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 0.120271534275E+05 0.12027E+05 -0.38020E+05 2784 0.159E+03
DAV: 2 0.244848487691E+04 -0.95787E+04 -0.92721E+04 3048 0.373E+02
DAV: 3 0.299199568777E+03 -0.21493E+04 -0.20646E+04 3560 0.198E+02
DAV: 4 -0.399162527180E+01 -0.30319E+03 -0.27326E+03 3576 0.728E+01
DAV: 5 -0.264500732241E+02 -0.22458E+02 -0.21631E+02 3976 0.156E+01 0.456E+03
DAV: 6 -0.151776554175E+03 -0.12533E+03 -0.14581E+03 4016 0.602E+01 0.110E+03
DAV: 7 -0.108218477704E+04 -0.93041E+03 -0.55729E+03 3932 0.782E+01 0.159E+03
DAV: 8 -0.192065462216E+04 -0.83847E+03 -0.26383E+04 4560 0.113E+02 0.121E+03
DAV: 9 -0.257697930269E+04 -0.65632E+03 -0.80828E+04 4416 0.258E+02 0.598E+02
DAV: 10 -0.424951438104E+03 0.21520E+04 -0.12046E+04 3840 0.124E+02 0.996E+02
DAV: 11 -0.749903824535E+03 -0.32495E+03 -0.41126E+03 3808 0.567E+01 0.131E+03
DAV: 12 -0.727758845520E+03 0.22145E+02 -0.51581E+02 3672 0.201E+01 0.140E+03
DAV: 13 -0.569082639035E+03 0.15868E+03 -0.43659E+02 3672 0.124E+01 0.121E+03
DAV: 14 -0.582711728391E+03 -0.13629E+02 -0.12490E+02 3464 0.682E+00 0.118E+03
DAV: 15 -0.537488111240E+03 0.45224E+02 -0.79821E+01 3552 0.491E+00 0.112E+03
DAV: 16 -0.541719303709E+03 -0.42312E+01 -0.87807E+00 3760 0.239E+00 0.111E+03
DAV: 17 -0.542726911080E+03 -0.10076E+01 -0.21593E+00 3120 0.111E+00 0.112E+03
DAV: 18 -0.535304522109E+03 0.74224E+01 -0.18581E+01 3656 0.244E+00 0.110E+03
DAV: 19 -0.552632654381E+03 -0.17328E+02 -0.10021E+02 3744 0.780E+00 0.103E+03
DAV: 20 -0.536923727211E+03 0.15709E+02 -0.22174E+01 3096 0.376E+00 0.104E+03
DAV: 21 -0.283771611689E+06 -0.28323E+06 -0.90061E+05 4560 0.114E+03 0.977E+02
DAV: 22 -0.139333051220E+04 0.28238E+06 -0.12894E+04 3288 0.136E+02 0.829E+02
DAV: 23 -0.147399095241E+04 -0.80660E+02 -0.16428E+03 3528 0.440E+01 0.915E+02
DAV: 24 -0.106821362530E+03 0.13672E+04 -0.79235E+03 3584 0.629E+01 0.875E+02
DAV: 25 -0.158831742105E+03 -0.52010E+02 -0.11707E+03 3476 0.276E+01 0.105E+03
DAV: 26 -0.238766667870E+03 -0.79935E+02 -0.51558E+02 3496 0.176E+01 0.127E+03
DAV: 27 -0.289644845274E+03 -0.50878E+02 -0.72649E+01 3384 0.709E+00 0.140E+03
DAV: 28 -0.297179715213E+03 -0.75349E+01 -0.92866E+01 3368 0.437E+00 0.130E+03
DAV: 29 -0.364158090480E+03 -0.66978E+02 -0.30104E+01 3340 0.697E+00 0.143E+03
DAV: 30 -0.444761535720E+03 -0.80603E+02 -0.82981E+01 3584 0.777E+00 0.160E+03
DAV: 31 -0.441973755625E+03 0.27878E+01 -0.12234E+01 3232 0.307E+00 0.165E+03
DAV: 32 -0.440917731506E+03 0.10560E+01 -0.19460E+01 3496 0.330E+00 0.168E+03
DAV: 33 -0.707903569997E+03 -0.26699E+03 -0.28398E+02 3312 0.121E+01 0.186E+03
DAV: 34 -0.776679364362E+03 -0.68776E+02 -0.18802E+02 3464 0.997E+00 0.189E+03
DAV: 35 -0.808459345837E+03 -0.31780E+02 -0.16086E+02 3656 0.125E+01 0.183E+03
DAV: 36 -0.748909116891E+03 0.59550E+02 -0.26482E+02 3456 0.110E+01 0.159E+03
DAV: 37 -0.852673990701E+03 -0.10376E+03 -0.71366E+02 3544 0.159E+01 0.914E+02
DAV: 38 -0.738504630063E+03 0.11417E+03 -0.63560E+02 3656 0.211E+01 0.651E+02
DAV: 39 -0.572430984598E+03 0.16607E+03 -0.15865E+02 3472 0.101E+01 0.420E+02
DAV: 40 -0.524904859912E+03 0.47526E+02 -0.39571E+01 3456 0.569E+00 0.331E+02
DAV: 41 -0.529987774555E+03 -0.50829E+01 -0.13448E+01 3496 0.289E+00 0.340E+02
DAV: 42 -0.550115404819E+03 -0.20128E+02 -0.68111E+00 3384 0.193E+00 0.349E+02
DAV: 43 -0.561454670739E+03 -0.11339E+02 -0.11876E+00 3400 0.982E-01 0.357E+02
