Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 B H C
POSCAR found : 5 types and 135 ions
NWRITE = 1
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 CUDA streams...
creating 32 CUFFT plans with grid size 160 x 56 x 56...
creating 32 CUFFT plans with grid size 160 x 56 x 56...
creating 32 CUFFT plans with grid size 160 x 56 x 56...
creating 32 CUFFT plans with grid size 160 x 56 x 56...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.661996070163E+04 0.66200E+04 -0.24203E+05 3400 0.110E+03
DAV: 2 0.175117054165E+04 -0.48688E+04 -0.46788E+04 4128 0.290E+02
DAV: 3 0.896917037253E+03 -0.85425E+03 -0.80930E+03 3792 0.128E+02
DAV: 4 0.844033701580E+03 -0.52883E+02 -0.49498E+02 4400 0.271E+01
DAV: 5 0.841846037211E+03 -0.21877E+01 -0.21384E+01 4400 0.507E+00 0.335E+03
DAV: 6 0.340427223233E+03 -0.50142E+03 -0.45163E+03 4960 0.717E+01 0.153E+03
DAV: 7 -0.201631120956E+05 -0.20504E+05 -0.26184E+05 5936 0.372E+02 0.176E+03
DAV: 8 -0.796543163855E+04 0.12198E+05 -0.23030E+04 4552 0.242E+02 0.148E+03
DAV: 9 0.128892349672E+04 0.92544E+04 -0.75770E+04 5752 0.143E+02 0.657E+02
DAV: 10 0.305991878406E+03 -0.98293E+03 -0.28770E+04 4840 0.240E+02 0.553E+02
DAV: 11 -0.214521673602E+04 -0.24512E+04 -0.53277E+04 5624 0.240E+02 0.631E+02
DAV: 12 -0.120958171112E+04 0.93564E+03 -0.17772E+04 4512 0.193E+02 0.673E+02
DAV: 13 -0.600839658360E+03 0.60874E+03 -0.49588E+03 4136 0.887E+01 0.860E+02
DAV: 14 -0.670674691933E+03 -0.69835E+02 -0.74274E+02 4064 0.283E+01 0.885E+02
DAV: 15 -0.673310373868E+03 -0.26357E+01 -0.35734E+01 4136 0.587E+00 0.892E+02
DAV: 16 -0.617466259989E+03 0.55844E+02 -0.33846E+01 4408 0.392E+00 0.896E+02
DAV: 17 -0.610844378549E+03 0.66219E+01 -0.85686E+00 4024 0.159E+00 0.901E+02
DAV: 18 -0.586042615528E+03 0.24802E+02 -0.11239E+02 4088 0.402E+00 0.908E+02
DAV: 19 -0.577753604348E+03 0.82890E+01 -0.72462E+00 3888 0.209E+00 0.910E+02
DAV: 20 -0.562862351197E+03 0.14891E+02 -0.27914E+00 3472 0.174E+00 0.916E+02
DAV: 21 -0.541061002846E+03 0.21801E+02 -0.33811E+00 3704 0.213E+00 0.905E+02
DAV: 22 -0.541744515422E+03 -0.68351E+00 -0.12234E-01 3536 0.668E-01 0.906E+02
DAV: 23 -0.543850221600E+03 -0.21057E+01 -0.18582E+01 3832 0.367E+00 0.919E+02
DAV: 24 -0.512410969663E+03 0.31439E+02 -0.13826E+01 3760 0.441E+00 0.913E+02
DAV: 25 -0.505536188747E+03 0.68748E+01 -0.14154E+01 3648 0.288E+00 0.916E+02
DAV: 26 -0.464477349783E+03 0.41059E+02 -0.48563E+01 3920 0.710E+00 0.930E+02
DAV: 27 -0.498126782778E+03 -0.33649E+02 -0.24294E+01 3880 0.478E+00 0.970E+02
DAV: 28 -0.503905210625E+03 -0.57784E+01 -0.16286E+01 3928 0.413E+00 0.978E+02
DAV: 29 -0.536802655968E+03 -0.32897E+02 -0.28489E+01 3856 0.531E+00 0.974E+02
DAV: 30 -0.533632529761E+03 0.31701E+01 -0.49870E+00 3720 0.262E+00 0.969E+02
DAV: 31 -0.539659629564E+03 -0.60271E+01 -0.22408E+00 4024 0.113E+00 0.970E+02
DAV: 32 -0.545316642377E+03 -0.56570E+01 -0.14617E+00 3992 0.188E+00 0.971E+02
DAV: 33 -0.862044936012E+03 -0.31673E+03 -0.92112E+02 4144 0.309E+01 0.968E+02
DAV: 34 -0.766196396167E+03 0.95849E+02 -0.37983E+02 4064 0.163E+01 0.981E+02
