Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-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 0.600136404010E+04 0.60014E+04 -0.24188E+05 3400 0.110E+03
DAV: 2 0.109938298972E+04 -0.49020E+04 -0.47178E+04 4256 0.291E+02
DAV: 3 0.254689251292E+03 -0.84469E+03 -0.79374E+03 3632 0.128E+02
DAV: 4 0.202469002797E+03 -0.52220E+02 -0.48540E+02 4368 0.274E+01
DAV: 5 0.200266726696E+03 -0.22023E+01 -0.21130E+01 4352 0.515E+00 0.364E+03
DAV: 6 -0.421388141382E+03 -0.62165E+03 -0.54269E+03 5120 0.705E+01 0.211E+03
DAV: 7 -0.344445912451E+05 -0.34023E+05 -0.45505E+05 5504 0.610E+02 0.305E+03
DAV: 8 -0.938340330128E+04 0.25061E+05 -0.26365E+04 4584 0.278E+02 0.237E+03
DAV: 9 0.716702542947E+03 0.10100E+05 -0.77409E+04 5808 0.164E+02 0.858E+02
DAV: 10 0.112835989361E+03 -0.60387E+03 -0.17853E+04 4408 0.187E+02 0.836E+02
DAV: 11 -0.101934532384E+03 -0.21477E+03 -0.28518E+03 3904 0.684E+01 0.936E+02
DAV: 12 -0.791739983025E+01 0.94017E+02 -0.16558E+02 3928 0.167E+01 0.924E+02
DAV: 13 0.103759575085E+02 0.18293E+02 -0.32177E+01 4168 0.466E+00 0.920E+02
DAV: 14 0.385489834146E+02 0.28173E+02 -0.25559E+01 3928 0.376E+00 0.955E+02
DAV: 15 0.428397248955E+02 0.42907E+01 -0.49649E+01 3800 0.461E+00 0.867E+02
DAV: 16 -0.543942020899E+02 -0.97234E+02 -0.10804E+02 3920 0.123E+01 0.941E+02
DAV: 17 -0.370853219955E+02 0.17309E+02 -0.26474E+01 3656 0.508E+00 0.916E+02
DAV: 18 -0.378945510491E+02 -0.80923E+00 -0.17876E+01 3720 0.219E+00 0.925E+02
DAV: 19 -0.647266173429E+02 -0.26832E+02 -0.53689E+01 4024 0.798E+00 0.982E+02
DAV: 20 -0.756342885858E+02 -0.10908E+02 -0.97131E+00 3528 0.429E+00 0.108E+03
DAV: 21 -0.119746645439E+03 -0.44112E+02 -0.14853E+01 3664 0.709E+00 0.114E+03
DAV: 22 -0.285219191815E+03 -0.16547E+03 -0.14383E+02 3720 0.162E+01 0.163E+03
DAV: 23 -0.316782960280E+03 -0.31564E+02 -0.24290E+01 3816 0.542E+00 0.170E+03
DAV: 24 -0.317591861478E+03 -0.80890E+00 -0.72867E+00 3960 0.138E+00 0.171E+03
DAV: 25 -0.310207269366E+03 0.73846E+01 -0.60831E+01 3712 0.248E+00 0.170E+03
DAV: 26 -0.310370816308E+03 -0.16355E+00 -0.49577E-01 3384 0.712E-01 0.170E+03
DAV: 27 -0.282297923788E+03 0.28073E+02 -0.16852E+01 3696 0.349E+00 0.168E+03
DAV: 28 -0.282414682607E+03 -0.11676E+00 -0.49659E-01 3464 0.916E-01 0.168E+03
DAV: 29 -0.285812206856E+03 -0.33975E+01 -0.15658E-01 4064 0.274E-01 0.168E+03
DAV: 30 -0.285091558556E+03 0.72065E+00 -0.20212E+01 3736 0.107E+00 0.168E+03
DAV: 31 -0.236657769266E+03 0.48434E+02 -0.20362E+01 3720 0.491E+00 0.163E+03
DAV: 32 -0.221509404282E+03 0.15148E+02 -0.72204E+00 3488 0.184E+00 0.160E+03
DAV: 33 -0.211328688624E+03 0.10181E+02 -0.30774E+01 3672 0.204E+00 0.140E+03
DAV: 34 -0.179623053442E+03 0.31706E+02 -0.60805E+01 3880 0.886E+00 0.168E+03
