A new version of VASP was released recently. There are many important improvements in this version and I encourage all VASP users to check the full release notes on the VASP community page.
Among the highlights are:
- K-point parallelization (this should improve “scaling” for small jobs)
- Molecular dynamics at constant pressure
- Spin-orbit coupling calculation with symmetry
- Subspace diagonalization by means of the ELPA library (this may improve scaling for wide parallel job running on e.g. PDC’s Lindgren).
The first installation of VASP 5.3.2 binaries on NSC is available in:
/software/apps/vasp/5.3.2-13Sep12/default/
Installations for Lindgren at PDC will follow shortly. The binaries are called vasp-[gamma,half,full] as usual. They ran through the test suite that I had without problems, but I noticed that on Triolith, some other calculations converged to different solutions when using the previous set of high optimizations used to compile 5.2.12, so I dropped the global optimization level down to -O1 for the Triolith installation, until things get sorted out. The overall performance drop is only 5%, at least for standard PBE-type calculations.
The plan for 5.3.2 is to produce two more versions:
- A “stable”, alternative build, based on OpenMPI, and possibly a different numerical library, that can be used for comparison if you suspect trouble with your calculations.
- A “fast” version tuned for maximum parallel performance, including ELPA support.
There has also been requests for versions with cell optimization restricted in different directions, like z-only, or xy-only. Apparently, this is an established “hack”, outlined on the VASP forums. To me, however, it seems better to implement this in the code by a set of new INCAR tags. This way, you can cover all combinations: x, xy, z, etc., without producing six different binaries. Hopefully, it will not be too difficult to make the changes.