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VASP
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; Important for access: While VASP is not available to the general ACEnet community we have an agreement with VASP to allow it to be run on our systems and for us to have a standardized copy available to those with their own licenses. If you have your own VASP license please email [[Stephen Condran]] who will contact VASP to verify. You will then be added to the vasp4 and/or vasp5 software group depending on what version(s) you are licensed for.
; HOW TO RUN VASP 5.2.11 or .121x
: VASP 5.2.1x was compiled with [[Compilers#Intel compilers | Intel compilers]] and should be run with the Intel build of Open MPI. In order to do this, users are required to modify their submission scripts. Below is an example of the submission script using <code>bash</code>, which shows that, firstly, the Intel libraries get configured, and, secondly, the appropriate version of <code>mpirun</code> gets called to run the VASP 5.2.1x binary.
; Notes
* Users may find that VASP 5.2.11 1x crashes and dumps core files for certain types of calculations (particularly involving tweaking the parameter <code>ENCUTGW</code> in <code>INCAR</code>). The problem can be fixed by specifying an additional parameter in the submission script (shown below) which increases the memory stack size of the application to 500MB per process '''or more'''. The user may find they have to adjust <code>h_stack</code> to still higher values for larger systems.
#$ -l h_stack=500M