Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
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 TiN H SiO C
POSCAR found : 6 types and 154 ions
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 CUFFT plans with grid size 140 x 48 x 48...
creating 32 CUFFT plans with grid size 140 x 48 x 48...
creating 32 CUFFT plans with grid size 140 x 48 x 48...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.236815678496E+04 -0.23682E+04 -0.70142E+05 2460 0.153E+03
RMM: 2 0.615185642185E+04 0.85200E+04 -0.14594E+05 2460 0.455E+02
RMM: 3 0.612935211766E+04 -0.22504E+02 -0.32339E+04 2460 0.265E+02
RMM: 4 0.523950995200E+04 -0.88984E+03 -0.10746E+04 2460 0.196E+02
RMM: 5 0.393754816652E+04 -0.13020E+04 -0.14417E+04 2460 0.174E+02
RMM: 6 0.384698310432E+04 -0.90565E+02 -0.28295E+04 2460 0.232E+02
RMM: 7 0.335734146988E+04 -0.48964E+03 -0.19065E+04 2460 0.188E+02
RMM: 8 0.263009910937E+04 -0.72724E+03 -0.25056E+04 2460 0.205E+02
RMM: 9 0.396929804631E+04 0.13392E+04 -0.12682E+04 9481 0.217E+02
RMM: 10 0.362867113337E+04 -0.34063E+03 -0.21502E+03 9669 0.917E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 11 0.358165081012E+04 -0.47020E+02 -0.86937E+02 9778 0.526E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 12 0.352858953059E+04 -0.53061E+02 -0.47810E+02 9811 0.389E+01 0.127E+03
RMM: 13 0.294337847586E+04 -0.58521E+03 -0.55542E+03 9660 0.192E+02 0.407E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
RMM: 14 0.397787153963E+04 0.10345E+04 -0.30666E+03 9468 0.116E+02 0.402E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
RMM: 15 0.450629945557E+04 0.52843E+03 -0.15398E+03 9211 0.718E+01 0.166E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 16 0.429886258478E+04 -0.20744E+03 -0.11981E+03 9321 0.563E+01 0.138E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 17 0.418658617206E+04 -0.11228E+03 -0.93245E+02 9284 0.467E+01 0.148E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 18 0.441511635242E+04 0.22853E+03 -0.44412E+02 9255 0.357E+01 0.118E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
RMM: 19 0.443542432425E+04 0.20308E+02 -0.43773E+02 9617 0.315E+01 0.109E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
-----------------------------------------------------------------------------
| |
| 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 ### ### ### |
| |
| LAPACK: Routine ZPOTRF failed! 615 4 1 |
| |
| ----> 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-task09310"
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
*****************************