DAV: 44 -0.528596684609E+03 0.32858E+02 -0.42291E+00 3368 0.235E+00 0.351E+02
DAV: 45 -0.503796741475E+03 0.24800E+02 -0.30645E+00 3360 0.158E+00 0.342E+02
DAV: 46 -0.479384448026E+03 0.24412E+02 -0.30527E+00 3424 0.154E+00 0.359E+02
DAV: 47 -0.462838132170E+03 0.16546E+02 -0.11833E+01 3368 0.211E+00 0.369E+02
DAV: 48 -0.452302716267E+03 0.10535E+02 -0.11163E+01 3504 0.225E+00 0.339E+02
DAV: 49 -0.452608161603E+03 -0.30545E+00 -0.20628E+01 3352 0.453E+00 0.307E+02
DAV: 50 -0.449837596384E+03 0.27706E+01 -0.56752E+00 3096 0.172E+00 0.303E+02
DAV: 51 -0.191516329130E+04 -0.14653E+04 -0.47461E+03 3520 0.674E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00025 new 1080.02335
0.123E+03
DAV: 52 -0.148706654696E+04 0.42810E+03 -0.98485E+02 3284 0.297E+01 0.142E+03
DAV: 53 -0.135037523043E+04 0.13669E+03 -0.16802E+02 3472 0.120E+01 0.138E+03
DAV: 54 -0.115550597766E+04 0.19487E+03 -0.52345E+01 3456 0.717E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.01637 new 1080.00048
0.131E+03
DAV: 55 -0.108100622345E+04 0.74500E+02 -0.18885E+02 3768 0.728E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00048 new 1080.03134
0.127E+03
DAV: 56 -0.395296283339E+03 0.68571E+03 -0.23450E+03 3568 0.393E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.03134 new 1087.01204
0.732E+02
DAV: 57 -0.291463588544E+04 -0.25193E+04 -0.35633E+03 3836 0.398E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1087.01204 new 1092.40827
0.473E+02
DAV: 58 -0.635906634093E+04 -0.34444E+04 -0.45217E+03 3648 0.494E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1092.40827 new 1097.35146
0.395E+02
DAV: 59 -0.538191918348E+05 -0.47460E+05 -0.30949E+04 3272 0.733E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1097.35146 new 1089.54877
0.500E+02
DAV: 60 -0.657934188661E+05 -0.11974E+05 -0.20138E+04 3584 0.160E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1089.54877 new 1075.15387
0.552E+02
DAV: 61 -0.197498779779E+08 -0.19684E+08 -0.19017E+08 3384 0.771E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1075.15387 new 1070.70395
0.754E+02
DAV: 62 -0.417668007251E+06 0.19332E+08 -0.12203E+05 3472 0.152E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1070.70395 new 1010.14099
0.968E+02
DAV: 63 -0.257930280346E+08 -0.25375E+08 -0.27755E+07 3104 0.241E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1010.14099 new 959.65187
0.144E+03
DAV: 64 -0.292481232447E+09 -0.26669E+09 -0.53493E+05 3264 0.322E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 959.65187 new 900.15466
0.283E+03
DAV: 65 -0.557456757181E+09 -0.26498E+09 -0.17411E+05 3180 0.351E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 900.15466 new 856.17248
0.601E+03
DAV: 66 -0.291057626541E+09 0.26640E+09 -0.23475E+08 3180 0.403E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 856.17248 new 807.20768
0.620E+03
DAV: 67 -0.520931177845E+09 -0.22987E+09 -0.10532E+05 3100 0.435E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 807.20768 new 800.43285
0.103E+04
DAV: 68 -0.190720309406E+09 0.33021E+09 -0.10192E+08 3184 0.489E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 800.43285 new 766.63476
0.114E+04
DAV: 69 -0.331543280915E+09 -0.14082E+09 -0.45899E+07 3024 0.528E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 766.63476 new 740.04514
0.117E+04
