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output:lammps [2018/09/23 11:03] – ↷ Page moved from lammps to output:lammps danieloutput:lammps [2019/08/11 12:04] (current) daniel
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-====== Lammps ======+====== LAMMPS ======
 ---- ----
  
-If ''write_lammps'' is set to ''1'' in the parameter file, a potential in the [[http://lammps.sandia.gov/|LAMMPS]] eam/alloy ([[http://lammps.sandia.gov/doc/pair_eam.html|DYNAMO multi-element setfl format]]) format will be written in the postprocessing stage of //potfit//.+//potfit// supports writing the following potentials in LAMMPS format: 
 +  * PAIR 
 +  * EAM 
 +  * ADP 
 +  * Stillinger-Weber 
 +  * Tersoff
  
-Currently this option only supports EAM and ADP potentials.+If ''write_lammps'' is set to ''1'' in the parameter file, a potential in the corresponding [[https://lammps.sandia.gov/|LAMMPS]] format will be written in the postprocessing stage of //potfit//.
  
 The name of the LAMMPS potential file is  The name of the LAMMPS potential file is 
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 e.g. ''MgZn.lammps.EAM'' for a Mg-Zn eam potential. e.g. ''MgZn.lammps.EAM'' for a Mg-Zn eam potential.
  
-To use this potential in LAMMPS, use:+You also need to provide ''lammpspotsteps'' in the parameter file. The value gives the number of sampling  
 +points used per potential when writing the tabulated LAMMPS potential file. 
 + 
 +---- 
 + 
 +Depending on the particular LAMMPS formatthe usage of the potential might differ slightly. For details please consult the [[https://lammps.sandia.gov/doc/Commands_pair.html|LAMMPS documentation]]. 
 + 
 +Here are some examples for the different formats: 
 + 
 +**PAIR** 
 + 
 +PAIR potentials are written for the [[https://lammps.sandia.gov/doc/pair_table.html|table]] pair_style: 
 + 
 +  pair_style table linear N 
 +  pair_coeff 1 1 Li.lammps.pair lj_Li 7.0 
 + 
 +//potfit// will automatically assign potential names based on the available data for each potential function. These can be found on top of the potential table in the LAMMPS potential file. 
 + 
 +**EAM** 
 + 
 +EAM potentials are written for the eam/alloy pair_style ([[https://lammps.sandia.gov/doc/pair_eam.html|DYNAMO multi-element setfl format]]):
  
   pair_style eam/alloy   pair_style eam/alloy
output/lammps.1537693400.txt.gz · Last modified: 2018/09/23 11:03 by daniel