(62e09ef5) · Commits · 郑智淋 / lammps

src/GRANULAR/fix_freeze.cpp

+28 −0

Original line number	Diff line number	Diff line
		@@ -31,6 +31,14 @@ FixFreeze::FixFreeze(LAMMPS lmp, int narg, char *arg) :

		if (!atom->torque_flag)
		error->all("Fix freeze requires atom attribute torque");

		vector_flag = 1;
		size_vector = 3;
		scalar_vector_freq = 1;
		extvector = 1;

		force_flag = 0;
		foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -82,8 +90,14 @@ void FixFreeze::post_force(int vflag)
		int nlocal = atom->nlocal;
		if (igroup == atom->firstgroup) nlocal = atom->nfirst;

		foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
		force_flag = 0;

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		foriginal[0] += f[i][0];
		foriginal[1] += f[i][1];
		foriginal[2] += f[i][2];
		f[i][0] = 0.0;
		f[i][1] = 0.0;
		f[i][2] = 0.0;
		@@ -100,3 +114,17 @@ void FixFreeze::post_force_respa(int vflag, int ilevel, int iloop)
		post_force(vflag);
		}

		/* ----------------------------------------------------------------------
		return components of total force on fix group before force was changed
		------------------------------------------------------------------------- */

		double FixFreeze::compute_vector(int n)
		{
		// only sum across procs one time

		if (force_flag == 0) {
		MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
		force_flag = 1;
		}
		return foriginal_all[n];
		}

+5 −0

Original line number	Diff line number	Diff line
		@@ -26,6 +26,11 @@ class FixFreeze : public Fix {
		void setup(int);
		void post_force(int);
		void post_force_respa(int, int, int);
		double compute_vector(int);

		private:
		int force_flag;
		double foriginal[3],foriginal_all[3];
		};

		}