Differences

This shows you the differences between two versions of the page.

--- output:lammps [2018/09/23 11:03] – ↷ Page moved from lammps to output:lammps daniel
+++ output:lammps [2019/08/11 12:04] (current) – daniel
@@ Line 1: / Line 1: @@
-====== 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
@@ Line 12: / Line 17: @@
 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 format, the 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