Changes

; Location Modulefile:<code>/usr/local/vasp4/</code>:<code>/usr/local/vasp5/</code>:The pseudopotentials distributed with VASP are located in the sub-directory <code>pot</code>.:The pre-calculated kernel for the vdW-DF functional distributed with VASP 5 is located here <code>/usr/local/vasp5/vdw_kernel.bindatvasp</code>.

; DocumentationData :*The pre-calculated kernel for the vdW-DF functional distributed with VASP5 is located here <code>$VASP/vdw_kernel.bindat</code>.: *The pseudopotentials distributed with VASP are located in <code>$VASP/usrpot/local</vasp5code>. ; Documentation: <code>$VASP/vasp.pdf</code>

; Important for accessAccess: 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 [[Ask Support | contact support]] via email (and also send a copy of your request to [[Stephen Condran]]). We will contact VASP to verify your status. 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: Different version of VASP are compiled with different compilers and require specific modulefiles to be loaded before run. Users are encouraged to try to load a VASP modulefile interactively before submitting jobs in order to determine which other modulefiles it depends upon. For example $ module load vasp/5.2.11 WARNING: vasp/5.2.11 cannot be loaded due to missing prereq. HINT: the following modules must be loaded first: openmpi/intel

; HOW TO RUN VASP 5.2.1x: VASP 5.2.1x was compiled Oftentimes, it's easier to clear the shell environment first with [[Compilers#Intel compilers | Intel compilers]] the purge command and should be run with the Intel build of Open MPI. In order to do this, users are then load required to modify their submission scriptsmodules. Below is an example of the a 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 for VASP 5.2.1x binary.12:

source /usr/localmodule purgemodule load intel openmpi/intelvasp/bin/compilervars5.2.sh intel6412 /usr/local/openmpi.intel/bin/mpirun /usr/local/vasp5/vasp

* : Users may find that VASP 5.2.1x 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.