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 0 (rank 0, local rank 0, 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 0.182168170881E+04 0.18217E+04 -0.39160E+04 1408 0.924E+02
DAV: 2 0.106373707805E+04 -0.75794E+03 -0.72403E+03 2024 0.196E+02
DAV: 3 0.843178674124E+03 -0.22056E+03 -0.21400E+03 2504 0.873E+01
DAV: 4 0.819416937281E+03 -0.23762E+02 -0.23496E+02 2016 0.333E+01
DAV: 5 0.818553252022E+03 -0.86369E+00 -0.86027E+00 2120 0.737E+00 0.152E+03
DAV: 6 0.906114771632E+03 0.87562E+02 -0.14195E+03 2416 0.672E+01 0.467E+02
DAV: 7 0.950269406828E+03 0.44155E+02 -0.47330E+02 2184 0.346E+01 0.286E+02
DAV: 8 0.894787069646E+03 -0.55482E+02 -0.10670E+03 2360 0.475E+01 0.198E+02
DAV: 9 0.921072894092E+03 0.26286E+02 -0.20183E+02 1888 0.284E+01 0.236E+02
DAV: 10 0.921919769654E+03 0.84688E+00 -0.18195E+01 2304 0.904E+00 0.308E+02
DAV: 11 0.972626173762E+03 0.50706E+02 -0.13629E+02 2200 0.175E+01 0.287E+02
DAV: 12 0.971262574263E+03 -0.13636E+01 -0.77917E+01 1992 0.127E+01 0.293E+02
DAV: 13 0.971900203146E+03 0.63763E+00 -0.32995E+01 2160 0.763E+00 0.294E+02
DAV: 14 0.968747895819E+03 -0.31523E+01 -0.93260E+00 2008 0.453E+00 0.296E+02
DAV: 15 0.969074655581E+03 0.32676E+00 -0.96121E-01 2064 0.163E+00 0.291E+02
DAV: 16 0.974355380244E+03 0.52807E+01 -0.17466E+01 2080 0.381E+00 0.280E+02
DAV: 17 0.974875955229E+03 0.52057E+00 -0.36024E+01 2216 0.747E+00 0.295E+02
DAV: 18 0.967949127816E+03 -0.69268E+01 -0.38703E+01 2128 0.736E+00 0.288E+02
DAV: 19 0.963087228420E+03 -0.48619E+01 -0.47934E+01 2104 0.132E+01 0.306E+02
DAV: 20 0.962288000886E+03 -0.79923E+00 -0.31304E+01 1984 0.952E+00 0.360E+02
DAV: 21 0.960373925849E+03 -0.19141E+01 -0.41527E+00 2304 0.357E+00 0.379E+02
DAV: 22 0.957388831197E+03 -0.29851E+01 -0.17018E+00 1944 0.239E+00 0.363E+02
DAV: 23 0.957431161017E+03 0.42330E-01 -0.52193E-01 2064 0.129E+00 0.350E+02
DAV: 24 0.956162951163E+03 -0.12682E+01 -0.13146E+00 2168 0.156E+00 0.341E+02
DAV: 25 0.951149464737E+03 -0.50135E+01 -0.54955E+00 1936 0.322E+00 0.357E+02
DAV: 26 0.952084997022E+03 0.93553E+00 -0.10286E+00 1768 0.184E+00 0.358E+02
DAV: 27 0.952003221794E+03 -0.81775E-01 -0.86199E-02 1920 0.634E-01 0.356E+02
DAV: 28 0.954599102188E+03 0.25959E+01 -0.46535E-01 1792 0.157E+00 0.349E+02
DAV: 29 0.956066018840E+03 0.14669E+01 -0.18423E+00 1672 0.160E+00 0.343E+02
DAV: 30 0.956297133613E+03 0.23111E+00 -0.75887E+00 1472 0.432E+00 0.323E+02
DAV: 31 0.955391012401E+03 -0.90612E+00 -0.18356E+00 1976 0.274E+00 0.303E+02
