(5f9d2ec8) · Commits · 郑智淋 / lammps

src/compute_pe.cpp

+5 −7

Original line number	Diff line number	Diff line
		@@ -37,6 +37,11 @@ ComputePE::ComputePE(LAMMPS lmp, int narg, char *arg) :
		if (narg < 3) error->all("Illegal compute pe command");
		if (igroup) error->all("Compute pe must use group all");

		scalar_flag = 1;
		extscalar = 1;
		peflag = 1;
		timeflag = 1;

		if (narg == 3) {
		pairflag = 1;
		bondflag = angleflag = dihedralflag = improperflag = 1;
		@@ -59,13 +64,6 @@ ComputePE::ComputePE(LAMMPS lmp, int narg, char *arg) :
		iarg++;
		}
		}

		// settings

		scalar_flag = 1;
		extscalar = 1;
		peflag = 1;
		timeflag = 1;
		}

		/* ---------------------------------------------------------------------- */