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
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athomps 2010-10-19 00:55:56 +00:00
parent 0ebea215bf
commit e283bf3157
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@ -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