DAV: 35 -0.179127346839E+03 0.49571E+00 -0.17226E+02 3648 0.490E+00 0.166E+03
DAV: 36 -0.174408201120E+03 0.47191E+01 -0.91886E+01 3832 0.999E+00 0.158E+03
DAV: 37 -0.169862759772E+03 0.45454E+01 -0.11453E+02 3712 0.976E+00 0.154E+03
DAV: 38 -0.167506821155E+03 0.23559E+01 -0.19203E+02 3952 0.190E+01 0.134E+03
DAV: 39 -0.209957247275E+03 -0.42450E+02 -0.83831E+01 4408 0.124E+01 0.122E+03
DAV: 40 -0.122749481680E+05 -0.12065E+05 -0.11377E+05 4720 0.146E+02 0.128E+03
DAV: 41 -0.248375812083E+03 0.12027E+05 -0.76963E+03 4224 0.552E+01 0.110E+03
DAV: 42 -0.339085733200E+03 -0.90710E+02 -0.26432E+02 4224 0.180E+01 0.113E+03
DAV: 43 -0.694829074971E+03 -0.35574E+03 -0.25943E+03 4464 0.168E+01 0.121E+03
DAV: 44 -0.372693159885E+03 0.32214E+03 -0.20877E+03 3904 0.231E+01 0.112E+03
DAV: 45 -0.252312779888E+03 0.12038E+03 -0.68132E+04 3312 0.781E+02 0.111E+03
DAV: 46 -0.424047531958E+03 -0.17173E+03 -0.33494E+03 3208 0.407E+01 0.110E+03
DAV: 47 -0.399482493940E+03 0.24565E+02 -0.10789E+02 3904 0.686E+00 0.110E+03
DAV: 48 -0.131019569403E+05 -0.12702E+05 -0.11295E+05 5000 0.183E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 648.00002 new 647.98669
0.119E+03
DAV: 49 -0.685914039740E+04 0.62428E+04 -0.23957E+03 3808 0.582E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 647.98669 new 647.99929
0.120E+03
DAV: 50 -0.411869439202E+03 0.64473E+04 -0.44920E+03 3504 0.568E+01 0.108E+03
DAV: 51 -0.171245042782E+04 -0.13006E+04 -0.41287E+03 4760 0.931E+01 0.740E+02
DAV: 52 -0.156774756166E+04 0.14470E+03 -0.98708E+02 4528 0.361E+01 0.762E+02
DAV: 53 -0.171416647318E+04 -0.14642E+03 -0.40811E+02 4808 0.218E+01 0.760E+02
DAV: 54 -0.150346910442E+04 0.21070E+03 -0.11357E+02 4016 0.116E+01 0.742E+02
DAV: 55 -0.138504479777E+04 0.11842E+03 -0.65913E+01 4256 0.108E+01 0.733E+02
DAV: 56 -0.131413420620E+10 -0.13141E+10 -0.69194E+09 4888 0.273E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 648.00123 new 651.45707
0.866E+02
DAV: 57 -0.249603258918E+08 0.12892E+10 -0.12011E+08 4440 0.143E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 651.45707 new 645.03622
0.611E+02
DAV: 58 -0.194246282123E+08 0.55357E+07 -0.19150E+08 4232 0.101E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 645.03622 new 656.01443
0.616E+02
DAV: 59 -0.160094538670E+06 0.19265E+08 -0.35695E+04 4328 0.122E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 656.01443 new 651.20630
0.506E+02
DAV: 60 -0.431413143397E+06 -0.27132E+06 -0.78580E+03 4032 0.179E+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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 : 5057 |
| |
| ----> 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-task89041"
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
*****************************