Langevin thermostat applied only at post_force in rigid-body fixes (fd0fae48) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid.cpp

+3 −8

Original line number	Diff line number	Diff line
		@@ -1082,10 +1082,8 @@ void FixRigid::compute_forces_and_torques()

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

		/* ---------------------------------------------------------------------- */
		@@ -1095,10 +1093,7 @@ void FixRigid::final_integrate()
		int ibody;
		double dtfm;

		if (!earlyflag) {
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}
		if (!earlyflag) compute_forces_and_torques();

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

+1 −4

Original line number	Diff line number	Diff line
		@@ -622,10 +622,7 @@ void FixRigidNH::final_integrate()

		// late calculation of forces and torques (if requested)

		if (!earlyflag) {
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}
		if (!earlyflag) compute_forces_and_torques();

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

+1 −4

Original line number	Diff line number	Diff line
		@@ -645,10 +645,7 @@ void FixRigidNHSmall::final_integrate()

		// late calculation of forces and torques (if requested)

		if (!earlyflag) {
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}
		if (!earlyflag) compute_forces_and_torques();

		// update vcm and angmom
		// include Langevin thermostat forces

+3 −8

Original line number	Diff line number	Diff line
		@@ -936,10 +936,8 @@ void FixRigidSmall::compute_forces_and_torques()

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

		/* ---------------------------------------------------------------------- */
		@@ -950,10 +948,7 @@ void FixRigidSmall::final_integrate()

		//check(3);

		if (!earlyflag) {
		if (langflag) apply_langevin_thermostat();
		compute_forces_and_torques();
		}
		if (!earlyflag) compute_forces_and_torques();

		// update vcm and angmom, recompute omega