From e283bf3157315ae3cd7fa9f1fbbaa18e655ceb36 Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 19 Oct 2010 00:55:56 +0000 Subject: [PATCH] Removed output_itemized_energy(), added compute pair support git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5076 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_reax.txt | 33 +++++++++++++++++++++++++++++++++ 1 file changed, 33 insertions(+) diff --git a/doc/pair_reax.txt b/doc/pair_reax.txt index e740a52cc9..e458e9cc68 100644 --- a/doc/pair_reax.txt +++ b/doc/pair_reax.txt @@ -78,6 +78,39 @@ equilibration contributions which are stored in the thermo variable {ecoul}. The output of these quantities is controlled by the "thermo"_thermo.html command. +This pair style also tallies a breakdown of the total ReaxFF potential +energy into sub-categories, which can be accessed via the +"pair compute style"_compute_pair.html command. The 14 entries +in the vector generated by the compute pair command correspond +to the following sub-categories (the variable names in italics match those +used in the ReaxFF FORTRAN library): + +{eb} = bond energy +{ea} = atom energy +{elp} = lone-pair energy +{emol} = molecule energy (always 0.0) +{ev} = valence angle energy +{epen} = double-bond valence angle penalty +{ecoa} = valence angle conjugation energy +{ehb} = hydrogen bond energy +{et} = torsion energy +{eco} = conjugation energy +{ew} = van der Waals energy +{ep} = Coulomb energy +{efi} = electric field energy (always 0.0) +{eqeq} = charge equilibration energy :ol + +In order to print these quantities to the log file (with descriptive +column headings) the following LAMMPS commands can be +included in the input script: + +compute reax all pair reax +variable eb equal c_reax\[1\] +variable ea equal c_reax\[2\] + \: +variable eqeq equal c_reax\[14\] +thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre + Only a single pair_coeff command is used with the {reax} style which specifies a ReaxFF potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying N