(3c3bc8a0) · Commits · 郑智淋 / lammps

src/fix_add_force.cpp

+29 −7

Original line number	Diff line number	Diff line
		@@ -28,9 +28,11 @@ FixAddForce::FixAddForce(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg != 6) error->all("Illegal fix addforce command");

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

		xvalue = atof(arg[3]);
		@@ -38,7 +40,7 @@ FixAddForce::FixAddForce(LAMMPS lmp, int narg, char *arg) :
		zvalue = atof(arg[5]);

		force_flag = 0;
		foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
		foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -47,6 +49,7 @@ int FixAddForce::setmask()
		{
		int mask = 0;
		mask \|= POST_FORCE;
		mask \|= THERMO_ENERGY;
		mask \|= POST_FORCE_RESPA;
		mask \|= MIN_POST_FORCE;
		return mask;
		@@ -84,18 +87,22 @@ void FixAddForce::min_setup(int vflag)

		void FixAddForce::post_force(int vflag)
		{
		double **x = atom->x;
		double **f = atom->f;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
		foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
		force_flag = 0;

		// foriginal[0] = - x dot f = "potential" for added force

		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];
		foriginal[0] -= xvaluex[i][0] + yvaluex[i][1] + zvalue[i][2];
		foriginal[1] += f[i][0];
		foriginal[2] += f[i][1];
		foriginal[3] += f[i][2];
		f[i][0] += xvalue;
		f[i][1] += yvalue;
		f[i][2] += zvalue;
		@@ -116,6 +123,21 @@ void FixAddForce::min_post_force(int vflag)
		post_force(vflag);
		}

		/* ----------------------------------------------------------------------
		potential energy of added force
		------------------------------------------------------------------------- */

		double FixAddForce::compute_scalar()
		{
		// only sum across procs one time

		if (force_flag == 0) {
		MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
		force_flag = 1;
		}
		return foriginal_all[0];
		}

		/* ----------------------------------------------------------------------
		return components of total force on fix group before force was changed
		------------------------------------------------------------------------- */
		@@ -125,8 +147,8 @@ double FixAddForce::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);
		MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
		force_flag = 1;
		}
		return foriginal_all[n];
		return foriginal_all[n+1];
		}

src/fix_add_force.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -28,11 +28,12 @@ class FixAddForce : public Fix {
		void post_force(int);
		void post_force_respa(int, int, int);
		void min_post_force(int);
		double compute_scalar();
		double compute_vector(int);

		private:
		double xvalue,yvalue,zvalue;
		double foriginal[3],foriginal_all[3];
		double foriginal[4],foriginal_all[4];
		int force_flag;
		int nlevels_respa;
		};

src/fix_spring_self.cpp

+11 −2

Original line number	Diff line number	Diff line
		@@ -94,6 +94,7 @@ int FixSpringSelf::setmask()
		{
		int mask = 0;
		mask \|= POST_FORCE;
		mask \|= THERMO_ENERGY;
		mask \|= POST_FORCE_RESPA;
		mask \|= MIN_POST_FORCE;
		return mask;
		@@ -122,6 +123,13 @@ void FixSpringSelf::setup(int vflag)

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

		void FixSpringSelf::min_setup(int vflag)
		{
		post_force(vflag);
		}

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

		void FixSpringSelf::post_force(int vflag)
		{
		double **x = atom->x;
		@@ -135,7 +143,7 @@ void FixSpringSelf::post_force(int vflag)
		double zprd = domain->zprd;
		int xbox,ybox,zbox;
		double dx,dy,dz;
		double espring = 0.0;
		espring = 0.0;

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		@@ -150,6 +158,8 @@ void FixSpringSelf::post_force(int vflag)
		f[i][2] -= k*dz;
		espring += k * (dxdx + dydy + dz*dz);
		}

		espring *= 0.5;
		}

		/* ---------------------------------------------------------------------- */
		@@ -165,7 +175,6 @@ void FixSpringSelf::post_force_respa(int vflag, int ilevel, int iloop)

		double FixSpringSelf::compute_scalar()
		{
		espring *= 0.5;
		double all;
		MPI_Allreduce(&espring,&all,1,MPI_DOUBLE,MPI_SUM,world);
		return all;

src/fix_spring_self.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -25,6 +25,7 @@ class FixSpringSelf : public Fix {
		int setmask();
		void init();
		void setup(int);
		void min_setup(int);
		void post_force(int);
		void post_force_respa(int, int, int);
		void min_post_force(int);

Admin message