Changes

; LocationsLocation

:You may find several versions of VASP 5 in its directory. The symlinks listed below get updated to point to the latest version that we have installed.:*<code>vasp</code> - default complex version built with <code>-DNGZhalf</code>:*<code>vasp.gamma</code> - gamma-point version built with <code>-DNGZhalf -DwNGZhalf</code>:*<code>vasp.noncollinear</code> - special version built with no <code>NG</code> options to enable spin-orbit coupling calculations: If you would like to use a different version of VASP 5 then please keep in mind that we follow the same naming convention for the individual versions of VASP 5 as for the symlinks, so it's easy for you to figure out the features of each binary by looking at the list of files (<code>ls /usr/local/vasp5</code>). Please see notes below.

; 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 5.2.11or .12: VASP 5.2.11 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 5.2.11 1x binary.

/usr/local/openmpi.intel/bin/mpirun /usr/local/vasp5/vasp.gamma