Install Request: VASP 5.4.4 + libbeef + VTST

[cdkharris]

Application: VASP 5.4.4 + libbeef + VTST

Cluster: Young

This is a request to compile Vasp 5.4.4 with both libbeef and VTST. We already have scripts for VASP with libbeef and VASP with VTST- this is essentially about merging them.

vasp-5.4.4-libbeef_install
vasp-5.4.4-vtst3.2-r178_install

Ticket number: IN:06251148

There are two researchers who would like to use this configuration.

[cdkharris]

There is an executable in /shared/ucl/apps/vasp/5.4.4-18apr2017-libbeef-vtst-r178/intel-2017/ but it has not been validated. And the vtst version is wrong in some places; I think the version should be 198.

[cdkharris]

Replaced with /shared/ucl/apps/vasp/5.4.4-18apr2017-libbeef-vtst198, changes as of 083ccbd

[cdkharris]

4af9e19 added and registered modulefile. executable has not yet been validated

[cdkharris]

The module can be loaded on Young as follows:

module unload compilers
module load compilers/intel/2017/update1
module load mpi/intel/2017/update1/intel
module load vasp/5.4.4-18apr2017-libbeef-vtst198/intel-2017-update1

Requester has tested the module and verified its functionality.

[heatherkellyucl]

This needs installing on all the other clusters too: Michael, Kathleen, Myriad.

[cdkharris]

I've compiled this on all the clusters and confirmed that the module can be loaded on Young, Kathleen, and Michael- when Myriad comes back I'll finish this off.