diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index dc7ddebe58..4ed202ae2f 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -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, diff --git a/doc/src/fix_qeq_reax.txt b/doc/src/fix_qeq_reax.txt index aed043f6c0..a1a19b7368 100644 --- a/doc/src/fix_qeq_reax.txt +++ b/doc/src/fix_qeq_reax.txt @@ -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 diff --git a/doc/src/pair_reaxc.txt b/doc/src/pair_reaxc.txt index 76a8e6fd5c..cfa88673d7 100644 --- a/doc/src/pair_reaxc.txt +++ b/doc/src/pair_reaxc.txt @@ -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:] diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index e716188949..9dd968f0db 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -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();