Computation of forces/torques on rigid bodies moved to post_force (7572dc63) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid.cpp

+26 −7

Original line number	Diff line number	Diff line
		@@ -640,7 +640,7 @@ int FixRigid::setmask()
		int mask = 0;
		mask \|= INITIAL_INTEGRATE;
		mask \|= FINAL_INTEGRATE;
		if (langflag) mask \|= POST_FORCE;
		mask \|= POST_FORCE;
		mask \|= PRE_NEIGHBOR;
		mask \|= INITIAL_INTEGRATE_RESPA;
		mask \|= FINAL_INTEGRATE_RESPA;
		@@ -892,10 +892,10 @@ void FixRigid::initial_integrate(int vflag)
		apply Langevin thermostat to all 6 DOF of rigid bodies
		computed by proc 0, broadcast to other procs
		unlike fix langevin, this stores extra force in extra arrays,
		which are added in when final_integrate() calculates a new fcm/torque
		which are added in when one calculates a new fcm/torque
		------------------------------------------------------------------------- */

		void FixRigid::post_force(int vflag)
		void FixRigid::apply_langevin_thermostat()
		{
		if (me == 0) {
		double gamma1,gamma2;
		@@ -959,10 +959,9 @@ void FixRigid::enforce2d()

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

		void FixRigid::final_integrate()
		void FixRigid::compute_forces_and_torques()
		{
		int i,ibody;
		double dtfm;

		// sum over atoms to get force and torque on rigid body

		@@ -1013,9 +1012,7 @@ void FixRigid::final_integrate()

		MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);

		// update vcm and angmom
		// include Langevin thermostat forces
		// fflag,tflag = 0 for some dimensions in 2d

		for (ibody = 0; ibody < nbody; ibody++) {
		fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
		@@ -1024,6 +1021,28 @@ void FixRigid::final_integrate()
		torque[ibody][0] = all[ibody][3] + langextra[ibody][3];
		torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
		torque[ibody][2] = all[ibody][5] + langextra[ibody][5];
		}
		}

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

		void FixRigid::post_force(int vflag)
		{
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}

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

		void FixRigid::final_integrate()
		{
		int ibody;
		double dtfm;

		// update vcm and angmom
		// fflag,tflag = 0 for some dimensions in 2d

		for (ibody = 0; ibody < nbody; ibody++) {

		// update vcm by 1/2 step

src/RIGID/fix_rigid.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -51,7 +51,9 @@ class FixRigid : public Fix {
		void pre_neighbor();
		int dof(int);
		void deform(int);
		void apply_langevin_thermostat();
		void enforce2d();
		void compute_forces_and_torques();
		void reset_dt();
		void zero_momentum();
		void zero_rotation();

src/RIGID/fix_rigid_small.cpp

+21 −5

Original line number	Diff line number	Diff line
		@@ -482,7 +482,7 @@ int FixRigidSmall::setmask()
		int mask = 0;
		mask \|= INITIAL_INTEGRATE;
		mask \|= FINAL_INTEGRATE;
		if (langflag) mask \|= POST_FORCE;
		mask \|= POST_FORCE;
		mask \|= PRE_NEIGHBOR;
		mask \|= INITIAL_INTEGRATE_RESPA;
		mask \|= FINAL_INTEGRATE_RESPA;
		@@ -716,10 +716,10 @@ void FixRigidSmall::initial_integrate(int vflag)
		/* ----------------------------------------------------------------------
		apply Langevin thermostat to all 6 DOF of rigid bodies I own
		unlike fix langevin, this stores extra force in extra arrays,
		which are added in when final_integrate() calculates a new fcm/torque
		which are added in when one calculates a new fcm/torque
		------------------------------------------------------------------------- */

		void FixRigidSmall::post_force(int vflag)
		void FixRigidSmall::apply_langevin_thermostat()
		{
		double gamma1,gamma2;

		@@ -796,10 +796,9 @@ void FixRigidSmall::enforce2d()

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

		void FixRigidSmall::final_integrate()
		void FixRigidSmall::compute_forces_and_torques()
		{
		int i,ibody;
		double dtfm;

		//check(3);

		@@ -877,6 +876,23 @@ void FixRigidSmall::final_integrate()
		tcm[2] += langextra[ibody][5];
		}
		}
		}

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

		void FixRigidSmall::post_force(int vflag)
		{
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}

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

		void FixRigidSmall::final_integrate()
		{
		double dtfm;

		//check(3);

		// update vcm and angmom, recompute omega

src/RIGID/fix_rigid_small.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -59,7 +59,9 @@ class FixRigidSmall : public Fix {
		void pre_neighbor();
		int dof(int);
		void deform(int);
		void apply_langevin_thermostat();
		void enforce2d();
		void compute_forces_and_torques();
		void reset_dt();
		void zero_momentum();
		void zero_rotation();

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