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JMSkelton / VASP-GPU-Benchmarking

A project to benchmark the performance of the GPU-enabled versions of VASP on the University of Bath's HPC cluster.
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POTCAR #1

Closed tkphd closed 6 years ago

tkphd commented 6 years ago

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 :smile:

JMSkelton commented 6 years ago

Unfortunately, the POTCAR files are part of the VASP code, which means distributing them online is almost certainly a legal "grey area". I therefore don't include them in repositories just in case.

For reference, I used the Ge and Te potentials from the potpaw_PBE dataset in these calculations; presuming you have a VASP license, e-mail me privately at jonathan.skelton[at]manchester[dot]ac[dot]uk and I'll send you the file directly