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Merge branch 'general-triclinic' of github.com:lammps/lammps into general-triclinic

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This commit is contained in:
Steve Plimpton
2024-04-10 12:56:52 -06:00
parent 120b861f80 7ca4bf05cf
commit 3bfe8b88f6
2 changed files with 7 additions and 7 deletions
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4
src/MDI/mdi_engine.cpp
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@ -695,7 +695,7 @@ void MDIEngine::mdi_md()
if (strcmp(mdicmd, "EXIT") == 0) return; if (strcmp(mdicmd, "EXIT") == 0) return;
// run one step at a time forever // run one step at a time forever
// driver triggers exit with @ command other than @COORDS,@FORCES,@ENDSTEP // driver triggers exit with @ command other than @COORDS,@FORCES,@ENDSTEP,@
update->integrate->setup(1); update->integrate->setup(1);
@ -711,7 +711,7 @@ void MDIEngine::mdi_md()
update->integrate->run(1); update->integrate->run(1);
if (strcmp(mdicmd, "@COORDS") != 0 && strcmp(mdicmd, "@FORCES") != 0 && if (strcmp(mdicmd, "@COORDS") != 0 && strcmp(mdicmd, "@FORCES") != 0 &&
strcmp(mdicmd, "@ENDSTEP") != 0) strcmp(mdicmd, "@ENDSTEP") != 0 && strcmp(mdicmd, "@") != 0)
break; break;
} }

10
src/create_atoms.cpp
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@ -157,9 +157,9 @@ void CreateAtoms::command(int narg, char **arg)
maxtry = DEFAULT_MAXTRY; maxtry = DEFAULT_MAXTRY;
radscale = 1.0; radscale = 1.0;
mesh_style = BISECTION; mesh_style = BISECTION;
radthresh = domain->lattice->xlattice; // NOTE to Axel - I think this should be 1.0 by default radthresh = 1.0;
mesh_density = 1.0; // similar to how this setting is 1.0 mesh_density = 1.0;
// see rescaling of both below if units = lattice
nbasis = domain->lattice->nbasis; nbasis = domain->lattice->nbasis;
basistype = new int[nbasis]; basistype = new int[nbasis];
for (int i = 0; i < nbasis; i++) basistype[i] = ntype; for (int i = 0; i < nbasis; i++) basistype[i] = ntype;
@ -375,8 +375,8 @@ void CreateAtoms::command(int narg, char **arg)
xone[2] *= domain->lattice->zlattice; xone[2] *= domain->lattice->zlattice;
} else if (style == RANDOM) { } else if (style == RANDOM) {
if (overlapflag) overlap *= domain->lattice->xlattice; if (overlapflag) overlap *= domain->lattice->xlattice;
} else if (style == MESH) { // NOTE to Axel - here is the rescaling of both params } else if (style == MESH) {
if (mesh_style == BISECTION) { // by lattice spacings if units = lattice, similar to xone,overlap if (mesh_style == BISECTION) {
radthresh *= domain->lattice->xlattice; radthresh *= domain->lattice->xlattice;
} else if (mesh_style == QUASIRANDOM) { } else if (mesh_style == QUASIRANDOM) {
mesh_density /= (domain->lattice->xlattice * domain->lattice->xlattice); mesh_density /= (domain->lattice->xlattice * domain->lattice->xlattice);