Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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
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
-----------------------------------------------------------------------------
| |
| 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
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 54 x 126 x 40...
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...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.286197767867E+04 0.28620E+04 -0.10154E+05 3735 0.851E+02
DAV: 2 0.784268933998E+03 -0.20777E+04 -0.19761E+04 4815 0.228E+02
DAV: 3 0.473206042543E+03 -0.31106E+03 -0.30505E+03 4410 0.919E+01
DAV: 4 0.463415062408E+03 -0.97910E+01 -0.97360E+01 4536 0.176E+01
DAV: 5 0.463152113935E+03 -0.26295E+00 -0.26273E+00 4815 0.269E+00 0.355E+03
DAV: 6 0.654841911148E+03 0.19169E+03 -0.36475E+02 4014 0.442E+01 0.166E+03
DAV: 7 0.481231199476E+03 -0.17361E+03 -0.58115E+02 4671 0.557E+01 0.871E+02
DAV: 8 -0.270307155360E+03 -0.75154E+03 -0.17901E+03 4914 0.172E+02 0.129E+03
DAV: 9 -0.129040352320E+04 -0.10201E+04 -0.16530E+03 5076 0.673E+01 0.111E+03
DAV: 10 0.190543241191E+03 0.14809E+04 -0.10102E+04 6039 0.129E+02 0.784E+02
DAV: 11 -0.104973229770E+03 -0.29552E+03 -0.27236E+03 5274 0.827E+01 0.672E+02
DAV: 12 -0.215808781951E+02 0.83392E+02 -0.31681E+02 4698 0.313E+01 0.628E+02
DAV: 13 0.696986000047E+02 0.91279E+02 -0.14805E+02 4482 0.256E+01 0.552E+02
DAV: 14 0.384601049374E+03 0.31490E+03 -0.24583E+02 4923 0.271E+01 0.484E+02
DAV: 15 0.663322858284E+03 0.27872E+03 -0.35124E+02 5274 0.245E+01 0.302E+02
DAV: 16 0.656394603866E+03 -0.69283E+01 -0.17456E+02 5256 0.179E+01 0.178E+02
DAV: 17 0.638525064114E+03 -0.17870E+02 -0.53038E+01 4599 0.157E+01 0.330E+02
DAV: 18 0.642331137422E+03 0.38061E+01 -0.23828E+01 4473 0.819E+00 0.350E+02
DAV: 19 0.640040977213E+03 -0.22902E+01 -0.18714E+01 4284 0.536E+00 0.360E+02
DAV: 20 0.642425648841E+03 0.23847E+01 -0.91325E+00 4302 0.261E+00 0.355E+02
DAV: 21 0.660250585343E+03 0.17825E+02 -0.91250E+01 3897 0.123E+01 0.218E+02
DAV: 22 0.667271255630E+03 0.70207E+01 -0.34140E+01 4356 0.103E+01 0.276E+02
DAV: 23 0.665847446385E+03 -0.14238E+01 -0.63056E+00 4662 0.426E+00 0.525E+02
DAV: 24 0.654329039629E+03 -0.11518E+02 -0.33548E+00 4167 0.273E+00 0.523E+02
DAV: 25 0.676455132599E+03 0.22126E+02 -0.16753E+01 4203 0.655E+00 0.605E+02
-----------------------------------------------------------------------------
| |
| 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-task47763"
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
*****************************