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Compilation options
In addition to selecting the parallelization method (MPI), various options can be compiled into potfit.
We give here a list of all possible options, and describe what their purpose is and how they are used. Possible Options in the Compilation Target
adp | apot | contrib | coulomb | debug | |
dipole | dist | eam | evo | fweight | mpi |
meam | nopunish | pair | prof | resc | stiweb |
stress | tbeam | tersoff | tersoffmod |
General
<html>
<b>apot</b>
Use </html>analytic potentials
<html>
<b>contrib</b>
Enable support for a </html>box of contributing particles
Interactions
<html>
<b>pair</b>
Use </html>pair potentials
<html>
<b>eam</b>
Use </html>Embedded Atom Method potentials
<html>
<b>tbeam</b>
Use </html>Two Band Embedded Atom Method potentials
<html>
<b>adp</b>
Use </html>Angular Dependent Potentials
<html>
<b>coulomb</b>
Use </html>coulomb interactions
<html>
<b>dipole</b>
Enable </html>dipole interactions
<html>
<b>meam</b>
Enable </html>Modified Embedded Atom Method potentials
<html>
<b>stiweb</b>
Enable </html>Stillinger-Weber potentials
<html>
<b>tersoff</b>
Enable </html>Tersoff potentials
<html>
<b>tersoffmod</b>
Enable </html>modified Tersoff potentials
Miscellaneous
Optimization
<html>
<b>evo</b>
Use </html>evolutionary algorithm instead of simulated annealing.
<html>
<b>fweight</b>
Use modified weights for the forces. See </html> fweight.
<html>
<b>nopunish</b>
Disable the punishments in the optimization run. See </html> nopunish.
<html>
<b>stress</b>
Enables the computation of the stress or pressure tensor and its usage in minimization. See </html> stress.
Output
Technical
<html>
<b>debug</b>
Compile with debug flags. See </html> debug.
<html>
<b>mpi</b>
Enable MPI parallelization. See </html> MPI.
<html>
<b>prof</b>
Include profiling information in the binary, see </html> debug.
Deprecated Options in the Compilation Target
The following options have been removed from potfit and are no longer supported.
- limit
- newscale
- noresc
- parab
- wzero
Short explanations for these options can be found here.