DAV: 70 -0.728887903890E+09 -0.39734E+09 -0.12751E+08 2696 0.545E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 740.04514 new 735.71499
0.145E+04
DAV: 71 -0.683206510865E+09 0.45681E+08 -0.46996E+08 2688 0.566E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 735.71499 new 683.58773
0.128E+04
DAV: 72 -0.662723157945E+09 0.20483E+08 -0.15795E+08 2704 0.538E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 683.58773 new 682.66449
0.157E+04
DAV: 73 -0.127522092903E+10 -0.61250E+09 -0.14029E+05 2688 0.558E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 682.66449 new 686.71543
0.148E+04
DAV: 74 -0.773882866153E+09 0.50134E+09 -0.31875E+09 2888 0.566E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 686.71543 new 645.20844
0.167E+04
DAV: 75 -0.136816510838E+10 -0.59428E+09 -0.93765E+08 2880 0.533E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 645.20844 new 633.50807
0.150E+04
DAV: 76 -0.103441278878E+10 0.33375E+09 -0.16512E+05 2816 0.497E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 633.50807 new 706.54658
0.193E+04
DAV: 77 -0.954004558903E+09 0.80408E+08 -0.12773E+05 2712 0.530E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 706.54658 new 650.72213
0.159E+04
DAV: 78 -0.389865821139E+09 0.56414E+09 -0.29507E+08 2832 0.493E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 650.72213 new 649.57658
0.162E+04
DAV: 79 -0.752197422579E+09 -0.36233E+09 -0.15853E+05 2880 0.478E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 649.57658 new 625.31275
0.178E+04
DAV: 80 -0.113418765753E+10 -0.38199E+09 -0.83963E+08 2720 0.452E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 625.31275 new 643.91180
0.158E+04
DAV: 81 -0.657296785827E+09 0.47689E+09 -0.18213E+05 2840 0.458E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 643.91180 new 654.20557
0.167E+04
DAV: 82 -0.649331850540E+09 0.79649E+07 -0.81963E+06 2944 0.444E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 654.20557 new 706.95656
0.188E+04
DAV: 83 -0.265376050217E+09 0.38396E+09 -0.14496E+05 2880 0.448E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 706.95656 new 656.71843
0.167E+04
DAV: 84 -0.427786638698E+10 -0.40125E+10 -0.24670E+08 2984 0.472E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 656.71843 new 634.60429
0.168E+04
DAV: 85 -0.604589346439E+09 0.36733E+10 -0.17720E+05 3008 0.521E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 634.60429 new 662.41046
0.154E+04
DAV: 86 -0.290088972080E+09 0.31450E+09 -0.44854E+05 2944 0.521E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 662.41046 new 720.92598
0.194E+04
DAV: 87 -0.277825315119E+09 0.12264E+08 -0.18790E+06 2952 0.476E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 720.92598 new 676.30551
0.184E+04
DAV: 88 -0.429284691465E+10 -0.40150E+10 -0.21409E+07 3128 0.429E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 676.30551 new 667.89030
0.201E+04
DAV: 89 -0.684301794058E+10 -0.25502E+10 -0.18758E+06 2968 0.453E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 667.89030 new 670.61589
0.206E+04
DAV: 90 -0.841980839467E+09 0.60010E+10 -0.20139E+06 2904 0.459E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 670.61589 new 657.72907
0.180E+04
DAV: 91 -0.202800813857E+11 -0.19438E+11 -0.54918E+06 2928 0.466E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 657.72907 new 668.16193
0.188E+04
