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 0.192459394447E+04 0.19246E+04 -0.38447E+04 1408 0.925E+02
DAV: 2 0.114460950371E+04 -0.77998E+03 -0.75396E+03 2160 0.198E+02
DAV: 3 0.889223544716E+03 -0.25539E+03 -0.24820E+03 2192 0.981E+01
DAV: 4 0.822942625783E+03 -0.66281E+02 -0.65005E+02 1680 0.633E+01
DAV: 5 0.803294186228E+03 -0.19648E+02 -0.18951E+02 1656 0.363E+01 0.451E+03
DAV: 6 0.950550679833E+03 0.14726E+03 -0.95962E+02 1920 0.744E+01 0.649E+02
DAV: 7 0.927570205527E+03 -0.22980E+02 -0.46917E+02 1784 0.763E+01 0.901E+02
DAV: 8 0.100891819171E+04 0.81348E+02 -0.23714E+02 1688 0.508E+01 0.322E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 9 0.100616678054E+04 -0.27514E+01 -0.70416E+01 1824 0.189E+01 0.306E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 10 0.992249261387E+03 -0.13918E+02 -0.40953E+01 1864 0.158E+01 0.150E+02
DAV: 11 0.993010478516E+03 0.76122E+00 -0.61044E+01 1832 0.171E+01 0.127E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 12 0.100301928359E+04 0.10009E+02 -0.60035E+01 1592 0.185E+01 0.223E+02
DAV: 13 0.999869607423E+03 -0.31497E+01 -0.28040E+01 1776 0.106E+01 0.925E+01
DAV: 14 0.100574712155E+04 0.58775E+01 -0.30788E+01 1888 0.182E+01 0.751E+01
DAV: 15 0.100649940842E+04 0.75229E+00 -0.25478E+01 1632 0.899E+00 0.147E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 16 0.100300001182E+04 -0.34994E+01 -0.15990E+01 1952 0.872E+00 0.118E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 17 0.100470603230E+04 0.17060E+01 -0.27018E+00 1792 0.350E+00 0.981E+01
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 0.100459796348E+04 -0.10807E+00 -0.11547E+00 1936 0.182E+00 0.151E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 19 0.100632190659E+04 0.17239E+01 -0.17145E+00 1800 0.246E+00 0.764E+01
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 20 0.100560630544E+04 -0.71560E+00 -0.62765E-01 1688 0.134E+00 0.600E+01
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: 21 0.100629100154E+04 0.68470E+00 -0.98025E-01 1912 0.134E+00 0.660E+01
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 0.100604249493E+04 -0.24851E+00 -0.96939E-01 1920 0.139E+00 0.830E+01
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 0.100608460651E+04 0.42112E-01 -0.12716E-01 1712 0.726E-01 0.881E+01
DAV: 24 0.100695586751E+04 0.87126E+00 -0.67568E+00 1536 0.374E+00 0.143E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 25 0.100653167838E+04 -0.42419E+00 -0.18218E+00 1800 0.214E+00 0.183E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 26 0.100700988105E+04 0.47820E+00 -0.54936E-01 1736 0.148E+00 0.163E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 27 0.100703901242E+04 0.29131E-01 -0.98233E-02 1784 0.678E-01 0.147E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 28 0.100712680774E+04 0.87795E-01 -0.39138E-02 1928 0.416E-01 0.130E+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: 29 0.100711006789E+04 -0.16740E-01 -0.18892E-02 1784 0.313E-01 0.129E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
-----------------------------------------------------------------------------
| |
| 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 = 11 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-task14918"
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
*****************************