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
Using device 1 (rank 1, local rank 1, 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 0.159309229060E+04 0.15931E+04 -0.38701E+04 1408 0.925E+02
DAV: 2 0.895266626933E+03 -0.69783E+03 -0.67417E+03 1864 0.192E+02
DAV: 3 0.685833313945E+03 -0.20943E+03 -0.20286E+03 2048 0.892E+01
DAV: 4 0.619516144818E+03 -0.66317E+02 -0.63930E+02 1736 0.563E+01
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 5 0.601146276727E+03 -0.18370E+02 -0.17787E+02 1648 0.329E+01 0.357E+03
DAV: 6 0.739030797005E+03 0.13788E+03 -0.51657E+02 1544 0.551E+01 0.612E+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
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: 7 0.722281825789E+03 -0.16749E+02 -0.24648E+02 1408 0.453E+01 0.855E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 8 0.723283313201E+03 0.10015E+01 -0.19121E+02 1568 0.467E+01 0.623E+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: 9 0.744233712927E+03 0.20950E+02 -0.69829E+01 1536 0.203E+01 0.546E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 10 0.740796121712E+03 -0.34376E+01 -0.22682E+01 1560 0.115E+01 0.498E+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
DAV: 11 0.739939200339E+03 -0.85692E+00 -0.10112E+01 1792 0.652E+00 0.523E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 12 0.751282187785E+03 0.11343E+02 -0.41062E+01 1672 0.139E+01 0.338E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 13 0.751426959666E+03 0.14477E+00 -0.22218E+01 1640 0.852E+00 0.334E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 14 0.749134484625E+03 -0.22925E+01 -0.12243E+01 1848 0.646E+00 0.202E+02
DAV: 15 0.742521047999E+03 -0.66134E+01 -0.52723E+01 1808 0.148E+01 0.166E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 16 0.752705860301E+03 0.10185E+02 -0.35190E+01 1688 0.139E+01 0.196E+02
DAV: 17 0.744714014281E+03 -0.79918E+01 -0.46103E+01 1728 0.128E+01 0.226E+02
DAV: 18 0.748406559133E+03 0.36925E+01 -0.70069E+01 1712 0.156E+01 0.166E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 19 0.751295133841E+03 0.28886E+01 -0.15746E+01 1808 0.802E+00 0.194E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 20 0.751033066426E+03 -0.26207E+00 -0.22867E+00 1776 0.354E+00 0.220E+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 = 12 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-task14613"
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
*****************************