Adk44: Created page with "== Compiling OPTIM with QUIP == Provided the correct compiler and library modules have been loaded as described here, compilation can be..."

2019-05-10T17:27:04Z

Created page with "== Compiling OPTIM with QUIP == Provided the correct compiler and library modules have been loaded as described here, compilation can be..."

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== Compiling OPTIM with QUIP ==
Provided the correct compiler and library modules have been loaded as described [[Compiling and using GMIN with QUIP|here]], compilation can be achieved by navigating to ~/svn/OPTIM/source and typing
<pre>
./build.csh quipoptim
</pre>
QUIP compile options should be entered as specified [[Compiling and using GMIN with QUIP|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 [[Compiling and using GMIN with QUIP|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.
<pre>
QUIPARGSTR ‘IP SW’
QUIPPARAMS ‘Si ‘ 28.0855
</pre>
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 [[Compiling and using GMIN with QUIP|here]].

Compiling and using OPTIM with QUIP - Revision history

Adk44: Created page with "== Compiling OPTIM with QUIP == Provided the correct compiler and library modules have been loaded as described here, compilation can be..."