Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
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 H
POSCAR found : 3 types and 35 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 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.183856151686E+04 0.18386E+04 -0.38780E+04 1440 0.924E+02
DAV: 2 0.106294209880E+04 -0.77562E+03 -0.75067E+03 2112 0.198E+02
DAV: 3 0.818747688890E+03 -0.24419E+03 -0.23911E+03 2152 0.975E+01
DAV: 4 0.768849599042E+03 -0.49898E+02 -0.49107E+02 1640 0.511E+01
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 5 0.758995289311E+03 -0.98543E+01 -0.97071E+01 1584 0.247E+01 0.289E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 6 0.930492295910E+03 0.17150E+03 -0.48956E+02 1872 0.528E+01 0.597E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 7 0.922389838697E+03 -0.81025E+01 -0.15849E+02 1696 0.349E+01 0.542E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 8 0.921940375347E+03 -0.44946E+00 -0.14870E+02 1952 0.380E+01 0.586E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 9 0.938789481262E+03 0.16849E+02 -0.53133E+01 1776 0.167E+01 0.407E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 10 0.937610997406E+03 -0.11785E+01 -0.10438E+01 1760 0.719E+00 0.375E+02
DAV: 11 0.941139839428E+03 0.35288E+01 -0.91711E+00 2080 0.690E+00 0.302E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 12 0.940852775403E+03 -0.28706E+00 -0.29858E+00 1760 0.349E+00 0.336E+02
DAV: 13 0.940671474687E+03 -0.18130E+00 -0.29665E+00 1992 0.283E+00 0.344E+02
DAV: 14 0.930002440426E+03 -0.10669E+02 -0.52279E+01 2016 0.105E+01 0.468E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.938561897714E+03 0.85595E+01 -0.34549E+01 1960 0.110E+01 0.536E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 16 0.937159065952E+03 -0.14028E+01 -0.11615E+01 1776 0.615E+00 0.628E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 17 0.937325305920E+03 0.16624E+00 -0.12826E+00 1768 0.249E+00 0.656E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 18 0.937437571584E+03 0.11227E+00 -0.22130E-01 1928 0.108E+00 0.646E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 19 0.936933603049E+03 -0.50397E+00 -0.51352E-01 1848 0.112E+00 0.681E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 20 0.935828152490E+03 -0.11055E+01 -0.15114E+00 1896 0.137E+00 0.683E+02
DAV: 21 0.933172708819E+03 -0.26554E+01 -0.93198E+00 1752 0.445E+00 0.802E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 22 0.932645186429E+03 -0.52752E+00 -0.21027E+01 1752 0.861E+00 0.992E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 23 0.933616860469E+03 0.97167E+00 -0.53967E+00 1840 0.498E+00 0.106E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 24 0.934523224558E+03 0.90636E+00 -0.22744E+00 1920 0.310E+00 0.111E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 25 0.934460082219E+03 -0.63142E-01 -0.37440E-01 2016 0.137E+00 0.111E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 26 0.934244449652E+03 -0.21563E+00 -0.13026E-01 1968 0.728E-01 0.113E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 27 0.934649674085E+03 0.40522E+00 -0.26430E-01 1768 0.935E-01 0.111E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 28 0.934993876672E+03 0.34420E+00 -0.16750E-01 1712 0.867E-01 0.110E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 29 0.936302758238E+03 0.13089E+01 -0.16761E+00 1768 0.285E+00 0.103E+03
DAV: 30 0.936505520757E+03 0.20276E+00 -0.27925E-01 1896 0.114E+00 0.103E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 31 0.940861633036E+03 0.43561E+01 -0.78556E+00 1648 0.468E+00 0.102E+03
DAV: 32 0.942074360478E+03 0.12127E+01 -0.62098E+00 1696 0.461E+00 0.106E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 33 -0.191168462107E+05 -0.20059E+05 -0.18940E+05 1912 0.960E+02 0.104E+04
-----------------------------------------------------------------------------
| |
| 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 = 16 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task15064"
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
*****************************