forgot to reduce energies (16697fc4) · Commits · 郑智淋 / lammps

src/fix_restrain.cpp

+12 −4

Original line number	Diff line number	Diff line
		@@ -652,8 +652,16 @@ double FixRestrain::compute_scalar()

		double FixRestrain::compute_vector(int n)
		{
		if (n == 0) return ebond;
		if (n == 1) return eangle;
		if (n == 2) return edihed;
		if (n == 0) {
		MPI_Allreduce(&ebond,&ebond_all,1,MPI_DOUBLE,MPI_SUM,world);
		return ebond_all;
		} else if (n == 1) {
		MPI_Allreduce(&eangle,&eangle_all,1,MPI_DOUBLE,MPI_SUM,world);
		return eangle_all;
		} else if (n == 2) {
		MPI_Allreduce(&edihed,&edihed_all,1,MPI_DOUBLE,MPI_SUM,world);
		return edihed_all;
		} else {
		return 0.0;
		}
		}

+3 −1

Original line number	Diff line number	Diff line
		@@ -47,7 +47,9 @@ class FixRestrain : public Fix {
		double kstart,kstop,*target;
		double cos_target,sin_target;
		double energy,energy_all;
		double ebond,eangle,edihed;
		double ebond,ebond_all;
		double eangle,eangle_all;
		double edihed,edihed_all;

		void restrain_bond(int);
		void restrain_angle(int);