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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


General

<html>

<b>apot</b>

&nbsp;&nbsp;&nbsp;Use </html>analytic potentials

<html>

<b>contrib</b>

&nbsp;&nbsp;&nbsp;Enable support for a </html>box of contributing particles

Interactions

<html>

<b>pair</b>

&nbsp;&nbsp;&nbsp;Use </html>pair potentials

<html>

<b>eam</b>

&nbsp;&nbsp;&nbsp;Use </html>Embedded Atom Method potentials

<html>

<b>tbeam</b>

&nbsp;&nbsp;&nbsp;Use </html>Two Band Embedded Atom Method potentials

<html>

<b>adp</b>

&nbsp;&nbsp;&nbsp;Use </html>Angular Dependent Potentials

<html>

<b>coulomb</b>

&nbsp;&nbsp;&nbsp;Use </html>coulomb interactions

<html>

<b>dipole</b>

&nbsp;&nbsp;&nbsp;Enable </html>dipole interactions

<html>

<b>meam</b>

&nbsp;&nbsp;&nbsp;Enable </html>Modified Embedded Atom Method potentials

<html>

<b>stiweb</b>

&nbsp;&nbsp;&nbsp;Enable </html>Stillinger-Weber potentials

<html>

<b>tersoff</b>

&nbsp;&nbsp;&nbsp;Enable </html>Tersoff potentials

<html>

<b>tersoffmod</b>

&nbsp;&nbsp;&nbsp;Enable </html>modified Tersoff potentials

Miscellaneous

<html>

<b>resc</b>

&nbsp;&nbsp;&nbsp;Rescale the potentials if possible. See </html> resc.

Optimization

<html>

<b>evo</b>

&nbsp;&nbsp;&nbsp;Use </html>evolutionary algorithm instead of simulated annealing.

<html>

<b>fweight</b>

&nbsp;&nbsp;&nbsp;Use modified weights for the forces. See </html> fweight.

<html>

<b>nopunish</b>

&nbsp;&nbsp;&nbsp;Disable the punishments in the optimization run. See </html> nopunish.

<html>

<b>stress</b>

&nbsp;&nbsp;&nbsp;Enables the computation of the stress or pressure tensor and its usage in minimization. See </html> stress.

Output

<html>

<b>dist</b>

&nbsp;&nbsp;&nbsp;Creates a </html> distfile

Technical

<html>

<b>debug</b>

&nbsp;&nbsp;&nbsp;Compile with debug flags. See </html> debug.

<html>

<b>mpi</b>

&nbsp;&nbsp;&nbsp;Enable MPI parallelization. See </html> MPI.

<html>

<b>prof</b>

&nbsp;&nbsp;&nbsp;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.

options/main.1536677661.txt.gz · Last modified: 2018/09/11 16:54 by daniel