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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

apot
   Use analytic potentials

contrib
   Enable support for a box of contributing particles

Interactions

pair
   Use pair potentials

eam
   Use Embedded Atom Method potentials

tbeam
   Use Two Band Embedded Atom Method potentials

adp
   Use Angular Dependent Potentials

coulomb
   Use coulomb interactions

dipole
   Enable dipole interactions

meam
   Enable Modified Embedded Atom Method potentials

stiweb
   Enable Stillinger-Weber potentials

tersoff
   Enable Tersoff potentials

tersoffmod
   Enable modified Tersoff potentials

Miscellaneous

resc
   Rescale the potentials if possible. See resc.

Optimization

evo
   Use evolutionary algorithm instead of simulated annealing.

fweight
   Use modified weights for the forces. See fweight.

nopunish
   Disable the punishments in the optimization run. See nopunish.

stress
   Enables the computation of the stress or pressure tensor and its usage in minimization. See stress.

Output

dist
   Creates a distfile

Technical

acml4/5
    Use AMD Core Math Library instead of Intel Math Kernel Library. See ACML.

debug
   Compile with debug flags. See debug.

mpi
   Enable MPI parallelization. See MPI.

prof
   Include profiling information in the binary, see 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.txt · Last modified: 2014/01/23 10:25 by daniel