tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

augment documentation for newly added multi-threaded reax/c styles

Browse Source
This commit is contained in:
Axel Kohlmeyer
2017-05-25 17:00:19 -04:00
parent 0a2fe70511
commit c3f6e27bfe
4 changed files with 12 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
doc/src/Section_commands.txt
View File

@ -717,7 +717,7 @@ package"_Section_start.html#start_3.
"phonon"_fix_phonon.html,
"pimd"_fix_pimd.html,
"qbmsst"_fix_qbmsst.html,
"qeq/reax"_fix_qeq_reax.html,
"qeq/reax (ko)"_fix_qeq_reax.html,
"qmmm"_fix_qmmm.html,
"qtb"_fix_qtb.html,
"reax/c/bonds"_fix_reax_bonds.html,
@ -1057,7 +1057,7 @@ package"_Section_start.html#start_3.
"oxdna2/excv"_pair_oxdna2.html,
"oxdna2/stk"_pair_oxdna2.html,
"quip"_pair_quip.html,
"reax/c (k)"_pair_reaxc.html,
"reax/c (ko)"_pair_reaxc.html,
"smd/hertz"_pair_smd_hertz.html,
"smd/tlsph"_pair_smd_tlsph.html,
"smd/triangulated/surface"_pair_smd_triangulated_surface.html,

10
doc/src/fix_qeq_reax.txt
View File

@ -8,17 +8,19 @@
fix qeq/reax command :h3
fix qeq/reax/kk command :h3
fix qeq/reax/omp command :h3
[Syntax:]
fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params :pre
fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params args :pre
ID, group-ID are documented in "fix"_fix.html command
qeq/reax = style name of this fix command
Nevery = perform QEq every this many steps
cutlo,cuthi = lo and hi cutoff for Taper radius
tolerance = precision to which charges will be equilibrated
params = reax/c or a filename :ul
params = reax/c or a filename
args = {dual} (optional) :ul
[Examples:]
@ -59,6 +61,10 @@ potential file, except that eta is defined here as twice the eta value
in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
of this fix are hard-coded to be A, eV, and electronic charge.
The optional {dual} keyword allows to perform the optimization
of the S and T matrices in parallel. This is only supported for
the {qeq/reax/omp} style. Otherwise they are processed separately.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart

1
doc/src/pair_reaxc.txt
View File

@ -8,6 +8,7 @@
pair_style reax/c command :h3
pair_style reax/c/kk command :h3
pair_style reax/c/omp command :h3
[Syntax:]

2
src/USER-OMP/pair_reaxc_omp.cpp
View File

@ -281,7 +281,7 @@ void PairReaxCOMP::compute(int eflag, int vflag)
for (i = 0; i < system->N; i ++)
for (j = 0; j < MAXSPECBOND; j ++) {
tmpbo[i][j] = 0.0;
tmpid[i][j] = 0;
tmpid[i][j] = 0;
}
FindBond();