DAV: 35 -0.855303428206E+03 -0.89107E+02 -0.15508E+02 4000 0.767E+00 0.986E+02
DAV: 36 -0.999176696445E+03 -0.14387E+03 -0.93290E+01 3960 0.757E+00 0.997E+02
DAV: 37 -0.469008175079E+04 -0.36909E+04 -0.26561E+04 4344 0.522E+01 0.113E+03
DAV: 38 -0.978388660374E+03 0.37117E+04 -0.12470E+06 3624 0.160E+03 0.100E+03
DAV: 39 -0.967873330834E+03 0.10515E+02 -0.17586E+03 3840 0.129E+01 0.101E+03
DAV: 40 -0.101652653877E+04 -0.48653E+02 -0.44390E+02 3768 0.103E+01 0.100E+03
DAV: 41 -0.993511823545E+03 0.23015E+02 -0.28524E+01 3656 0.270E+00 0.100E+03
DAV: 42 -0.987707849267E+03 0.58040E+01 -0.23375E+01 4104 0.105E+00 0.100E+03
DAV: 43 -0.101894599565E+04 -0.31238E+02 -0.14451E+01 3904 0.122E+00 0.101E+03
DAV: 44 -0.104935524047E+04 -0.30409E+02 -0.66305E+00 3720 0.168E+00 0.101E+03
DAV: 45 -0.102565054573E+04 0.23705E+02 -0.25157E+00 3664 0.123E+00 0.101E+03
DAV: 46 -0.107424935231E+04 -0.48599E+02 -0.72877E+00 3704 0.199E+00 0.101E+03
DAV: 47 -0.105783837661E+04 0.16411E+02 -0.60607E+01 3496 0.398E+00 0.101E+03
DAV: 48 -0.105142671073E+04 0.64117E+01 -0.87109E+00 3600 0.356E+00 0.101E+03
DAV: 49 -0.104640255103E+04 0.50242E+01 -0.92970E-01 3488 0.105E+00 0.101E+03
DAV: 50 -0.105287207141E+04 -0.64695E+01 -0.21039E-01 3976 0.337E-01 0.100E+03
DAV: 51 -0.741665662953E+06 -0.74061E+06 -0.67385E+06 5960 0.457E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 647.99997 new 647.88056
0.229E+04
DAV: 52 -0.155274895038E+06 0.58639E+06 -0.11264E+05 5792 0.936E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 647.88056 new 648.12765
0.229E+04
DAV: 53 -0.206672625443E+06 -0.51398E+05 -0.33787E+04 5936 0.435E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 648.12765 new 648.04707
0.232E+04
DAV: 54 -0.270538942998E+10 -0.27052E+10 -0.26388E+10 3480 0.760E+06BRMIX: very serious problems
the old and the new charge density differ
old charge density: 648.04707 new 648.67972
0.231E+04
DAV: 55 -0.183804593318E+08 0.26870E+10 -0.17623E+08 3872 0.146E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 648.67972 new 656.34471
0.308E+03
DAV: 56 -0.283661722580E+06 0.18097E+08 -0.39787E+05 5032 0.124E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 656.34471 new 654.64782
0.961E+02
DAV: 57 -0.566382784212E+04 0.27800E+06 -0.11231E+05 5328 0.533E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 654.64782 new 657.14373
0.688E+02
DAV: 58 -0.352258512541E+04 0.21412E+04 -0.31615E+04 5064 0.308E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 657.14373 new 658.46503
0.794E+02
DAV: 59 -0.122384683330E+06 -0.11886E+06 -0.77023E+05 4824 0.930E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 658.46503 new 678.56016
0.190E+03
DAV: 60 -0.551895555989E+06 -0.42951E+06 -0.17922E+05 4896 0.555E+03
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 : 4673 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task89058"
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 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
1
*****************************