Validating VASP install

Questions regarding compilation of VASP on various platforms.

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rohit
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License Nr.: 395 (i believe but can doublecheck) i dont use vasp, but i am helping Dr. Rampi Ramprasad

Validating VASP install

#1 Post by rohit » Thu Aug 08, 2013 5:44 pm

Dear VASP community, I am a Linux systems administrator assisting a professor who has purchased a license to run VASP.

I have installed VASP several times now, using Intel Fortran, MKL Library and OpenMPI, but performance is not acceptable to the software user. Unfortunately, I know very little about VASP or even how to use it.

Searching the VASP wiki, I found this page (http://cms.mpi.univie.ac.at/wiki/index. ... ASP_Manual) which links to "the VASP test suite and benchmarks" (http://cms.mpi.univie.ac.at/wiki/index. ... ating_VASP)

However the Validating VASP page at this time, has no content.

Do you have any simple advice for a systems administrator (not a VASP user) to validate VASP?

Many thanks
Rohit
Last edited by rohit on Thu Aug 08, 2013 5:44 pm, edited 1 time in total.

ikir
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License Nr.: 5-684

Validating VASP install

#2 Post by ikir » Thu Aug 22, 2013 5:52 pm

You might want to try Peter Larsson's VASPTest collection -- it runs a few different types of job and automatically checks the results. It's by no means comprehensive, but it should at least tell you whether the key bits are working.

http://www.nsc.liu.se/~pla/vasptest/
Last edited by ikir on Thu Aug 22, 2013 5:52 pm, edited 1 time in total.

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