min_image fix; Saves long simulations from crashing; Addresses https://matsci.org/t/fix-rigid-atoms-have-moved-too-far-apart/53926

PolyachenkoYA · jhenin · commit faadb0cc76d6 · 2024-12-16T11:12:41.000+01:00
diff --git a/lammps/src/COLVARS/colvarproxy_lammps.cpp b/lammps/src/COLVARS/colvarproxy_lammps.cpp
@@ -191,7 +191,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1,
   double xtmp = pos2.x - pos1.x;
   double ytmp = pos2.y - pos1.y;
   double ztmp = pos2.z - pos1.z;
-  _lmp->domain->minimum_image(xtmp,ytmp,ztmp);
+  _lmp->domain->minimum_image_big(xtmp,ytmp,ztmp);
   return {xtmp, ytmp, ztmp};
 }
 

Original file line number	Diff line number	Diff line change
`@@ -191,7 +191,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1,`
`191`	`191`	`double xtmp = pos2.x - pos1.x;`
`192`	`192`	`double ytmp = pos2.y - pos1.y;`
`193`	`193`	`double ztmp = pos2.z - pos1.z;`
`194`		`- _lmp->domain->minimum_image(xtmp,ytmp,ztmp);`
	`194`	`+ _lmp->domain->minimum_image_big(xtmp,ytmp,ztmp);`
`195`	`195`	`return {xtmp, ytmp, ztmp};`
`196`	`196`	`}`
`197`	`197`