[Neolith-users] VASP on Neolith

[Mattias Slabanja]

Dear Neolith users.

This concerns those of you who are using any of the installed VASP binaries.


1.
We will remove a number of "test binaries".
There is a large number of test binaries located under 
/software/testing/vasp/..., some that are known to fail in various 
situations, which will be removed. If you are using any such VASP 
binary, please take notice and update your scripts accordingly.


2.
At this time, there exist two sets of VASP binaries recommended for 
everyday use.
[1] /software/apps/vasp/4.6.34/default/
[2] /software/apps/vasp/4.6.34/080422-OM125-scaMKL/

The first [1] has been very stable, but scales less good. It is set as 
default because of its stability.

The second [2] scales much better, but has shown issues when using 
IALGO=38 (the Davidson block iteration scheme). However, for performance 
  reasons we would recommend using IALGO=48, see next point.

We recommend that you update your scripts accordingly.


3.
VASP INCAR settings.
If possible, we recommend using IALGO=48 and LREAL=Auto (since it almost 
always performs better of the Neolith hardware).
As a rule of thumb, NPAR should be set to approximately the number of 
nodes or possibly half the number of nodes used in the calculation (keep 
in mind that NPAR also affects the memory footprint).



/Neolith admin