Relaxed allowable range for slab parameter (ec0984b6) · Commits · 郑智淋 / lammps

src/kspace.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -15,6 +15,7 @@
		#include "string.h"
		#include "kspace.h"
		#include "error.h"
		#include "comm.h"

		using namespace LAMMPS_NS;

		@@ -60,7 +61,9 @@ void KSpace::modify_params(int narg, char **arg)
		if (iarg+2 > narg) error->all("Illegal kspace_modify command");
		slab_volfactor = atof(arg[iarg+1]);
		iarg += 2;
		if (slab_volfactor < 2.0) error->all("Bad slab parameter");
		if (slab_volfactor <= 1.0) error->all("Bad slab parameter");
		if (slab_volfactor < 2.0 && comm->me == 0)
		error->warning("Slab parameter < 2.0 may cause unphysical behavior");
		slabflag = 1;
		} else error->all("Illegal kspace_modify command");
		}