Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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 ClH
POSCAR found : 4 types and 75 ions
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.304237993126E+04 0.30424E+04 -0.98505E+04 3636 0.849E+02
DAV: 2 0.119577023954E+04 -0.18466E+04 -0.17142E+04 5094 0.207E+02
DAV: 3 0.830448593377E+03 -0.36532E+03 -0.35283E+03 5013 0.916E+01
DAV: 4 0.810746131273E+03 -0.19702E+02 -0.19482E+02 4869 0.222E+01
DAV: 5 0.810224371781E+03 -0.52176E+00 -0.52064E+00 5103 0.369E+00 0.201E+03
DAV: 6 0.847937035408E+03 0.37713E+02 -0.98032E+02 5076 0.600E+01 0.545E+02
DAV: 7 -0.102953694485E+03 -0.95089E+03 -0.97303E+03 6336 0.914E+01 0.116E+03
DAV: 8 0.592813727139E+03 0.69577E+03 -0.12528E+04 6579 0.865E+01 0.489E+02
DAV: 9 0.600343504209E+03 0.75298E+01 -0.10264E+04 6129 0.127E+02 0.517E+02
DAV: 10 0.902434540573E+03 0.30209E+03 -0.16346E+03 4914 0.573E+01 0.484E+02
DAV: 11 0.100344218129E+04 0.10101E+03 -0.40487E+02 4941 0.256E+01 0.163E+02
DAV: 12 0.996095786397E+03 -0.73464E+01 -0.20483E+02 4536 0.188E+01 0.192E+02
DAV: 13 0.999400001570E+03 0.33042E+01 -0.69363E+01 4734 0.982E+00 0.202E+02
DAV: 14 0.997965524062E+03 -0.14345E+01 -0.46383E+01 4635 0.104E+01 0.149E+02
DAV: 15 0.100321711512E+04 0.52516E+01 -0.15444E+01 4104 0.565E+00 0.121E+02
DAV: 16 0.972911626524E+03 -0.30305E+02 -0.13671E+02 4617 0.164E+01 0.100E+02
DAV: 17 0.964235684516E+03 -0.86759E+01 -0.24836E+01 4473 0.785E+00 0.876E+01
DAV: 18 0.979802464875E+03 0.15567E+02 -0.28938E+01 4374 0.731E+00 0.846E+01
DAV: 19 0.979115223313E+03 -0.68724E+00 -0.43348E+01 4536 0.845E+00 0.736E+01
DAV: 20 0.973643851044E+03 -0.54714E+01 -0.38173E+00 4005 0.270E+00 0.733E+01
DAV: 21 0.973403558764E+03 -0.24029E+00 -0.23250E-01 4752 0.746E-01 0.733E+01
DAV: 22 0.971416269103E+03 -0.19873E+01 -0.28871E+00 4932 0.129E+00 0.737E+01
DAV: 23 0.972165900533E+03 0.74963E+00 -0.84363E+00 4968 0.205E+00 0.747E+01
DAV: 24 0.972673919985E+03 0.50802E+00 -0.60230E-01 3879 0.112E+00 0.747E+01
DAV: 25 0.974551169379E+03 0.18772E+01 -0.18701E-01 4158 0.708E-01 0.745E+01
DAV: 26 0.987149313812E+03 0.12598E+02 -0.39915E+00 4266 0.325E+00 0.681E+01
DAV: 27 0.991278889116E+03 0.41296E+01 -0.48767E+00 4149 0.296E+00 0.587E+01
DAV: 28 0.989842330267E+03 -0.14366E+01 -0.18736E+00 4014 0.152E+00 0.574E+01
DAV: 29 0.988790510957E+03 -0.10518E+01 -0.39779E-01 4248 0.938E-01 0.583E+01
DAV: 30 0.988845783099E+03 0.55272E-01 -0.88377E-02 4140 0.311E-01 0.582E+01
DAV: 31 0.987804383122E+03 -0.10414E+01 -0.90839E-01 4185 0.105E+00 0.575E+01
-----------------------------------------------------------------------------
| |
| 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 EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> 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-task47772"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************