+04
DAV: 74 -0.451234386768E+06 0.67155E+10 -0.17091E+05 840 0.128E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 479.23107 new 462.16348
0.370E+04
DAV: 75 -0.413199081094E+06 0.38035E+05 -0.16897E+06 1083 0.836E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 462.16348 new 479.78309
0.437E+04
DAV: 76 -0.776665724891E+07 -0.73535E+07 -0.67451E+04 870 0.733E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 479.78309 new 468.74051
0.405E+04
DAV: 77 -0.395125561414E+07 0.38154E+07 -0.75546E+05 960 0.711E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 468.74051 new 490.45487
0.252E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.775554113975265E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.775554113975265E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.775554113975265E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
6.062037638956968E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
6.062037638956968E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
6.062037638956968E-005
DAV: 78 -0.144918626917E+06 0.38063E+07 -0.16440E+05 1083 0.813E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 490.45487 new 571.05269
0.242E+03
DAV: 79 -0.393364328823E+05 0.10558E+06 -0.57759E+04 993 0.399E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 571.05269 new 616.15362
0.262E+03
DAV: 80 -0.507096107522E+05 -0.11373E+05 -0.62751E+04 1026 0.342E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 616.15362 new 560.08458
0.261E+03
DAV: 81 -0.194657449801E+06 -0.14395E+06 -0.22386E+04 873 0.427E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 560.08458 new 516.18276
0.224E+03
DAV: 82 -0.147179517617E+06 0.47478E+05 -0.22209E+05 912 0.496E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 516.18276 new 417.40094
0.223E+03
DAV: 83 -0.124761880343E+06 0.22418E+05 -0.35311E+04 912 0.383E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 417.40094 new 410.15518
0.268E+03
DAV: 84 -0.731237032354E+07 -0.71876E+07 -0.47897E+05 951 0.561E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 410.15518 new 379.17772
0.305E+03
DAV: 85 -0.287690446077E+07 0.44355E+07 -0.35889E+04 825 0.435E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 379.17772 new 410.31690
0.341E+03
DAV: 86 -0.123072334746E+06 0.27538E+07 -0.60313E+05 822 0.474E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 410.31690 new 418.41013
0.329E+03
DAV: 87 -0.146457489537E+08 -0.14523E+08 -0.39719E+05 1158 0.464E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 418.41013 new 413.65184
0.382E+03
DAV: 88 -0.850250647562E+05 0.14561E+08 -0.49008E+04 822 0.515E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 413.65184 new 423.69477
0.291E+03
DAV: 89 -0.814707420889E+07 -0.80620E+07 -0.55230E+06 1383 0.519E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 423.69477 new 516.06797
0.610E+03
DAV: 90 -0.159961479987E+07 0.65475E+07 -0.73162E+06 984 0.143E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 516.06797 new 461.92451
0.255E+03
DAV: 91 -0.173421114046E+06 0.14262E+07 -0.46789E+04 831 0.353E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 461.92451 new 383.01628
0.257E+03
DAV: 92 -0.727016335592E+06 -0.55360E+06 -0.24605E+06 948 0.485E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 383.01628 new 404.96650
0.387E+03
DAV: 93 -0.169825829072E+06 0.55719E+06 -0.61910E+04 867 0.507E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 404.96650 new 405.15961
0.394E+03
DAV: 94 -0.858574620563E+07 -0.84159E+07 -0.19003E+06 951 0.812E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 405.15961 new 390.25725
0.665E+03
DAV: 95 -0.708017742935E+07 0.15056E+07 -0.63086E+04 861 0.831E+02
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
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BRMIX: very serious problems
the old and the new charge density differ
old charge density: 390.25725 new 423.07846
1 F= -.70801774E+07 E0= -.70801775E+07 d E =0.707915E-01