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This is an explanation how to compile and execute EON2.
The saddle point determination part can be executed as a stand alone and as the client-side in a distributed computation.
We are using the development tool XCode by Apple. However a Makefile exsists being used to compile the client-side software on a Linux box.
Zipped version of source code.
Schematic directory layout.
Compilation
Execution
Input
Output
In order to compile EON2 one needs the following BOINC libraries:
boinc
boinc_api
To create the needed libraries one should download the source files from BOINC, move to the source directory and execute:
./_autosetup
./configure --disable-server --disable-client
make
The Makefile for EON2 is constructed to suite an installation where BOINC and EON2 sit in the same root-directory. When the EON2 Makefile is executed it is assumed that the needed libraries and header-files are in one of the directories named either '../boinc', '../boinc/lib' or '../boinc/api'.
With the BOINC libraries created and in place one should be able to compile EON2 by moving to the EON2 source directory and execute:
make
If this has a successfull outcome the executeable 'Client' sits in './build/Linux'
As we are only using Si potentials sparsely they are not a part of the standard installation. It will take some extra work to gain access to these. The Si potentials are library functions and need to be compiled before EON2 itseld. With the libraries created one also needs to 'activate' the potentials by changing both the h and cpp files for the specific Si potential.
EON2 uses two input files and four output files. ALL files should be presented (output files can be void) in the same directory as the executeable.
If one uses XCode the library for execution is set up to be './workDir/'. Using Linux we would as well recomend one to use the directory './workDir' to test the EON2 executeable, this can easily be done by copying the 'Client' executable created in './build/Linux' to './workDir'.
The two example files linked to bellow are for a perfect Al crystal containing one H-atom.
The 'parameters_passed.dat' contains all settings for how the saddle point should be determined. The 'reactant_passed.con' cointains the initial configuration from which the saddle point search is started.
Obtained results are stored in four files, remember these files should be presented in the directory BEFORE execution. The four example files bellow are for a successfull search for a perfect Al crystal containing one H-atom.
The 'results.dat' contains the result of the sadddle point search. The 'reactant.con' contains one of the states connected to the determined saddle point. If the saddle point connects to the state passed in as 'reactant_passed.con', 'reactant.con' and 'reactant_passed.con' are the same within the given tolerance. The 'saddle.con' contains the saddle point configuration. The 'product.con' contains the other stable state that connects to the saddle point.