Compiling and using OPTIM with QUIP

Compiling OPTIM with QUIP

Provided the correct compiler and library modules have been loaded as described here, compilation can be achieved by navigating to ~/svn/OPTIM/source and typing

 
./build.csh quipoptim

QUIP compile options should be entered as specified here. An executable should be created in ~/svn/OPTIM/bin/ifort.

N.B. QUIP-enabled OPTIM is rather specialized and as such, has not been included in the migration to CMake for building executables.

Using QUIPOPTIM

The appropriate xml file should be in your working directory as described here. The atom type ‘QI’ should be used in OPTIM files to specify that a QUIP potential is used. Lines similar to the following should be added to the OPTIM odata files.

 
QUIPARGSTR ‘IP SW’
QUIPPARAMS ‘Si ‘ 28.0855

The keyword ‘QUIPARGSTR’ should be followed by the appropriate QUIP potential label. Simply using the keyword on its own without a label will use the Lennard-Jones potential by default. The keyword ‘QUIPPARAMS’ should be followed by the atom type for QUIP and the mass of the atom. More detail on these parameters can be found here.