jmskelton / vasp-gpu-benchmarking Goto Github PK
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A project to benchmark the performance of the GPU-enabled versions of VASP on the University of Bath's HPC cluster.
What version of POTCAR files (Ge,Te) did you use for your GeTe benchmarking?
Thanks,
Ivan
I'm trying to run a small benchmark to test my CUDA VASP build. I copied INCAR
and KPOINTS
from Benchmarks/GeTe/InputFiles/
, and copied Benchmarks/GeTe/InputFiles/POSCAR_GeTe-128.vasp
to POSCAR
. But it seems that POTCAR
was never checked in to the repository:
$ ./vasp
Using device 0 (rank 0, local rank 0, local size 1) : Tesla C2075
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 5 2018 12:49:02) complex
POSCAR found type information on POSCAR Ge Te
POSCAR found : 2 types and 128 ions
At line 386 of file pseudo.f90 (unit = 10)
Fortran runtime error: Cannot open file 'POTCAR': No such file or directory
If the file is still available, may we (the repo users) please have it?
Thanks ๐
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