(cf4ca9ef) · Commits · 郑智淋 / lammps

src/Makefile.package

+4 −4

Original line number	Diff line number	Diff line
		@@ -2,8 +2,8 @@
		# this file is auto-edited when those packages are included/excluded

		PKG_INC = -I../../lib/reax -I../../lib/poems -I../../lib/meam
		PKG_PATH = -L../../lib/reax -L../../lib/poems -L../../lib/meam
		PKG_LIB = -lreax -lpoems -lmeam
		PKG_PATH = -L../../lib/gpu -L../../lib/reax -L../../lib/poems -L../../lib/meam
		PKG_LIB = -lgpu -lreax -lpoems -lmeam

		PKG_SYSPATH = $(reax_SYSPATH) $(meam_SYSPATH)
		PKG_SYSLIB = $(reax_SYSLIB) $(meam_SYSLIB)
		PKG_SYSPATH = $(gpu_SYSPATH) $(reax_SYSPATH) $(meam_SYSPATH)
		PKG_SYSLIB = $(gpu_SYSLIB) $(reax_SYSLIB) $(meam_SYSLIB)

+5 −5

Original line number	Diff line number	Diff line
		@@ -35,18 +35,18 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS lmp, int narg, char *arg) :
		peratom_flag = 1;
		size_peratom_cols = 4;

		// create a new fix coord/original style
		// id = compute-ID + coord_original, fix group = compute group
		// create a new fix store/coord style
		// id = compute-ID + store_coord, fix group = compute group

		int n = strlen(id) + strlen("_coord_original") + 1;
		int n = strlen(id) + strlen("_store_coord") + 1;
		id_fix = new char[n];
		strcpy(id_fix,id);
		strcat(id_fix,"_coord_original");
		strcat(id_fix,"_store_coord");

		char *newarg = new char[3];
		newarg[0] = id_fix;
		newarg[1] = group->names[igroup];
		newarg[2] = (char *) "coord/original";
		newarg[2] = (char *) "store/coord";
		modify->add_fix(3,newarg);
		delete [] newarg;

+5 −5

Original line number	Diff line number	Diff line
		@@ -49,18 +49,18 @@ ComputeMSD::ComputeMSD(LAMMPS lmp, int narg, char *arg) :
		} else error->all("Illegal compute msd command");
		}

		// create a new fix coord/original style with or without com keyword
		// id = compute-ID + coord_original, fix group = compute group
		// create a new fix store/coord style with or without com keyword
		// id = compute-ID + store_coord, fix group = compute group

		int n = strlen(id) + strlen("_coord_original") + 1;
		int n = strlen(id) + strlen("_store_coord") + 1;
		id_fix = new char[n];
		strcpy(id_fix,id);
		strcat(id_fix,"_coord_original");
		strcat(id_fix,"_store_coord");

		char *newarg = new char[5];
		newarg[0] = id_fix;
		newarg[1] = group->names[igroup];
		newarg[2] = (char *) "coord/original";
		newarg[2] = (char *) "store/coord";
		newarg[3] = (char *) "com";
		newarg[4] = (char *) "yes";
		if (comflag) modify->add_fix(5,newarg);