Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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
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 0.218868792435E+04 0.21887E+04 -0.99105E+04 3726 0.851E+02
DAV: 2 0.418563421855E+03 -0.17701E+04 -0.16789E+04 4770 0.207E+02
DAV: 3 0.128365417353E+03 -0.29020E+03 -0.27813E+03 4572 0.837E+01
DAV: 4 0.116439815292E+03 -0.11926E+02 -0.11864E+02 4509 0.181E+01
DAV: 5 0.116133511521E+03 -0.30630E+00 -0.30604E+00 4896 0.275E+00 0.146E+03
DAV: 6 0.261652560140E+03 0.14552E+03 -0.32447E+02 4365 0.420E+01 0.462E+02
DAV: 7 0.819939786485E+02 -0.17966E+03 -0.59491E+02 4662 0.543E+01 0.701E+02
DAV: 8 -0.103306059564E+04 -0.11151E+04 -0.12164E+04 5427 0.643E+01 0.550E+02
DAV: 9 0.242330585052E+03 0.12754E+04 -0.34519E+03 4797 0.609E+01 0.284E+02
DAV: 10 0.225731383517E+03 -0.16599E+02 -0.16605E+02 4743 0.174E+01 0.183E+02
DAV: 11 0.215562512406E+03 -0.10169E+02 -0.68109E+01 5031 0.265E+01 0.184E+02
DAV: 12 0.233022337111E+03 0.17460E+02 -0.81465E+01 4248 0.190E+01 0.119E+02
DAV: 13 0.229818717949E+03 -0.32036E+01 -0.20481E+01 4329 0.881E+00 0.137E+02
DAV: 14 0.217530325227E+03 -0.12288E+02 -0.18301E+02 4320 0.751E+00 0.785E+01
DAV: 15 0.211514096246E+03 -0.60162E+01 -0.10308E+01 4401 0.565E+00 0.947E+01
DAV: 16 0.202328808921E+03 -0.91853E+01 -0.57462E+00 4419 0.570E+00 0.104E+02
DAV: 17 0.198233141061E+03 -0.40957E+01 -0.38042E+00 4302 0.374E+00 0.972E+01
DAV: 18 0.193337861845E+03 -0.48953E+01 -0.51209E+00 4302 0.444E+00 0.116E+02
DAV: 19 0.190647265107E+03 -0.26906E+01 -0.77403E-01 4482 0.167E+00 0.125E+02
DAV: 20 0.190029456607E+03 -0.61781E+00 -0.30981E-01 4545 0.127E+00 0.137E+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-task47739"
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
*****************************