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
Using device 0 (rank 0, local rank 0, 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 0.119841139646E+04 0.11984E+04 -0.38718E+04 1408 0.923E+02
DAV: 2 0.521292467019E+03 -0.67712E+03 -0.65052E+03 1936 0.186E+02
DAV: 3 0.390435413223E+03 -0.13086E+03 -0.12227E+03 2328 0.681E+01
DAV: 4 0.373189840754E+03 -0.17246E+02 -0.16822E+02 2176 0.265E+01
DAV: 5 0.372518715957E+03 -0.67112E+00 -0.66539E+00 1960 0.581E+00 0.114E+03
DAV: 6 0.378771524121E+03 0.62528E+01 -0.87171E+02 2224 0.701E+01 0.308E+02
DAV: 7 0.408889216097E+03 0.30118E+02 -0.43402E+02 2128 0.421E+01 0.283E+02
DAV: 8 0.418581666315E+03 0.96925E+01 -0.12396E+02 1912 0.244E+01 0.379E+02
DAV: 9 0.416237327389E+03 -0.23443E+01 -0.15200E+01 2256 0.828E+00 0.414E+02
DAV: 10 0.423241576227E+03 0.70042E+01 -0.35430E+00 1824 0.487E+00 0.353E+02
DAV: 11 0.436222934340E+03 0.12981E+02 -0.10987E+02 2080 0.266E+01 0.146E+02
DAV: 12 0.439814264210E+03 0.35913E+01 -0.26108E+01 1824 0.107E+01 0.244E+02
DAV: 13 0.433936305959E+03 -0.58780E+01 -0.33834E+01 2264 0.124E+01 0.125E+02
DAV: 14 0.440093674914E+03 0.61574E+01 -0.26131E+01 1800 0.695E+00 0.931E+01
DAV: 15 0.440796461979E+03 0.70279E+00 -0.12309E+00 1984 0.224E+00 0.914E+01
DAV: 16 0.440889381464E+03 0.92919E-01 -0.12078E-01 2128 0.750E-01 0.890E+01
DAV: 17 0.440984111211E+03 0.94730E-01 -0.63202E-01 1712 0.844E-01 0.850E+01
DAV: 18 0.450026107192E+03 0.90420E+01 -0.12078E+02 1496 0.112E+01 0.937E+01
DAV: 19 0.442757949810E+03 -0.72682E+01 -0.66081E+00 1616 0.385E+00 0.110E+02
DAV: 20 0.441628430747E+03 -0.11295E+01 -0.16399E+00 1704 0.182E+00 0.121E+02
DAV: 21 0.441523941169E+03 -0.10449E+00 -0.90267E+00 1568 0.440E+00 0.123E+02
DAV: 22 0.443506534434E+03 0.19826E+01 -0.29353E+00 1640 0.297E+00 0.119E+02
DAV: 23 0.442512552227E+03 -0.99398E+00 -0.25888E+00 1480 0.256E+00 0.122E+02
DAV: 24 0.447267772006E+03 0.47552E+01 -0.43054E+01 1472 0.795E+00 0.111E+02
DAV: 25 0.446638616665E+03 -0.62916E+00 -0.21153E+00 1584 0.190E+00 0.105E+02
DAV: 26 0.456903405073E+03 0.10265E+02 -0.19330E+01 1472 0.680E+00 0.936E+01
DAV: 27 0.458162943097E+03 0.12595E+01 -0.13844E+00 2104 0.193E+00 0.830E+01
DAV: 28 0.458080583188E+03 -0.82360E-01 -0.53243E-02 2096 0.447E-01 0.820E+01
DAV: 29 0.458070115603E+03 -0.10468E-01 -0.40334E-03 2392 0.106E-01 0.815E+01
DAV: 30 0.457251480035E+03 -0.81864E+00 -0.91275E-01 1520 0.148E+00 0.823E+01
DAV: 31 0.454006269690E+03 -0.32452E+01 -0.43856E+00 1488 0.313E+00 0.855E+01
DAV: 32 0.459628851696E+03 0.56226E+01 -0.24412E+01 1472 0.672E+00 0.102E+02
DAV: 33 0.459548831384E+03 -0.80020E-01 -0.10250E+00 1936 0.174E+00 0.100E+02
DAV: 34 0.460337008548E+03 0.78818E+00 -0.80211E-01 1576 0.192E+00 0.993E+01
DAV: 35 0.460408953769E+03 0.71945E-01 -0.55357E-02 2064 0.570E-01 0.974E+01
DAV: 36 0.462580568796E+03 0.21716E+01 -0.98861E-01 1536 0.207E+00 0.964E+01
DAV: 37 0.470686438548E+03 0.81059E+01 -0.52651E+00 1536 0.467E+00 0.861E+01
DAV: 38 0.476288842302E+03 0.56024E+01 -0.28110E+00 1808 0.369E+00 0.750E+01
DAV: 39 0.472927535788E+03 -0.33613E+01 -0.46266E+00 1560 0.453E+00 0.634E+01
DAV: 40 0.470195932748E+03 -0.27316E+01 -0.31159E+00 1760 0.296E+00 0.577E+01
-----------------------------------------------------------------------------
| |
| 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-task14177"
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
*****************************