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
Using device 2 (rank 2, local rank 2, 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 0.182124540135E+04 0.18212E+04 -0.38789E+04 1440 0.924E+02
DAV: 2 0.103457187644E+04 -0.78667E+03 -0.76144E+03 2168 0.198E+02
DAV: 3 0.793912724126E+03 -0.24066E+03 -0.23568E+03 2200 0.969E+01
DAV: 4 0.750772613334E+03 -0.43140E+02 -0.42566E+02 1624 0.479E+01
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 5 0.742325320795E+03 -0.84473E+01 -0.83350E+01 1592 0.233E+01 0.282E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 6 0.914275498052E+03 0.17195E+03 -0.49397E+02 1816 0.527E+01 0.589E+02
DAV: 7 0.909178195206E+03 -0.50973E+01 -0.13656E+02 1760 0.338E+01 0.439E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 8 0.897909574373E+03 -0.11269E+02 -0.16519E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.920987080380E+03 0.23078E+02 -0.52719E+01 1736 0.174E+01 0.384E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 10 0.919597710236E+03 -0.13894E+01 -0.12552E+01 1824 0.755E+00 0.360E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 11 0.923165587787E+03 0.35679E+01 -0.30978E+01 2152 0.102E+01 0.270E+02
DAV: 12 0.923359512928E+03 0.19393E+00 -0.14919E+01 1928 0.603E+00 0.377E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 13 0.920491154877E+03 -0.28684E+01 -0.10879E+01 2048 0.466E+00 0.356E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 14 0.920939175334E+03 0.44802E+00 -0.91859E-01 1704 0.201E+00 0.356E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.917478369251E+03 -0.34608E+01 -0.91045E+00 1944 0.348E+00 0.346E+02
DAV: 16 0.916020187450E+03 -0.14582E+01 -0.12513E+01 1968 0.525E+00 0.323E+02
DAV: 17 0.920696195554E+03 0.46760E+01 -0.37150E+01 1968 0.935E+00 0.399E+02
DAV: 18 0.925332267705E+03 0.46361E+01 -0.28028E+01 1528 0.914E+00 0.422E+02
DAV: 19 0.933738015896E+03 0.84057E+01 -0.18746E+01 1624 0.930E+00 0.436E+02
DAV: 20 0.933459154492E+03 -0.27886E+00 -0.19239E+00 2144 0.244E+00 0.433E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 21 0.938269151079E+03 0.48100E+01 -0.43476E+00 1784 0.462E+00 0.438E+02
DAV: 22 0.939030467655E+03 0.76132E+00 -0.14002E+00 1960 0.160E+00 0.439E+02
DAV: 23 0.940861647549E+03 0.18312E+01 -0.34369E-01 1856 0.111E+00 0.432E+02
DAV: 24 0.942883858059E+03 0.20222E+01 -0.13326E+00 1544 0.219E+00 0.425E+02
DAV: 25 0.942685690607E+03 -0.19817E+00 -0.20345E+00 1680 0.266E+00 0.425E+02
DAV: 26 0.943086535210E+03 0.40084E+00 -0.87514E-01 1560 0.158E+00 0.428E+02
DAV: 27 0.945654906759E+03 0.25684E+01 -0.10362E+01 1464 0.548E+00 0.446E+02
DAV: 28 0.944960296214E+03 -0.69461E+00 -0.40229E-01 1816 0.139E+00 0.443E+02
DAV: 29 0.945211293969E+03 0.25100E+00 -0.84224E-01 1888 0.166E+00 0.446E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 30 0.945179022278E+03 -0.32272E-01 -0.74006E-02 2080 0.551E-01 0.448E+02
DAV: 31 0.945822017954E+03 0.64300E+00 -0.22306E-01 1744 0.922E-01 0.448E+02
DAV: 32 0.945825067380E+03 0.30494E-02 -0.33960E+00 1776 0.289E+00 0.443E+02
DAV: 33 0.944162638711E+03 -0.16624E+01 -0.15899E+00 1576 0.247E+00 0.428E+02
DAV: 34 0.947113162490E+03 0.29505E+01 -0.23811E+00 1728 0.354E+00 0.426E+02
DAV: 35 0.951168807718E+03 0.40556E+01 -0.24051E+00 2152 0.333E+00 0.422E+02
DAV: 36 0.944520046385E+03 -0.66488E+01 -0.38523E+00 1624 0.495E+00 0.370E+02
DAV: 37 0.941595630806E+03 -0.29244E+01 -0.21142E+00 1824 0.331E+00 0.350E+02
DAV: 38 0.940603317934E+03 -0.99231E+00 -0.17281E+00 1600 0.270E+00 0.350E+02
DAV: 39 0.937406481789E+03 -0.31968E+01 -0.23274E+00 1736 0.343E+00 0.348E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 40 0.936576330474E+03 -0.83015E+00 -0.11532E+00 1888 0.240E+00 0.349E+02
DAV: 41 0.937134862211E+03 0.55853E+00 -0.12701E+00 1864 0.229E+00 0.347E+02
DAV: 42 0.939552743943E+03 0.24179E+01 -0.83813E+00 1792 0.596E+00 0.332E+02
DAV: 43 0.938493652921E+03 -0.10591E+01 -0.33901E+00 1984 0.324E+00 0.329E+02
DAV: 44 0.937908722960E+03 -0.58493E+00 -0.14217E+00 1536 0.250E+00 0.322E+02
DAV: 45 0.936199787943E+03 -0.17089E+01 -0.13358E+00 1800 0.208E+00 0.321E+02
DAV: 46 0.936350534397E+03 0.15075E+00 -0.12727E+00 1816 0.239E+00 0.321E+02
DAV: 47 0.936682797828E+03 0.33226E+00 -0.10760E+00 2056 0.199E+00 0.321E+02
DAV: 48 0.937799826365E+03 0.11170E+01 -0.12033E+00 1848 0.194E+00 0.319E+02
DAV: 49 0.953061662752E+03 0.15262E+02 -0.30038E+01 1480 0.989E+00 0.285E+02
DAV: 50 0.956795033246E+03 0.37334E+01 -0.94928E+00 1824 0.536E+00 0.282E+02
DAV: 51 0.105050546488E+04 0.93710E+02 -0.15747E+02 1752 0.318E+01 0.447E+02
DAV: 52 0.104471997783E+04 -0.57855E+01 -0.32618E+01 1840 0.128E+01 0.447E+02
DAV: 53 0.104611826614E+04 0.13983E+01 -0.31382E+00 2168 0.427E+00 0.444E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 54 0.104396447626E+04 -0.21538E+01 -0.38934E-01 2168 0.149E+00 0.447E+02
DAV: 55 0.104081080214E+04 -0.31537E+01 -0.12463E+00 1568 0.311E+00 0.436E+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 = 7 1 8 |
| |
| ----> 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-task15080"
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
*****************************