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 0.134044706639E+04 0.13404E+04 -0.39428E+04 1432 0.924E+02
DAV: 2 0.599154396264E+03 -0.74129E+03 -0.70557E+03 2000 0.190E+02
DAV: 3 0.388189501149E+03 -0.21096E+03 -0.20575E+03 2656 0.847E+01
DAV: 4 0.366756359463E+03 -0.21433E+02 -0.20624E+02 2248 0.275E+01
DAV: 5 0.365471121046E+03 -0.12852E+01 -0.12198E+01 2304 0.676E+00 0.224E+03
DAV: 6 0.427576611595E+03 0.62105E+02 -0.20142E+03 2448 0.933E+01 0.500E+02
DAV: 7 0.489480937461E+03 0.61904E+02 -0.99383E+02 2416 0.624E+01 0.258E+02
DAV: 8 0.508708372385E+03 0.19227E+02 -0.32508E+02 2128 0.381E+01 0.379E+02
DAV: 9 0.496462184493E+03 -0.12246E+02 -0.31004E+01 2176 0.118E+01 0.472E+02
DAV: 10 0.518451468043E+03 0.21989E+02 -0.10493E+02 2096 0.147E+01 0.406E+02
DAV: 11 0.514869309699E+03 -0.35822E+01 -0.56592E+01 2104 0.132E+01 0.409E+02
DAV: 12 0.505692327846E+03 -0.91770E+01 -0.60505E+01 2160 0.131E+01 0.554E+02
DAV: 13 0.436753511282E+03 -0.68939E+02 -0.17099E+02 1904 0.311E+01 0.128E+03
DAV: 14 0.465455049532E+03 0.28702E+02 -0.93153E+01 1768 0.231E+01 0.717E+02
DAV: 15 0.409824287332E+03 -0.55631E+02 -0.67338E+01 1976 0.167E+01 0.689E+02
DAV: 16 0.405566975574E+03 -0.42573E+01 -0.11304E+01 1760 0.659E+00 0.714E+02
DAV: 17 0.403942654028E+03 -0.16243E+01 -0.11785E+01 1944 0.644E+00 0.741E+02
DAV: 18 0.483447468806E+03 0.79505E+02 -0.16081E+02 1760 0.240E+01 0.590E+02
DAV: 19 0.561905676195E+03 0.78458E+02 -0.55229E+02 2384 0.363E+01 0.221E+02
DAV: 20 0.490941406519E+03 -0.70964E+02 -0.25003E+02 2160 0.355E+01 0.492E+02
DAV: 21 0.473054674741E+03 -0.17887E+02 -0.61811E+01 2048 0.165E+01 0.583E+02
DAV: 22 0.463465955780E+03 -0.95887E+01 -0.15962E+01 2088 0.750E+00 0.622E+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-task14702"
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
*****************************