DAV: 92 -0.293027021425E+09 0.19987E+11 -0.96141E+08 3872 0.473E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 668.16193 new 737.08647
0.129E+04
DAV: 93 -0.451618956187E+09 -0.15859E+09 -0.66002E+08 3152 0.409E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 737.08647 new 678.07477
0.190E+04
DAV: 94 -0.863957322408E+12 -0.86351E+12 -0.35515E+12 3732 0.232E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 678.07477 new 825.78661
0.928E+03
DAV: 95 -0.309042736632E+09 0.86365E+12 -0.20382E+07 3640 0.421E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 825.78661 new 678.82069
0.198E+04
DAV: 96 -0.226682671291E+09 0.82360E+08 -0.90323E+08 3648 0.328E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 678.82069 new 763.28232
0.242E+04
DAV: 97 -0.375591732738E+08 0.18912E+09 -0.76042E+06 3584 0.848E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 763.28232 new 691.95268
0.224E+04
DAV: 98 -0.174879927559E+09 -0.13732E+09 -0.41535E+05 3624 0.796E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 691.95268 new 680.71229
0.226E+04
DAV: 99 -0.173177104999E+09 0.17028E+07 -0.11297E+06 3312 0.885E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 680.71229 new 680.87982
0.219E+04
DAV: 100 -0.113406863704E+09 0.59770E+08 -0.20371E+07 3560 0.771E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 680.87982 new 694.81254
0.233E+04
DAV: 101 -0.502646783116E+08 0.63142E+08 -0.10549E+08 3928 0.696E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 694.81254 new 727.85577
0.272E+04
DAV: 102 -0.112864476416E+08 0.38978E+08 -0.30775E+05 4216 0.467E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 727.85577 new 767.90134
0.256E+04
DAV: 103 -0.776338458977E+07 0.35231E+07 -0.16657E+05 3720 0.688E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 767.90134 new 743.82603
0.236E+04
DAV: 104 -0.746527634500E+07 0.29811E+06 -0.41269E+06 3748 0.827E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 743.82603 new 733.42614
0.287E+04
DAV: 105 -0.557563942222E+08 -0.48291E+08 -0.13750E+05 3368 0.942E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 733.42614 new 678.02391
0.254E+04
DAV: 106 -0.120636736472E+08 0.43693E+08 -0.33314E+07 3916 0.756E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 678.02391 new 735.72857
0.295E+04
DAV: 107 -0.147927101976E+07 0.10584E+08 -0.71918E+05 4176 0.962E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 735.72857 new 819.52395
0.286E+04
DAV: 108 -0.788004413679E+09 -0.78653E+09 -0.12530E+08 2720 0.516E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 819.52395 new 726.95185
0.316E+04
DAV: 109 -0.221614276984E+09 0.56639E+09 -0.11301E+06 3856 0.140E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 726.95185 new 675.17948
0.237E+04
DAV: 110 -0.304022000364E+10 -0.28186E+10 -0.33416E+07 2956 0.245E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 675.17948 new 738.74626
0.325E+04
DAV: 111 -0.515188568676E+10 -0.21117E+10 -0.18864E+06 2720 0.260E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 738.74626 new 777.37029
0.214E+04
DAV: 112 -0.580759162601E+09 0.45711E+10 -0.49103E+07 2664 0.318E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 777.37029 new 755.28929
0.272E+04
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 3850 |
| |
| ----> 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-task120419"
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
*****************************