DAV: 32 0.958217853388E+03 0.28268E+01 -0.53291E+00 1536 0.442E+00 0.303E+02
DAV: 33 0.957125349530E+03 -0.10925E+01 -0.11999E+00 1464 0.222E+00 0.316E+02
DAV: 34 0.954283898173E+03 -0.28415E+01 -0.84321E+00 1416 0.591E+00 0.310E+02
DAV: 35 0.954697263570E+03 0.41337E+00 -0.15707E+00 2160 0.240E+00 0.311E+02
DAV: 36 0.953790600768E+03 -0.90666E+00 -0.44155E-01 1792 0.123E+00 0.314E+02
DAV: 37 0.952056912993E+03 -0.17337E+01 -0.69628E+00 1520 0.355E+00 0.309E+02
DAV: 38 0.952296030955E+03 0.23912E+00 -0.76764E-01 1728 0.170E+00 0.306E+02
DAV: 39 0.953487224317E+03 0.11912E+01 -0.15242E+00 1512 0.218E+00 0.306E+02
DAV: 40 0.956601060587E+03 0.31138E+01 -0.78328E+00 1480 0.459E+00 0.308E+02
DAV: 41 0.965099001873E+03 0.84979E+01 -0.42789E+01 1648 0.115E+01 0.291E+02
DAV: 42 0.970157931882E+03 0.50589E+01 -0.97787E+00 1992 0.543E+00 0.282E+02
DAV: 43 0.967725131430E+03 -0.24328E+01 -0.10978E+00 1888 0.218E+00 0.278E+02
DAV: 44 0.961649584089E+03 -0.60755E+01 -0.19780E+00 1600 0.270E+00 0.276E+02
DAV: 45 0.951386760910E+03 -0.10263E+02 -0.69447E+00 1728 0.442E+00 0.274E+02
DAV: 46 0.950243809970E+03 -0.11430E+01 -0.21088E+00 1880 0.300E+00 0.276E+02
DAV: 47 0.950388705091E+03 0.14490E+00 -0.25794E-01 1800 0.114E+00 0.277E+02
DAV: 48 0.948272461241E+03 -0.21162E+01 -0.15416E+00 1552 0.219E+00 0.277E+02
DAV: 49 0.948144904401E+03 -0.12756E+00 -0.19749E+00 1704 0.277E+00 0.276E+02
DAV: 50 0.947585170188E+03 -0.55973E+00 -0.23357E+00 1448 0.298E+00 0.276E+02
DAV: 51 0.958902122076E+03 0.11317E+02 -0.16720E+02 1608 0.231E+01 0.273E+02
DAV: 52 0.100642068046E+04 0.47519E+02 -0.82794E+01 1656 0.190E+01 0.286E+02
DAV: 53 0.101582819777E+04 0.94075E+01 -0.19651E+01 1872 0.832E+00 0.307E+02
DAV: 54 0.101622155926E+04 0.39336E+00 -0.18828E+00 2296 0.306E+00 0.312E+02
DAV: 55 0.101340996603E+04 -0.28116E+01 -0.80174E+00 1608 0.479E+00 0.310E+02
DAV: 56 -0.110992345714E+05 -0.12113E+05 -0.10201E+05 2184 0.276E+02 0.890E+03
DAV: 57 0.120585672873E+04 0.12305E+05 -0.48007E+03 1848 0.812E+01 0.333E+02
DAV: 58 0.136783160380E+04 0.16197E+03 -0.11015E+03 2248 0.746E+01 0.117E+03
DAV: 59 0.137445675481E+04 0.66252E+01 -0.23289E+02 2080 0.354E+01 0.105E+03
DAV: 60 0.134640340229E+04 -0.28053E+02 -0.48542E+01 2216 0.152E+01 0.148E+03
-----------------------------------------------------------------------------
| |
| 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 = 12 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-task14712"
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
*****************************