New Version of VASP - 5.4.1

A new version of VASP, denoted vasp.5.4.1 24Jun15 was released during the summer. The release was a bit stealthy, because there was no mention of it on the VASP home page until announcements of “bugfixes for vasp.5.4.1” showed up. There seems to be no official release notes published either, but the announcement email contains the following list of improvements and changes:

  • Interface to the solvation model code VASPsol of Mathew and Hennig.
  • Bugfix in the symmetry detection
  • Support for NCORE≠1 for hybrid functional calculations.
  • Bugfix in pead.F: macroscopic dielectric properties (LCALCEPS=.TRUE.) didn’t work with LREAL≠.FALSE.
  • Improvements to hybrid calculations: less memory use when run at large scale.
  • A new build system which simplifies the compilation of VASP. There is now a separate build directory and you can compile the three usual versions with distinct make commands.

Since the original 5.4.1 release, there has also been two patches released:

The first installations of VASP 5.4.1 binaries at NSC is available in the usual place, so you can put the following in your job scripts:

mpprun /software/apps/vasp/5.4.1-24Jun15/build04/vasp

Build04 includes both of the patches, but build01-02 only have the first patch. You can also do module load vasp/5.4.1-24Jun15, if you prefer to use modules. That command currently loads build04.

I believe that the new version is safe to use. I ran through the test suite that I have and saw identical output in most tests and small deviations for Cu-fcc and Si with GW. I especially recommend to try out 5.4.1 if you are struggling with large hybrid functional calculations and employ many compute nodes in the process. In repeating some of the GaAsBi benchmark runs with 5.4.1, I found that HSE06 is now significantly faster, and uses less memory per MPI rank, so you might be able use more cores per compute node without running out of memory. To exemplify, with 5.3.5, I was able to run my GaAsBi-512 atom test system on 96 Triolith compute nodes with 8 cores per node in 9812 seconds, but with 5.4.1, it completes in 6719 seconds using the same configuration. That is a 46% improvement in speed! Furthermore, it possible to scale up the calculation further to 128 nodes and 12c/node, which I was not able to do before due to memory shortage. I think this is good news for the people running large calculations, especially on Beskow.

P.S. A comment on the lack of updates to the blog:

Over the year, I have gradually moved on to another position at NSC. Today, I work as partner manager, developing NSC’s external collaborations with partners such as SMHI and Saab Group. I intend to keep publishing benchmarks and recommendations on the blog, as we move into the process of replacing Triolith, but the update frequency will likely be lower in the future. Weine Olovsson at NSC is taking over most of the actual support duties for VASP.