Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
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 C SiH O
POSCAR found : 4 types and 27 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 50 x 50 x 80...
creating 32 CUFFT plans with grid size 50 x 50 x 80...
creating 32 CUFFT plans with grid size 50 x 50 x 80...
creating 32 CUFFT plans with grid size 50 x 50 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.768616008033E+03 0.76862E+03 -0.13670E+04 720 0.672E+02
DAV: 2 0.392815536665E+03 -0.37580E+03 -0.36522E+03 1288 0.160E+02
DAV: 3 0.282844047562E+03 -0.10997E+03 -0.10716E+03 936 0.979E+01
DAV: 4 0.275415630748E+03 -0.74284E+01 -0.72743E+01 892 0.285E+01
DAV: 5 0.275087245032E+03 -0.32839E+00 -0.32467E+00 1168 0.503E+00 0.286E+03
DAV: 6 0.314654059395E+03 0.39567E+02 -0.16005E+02 956 0.434E+01 0.832E+02
DAV: 7 0.223507151618E+03 -0.91147E+02 -0.13578E+03 1024 0.811E+01 0.104E+02
DAV: 8 0.330622560417E+03 0.10712E+03 -0.14747E+02 880 0.415E+01 0.194E+02
DAV: 9 0.319589962910E+03 -0.11033E+02 -0.26287E+02 1112 0.319E+01 0.777E+01
DAV: 10 0.336186869159E+03 0.16597E+02 -0.19906E+02 968 0.317E+01 0.263E+02
DAV: 11 0.330451971022E+03 -0.57349E+01 -0.20871E+01 988 0.127E+01 0.292E+02
DAV: 12 0.328114125425E+03 -0.23378E+01 -0.65155E+00 1096 0.615E+00 0.287E+02
DAV: 13 0.330560256837E+03 0.24461E+01 -0.14511E+01 884 0.725E+00 0.237E+02
DAV: 14 0.341184453358E+03 0.10624E+02 -0.10990E+02 808 0.249E+01 0.173E+02
DAV: 15 0.353072160432E+03 0.11888E+02 -0.81552E+01 804 0.169E+01 0.111E+02
DAV: 16 0.355952245136E+03 0.28801E+01 -0.14341E+01 788 0.134E+01 0.685E+01
DAV: 17 0.358194488881E+03 0.22422E+01 -0.63407E+00 864 0.589E+00 0.628E+01
DAV: 18 0.355031882682E+03 -0.31626E+01 -0.63914E+00 840 0.765E+00 0.483E+01
DAV: 19 0.358858410839E+03 0.38265E+01 -0.13040E+01 860 0.791E+00 0.408E+01
DAV: 20 0.351555161817E+03 -0.73032E+01 -0.14242E+01 868 0.896E+00 0.495E+01
DAV: 21 0.381835798977E+03 0.30281E+02 -0.76742E+03 744 0.861E+02 0.357E+02
DAV: 22 0.358796989299E+03 -0.23039E+02 -0.63250E+01 724 0.249E+01 0.481E+01
DAV: 23 0.358076022736E+03 -0.72097E+00 -0.70113E+00 864 0.914E+00 0.405E+01
DAV: 24 0.357715821288E+03 -0.36020E+00 -0.58838E-01 848 0.236E+00 0.426E+01
DAV: 25 0.357838098039E+03 0.12228E+00 -0.48357E-02 904 0.766E-01 0.429E+01
DAV: 26 0.357927219940E+03 0.89122E-01 -0.29226E-02 816 0.599E-01 0.429E+01
DAV: 27 0.358201990923E+03 0.27477E+00 -0.31930E-01 800 0.975E-01 0.401E+01
DAV: 28 0.357680032650E+03 -0.52196E+00 -0.61704E-01 736 0.122E+00 0.397E+01
DAV: 29 0.358399606153E+03 0.71957E+00 -0.47421E+01 708 0.749E+01 0.455E+01
DAV: 30 0.357917044481E+03 -0.48256E+00 -0.30238E+00 708 0.680E+00 0.398E+01
DAV: 31 0.357384625492E+03 -0.53242E+00 -0.22440E+03 736 0.261E+03 0.799E+01
DAV: 32 0.357078245202E+03 -0.30638E+00 -0.18111E+01 720 0.167E+01 0.391E+01
DAV: 33 -0.166137686287E+04 -0.20185E+04 -0.19626E+04 1056 0.925E+01 0.148E+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 = 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/172.16.0.39-32000-task352269"
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
*****************************