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
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
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 0.143159810411E+04 0.14316E+04 -0.39387E+04 1448 0.923E+02
DAV: 2 0.695065629972E+03 -0.73653E+03 -0.70703E+03 2104 0.188E+02
DAV: 3 0.524194935376E+03 -0.17087E+03 -0.16521E+03 2432 0.810E+01
DAV: 4 0.511081765004E+03 -0.13113E+02 -0.12776E+02 2096 0.243E+01
DAV: 5 0.510325178170E+03 -0.75659E+00 -0.73897E+00 2288 0.558E+00 0.264E+03
DAV: 6 0.546242197960E+03 0.35917E+02 -0.15075E+03 2128 0.768E+01 0.103E+03
DAV: 7 0.195192523581E+03 -0.35105E+03 -0.58553E+03 2696 0.110E+02 0.111E+03
DAV: 8 0.669979709483E+03 0.47479E+03 -0.23828E+03 2304 0.920E+01 0.900E+02
DAV: 9 0.612892689228E+03 -0.57087E+02 -0.51454E+02 2104 0.428E+01 0.398E+02
DAV: 10 0.618528748150E+03 0.56361E+01 -0.50442E+01 1960 0.133E+01 0.282E+02
DAV: 11 0.619887109212E+03 0.13584E+01 -0.32546E+00 2064 0.394E+00 0.259E+02
DAV: 12 0.628913035501E+03 0.90259E+01 -0.30669E+01 2104 0.997E+00 0.325E+02
DAV: 13 0.626805108449E+03 -0.21079E+01 -0.79245E+01 2192 0.151E+01 0.619E+02
DAV: 14 0.633100872128E+03 0.62958E+01 -0.93731E+01 2080 0.181E+01 0.102E+03
DAV: 15 0.640581829811E+03 0.74810E+01 -0.36702E+01 1840 0.118E+01 0.112E+03
DAV: 16 0.640418437599E+03 -0.16339E+00 -0.72084E+00 1888 0.410E+00 0.116E+03
DAV: 17 0.631625088933E+03 -0.87933E+01 -0.30886E+01 2416 0.893E+00 0.112E+03
DAV: 18 0.633868563725E+03 0.22435E+01 -0.68429E+00 1824 0.366E+00 0.104E+03
DAV: 19 0.628248192708E+03 -0.56204E+01 -0.76481E+00 2120 0.381E+00 0.930E+02
DAV: 20 0.618147764890E+03 -0.10100E+02 -0.92620E+00 2024 0.509E+00 0.689E+02
DAV: 21 0.613181481386E+03 -0.49663E+01 -0.61151E+00 1944 0.433E+00 0.474E+02
DAV: 22 0.617913314570E+03 0.47318E+01 -0.22500E+00 1904 0.275E+00 0.449E+02
DAV: 23 0.631910982800E+03 0.13998E+02 -0.78863E+00 2136 0.452E+00 0.317E+02
DAV: 24 0.636373129027E+03 0.44621E+01 -0.26239E+00 2000 0.301E+00 0.224E+02
DAV: 25 0.637593495392E+03 0.12204E+01 -0.67919E-01 2168 0.164E+00 0.147E+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-task14200"
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
*****************************