bug fixes to added rendezvous algorithms (efad31f4) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid_small.cpp

+10 −9

Original line number	Diff line number	Diff line
		@@ -595,15 +595,6 @@ void FixRigidSmall::init()
		}
		}

		// error if maxextent > comm->cutghost
		// NOTE: could just warn if an override flag set
		// NOTE: this could fail for comm multi mode if user sets a wrong cutoff
		// for atom types in rigid bodies - need a more careful test

		double cutghost = MAX(neighbor->cutneighmax,comm->cutghostuser);
		if (maxextent > cutghost)
		error->all(FLERR,"Rigid body extent > ghost cutoff - use comm_modify cutoff");

		// error if npt,nph fix comes before rigid fix

		for (i = 0; i < modify->nfix; i++) {
		@@ -662,6 +653,16 @@ void FixRigidSmall::setup(int vflag)
		{
		int i,n,ibody;

		// error if maxextent > comm->cutghost
		// NOTE: could just warn if an override flag set
		// NOTE: this could fail for comm multi mode if user sets a wrong cutoff
		// for atom types in rigid bodies - need a more careful test
		// must check here, not in init, b/c neigh/comm values set after fix init

		double cutghost = MAX(neighbor->cutneighmax,comm->cutghostuser);
		if (maxextent > cutghost)
		error->all(FLERR,"Rigid body extent > ghost cutoff - use comm_modify cutoff");

		//check(1);

		// sum fcm, torque across all rigid bodies

+1 −1

Original line number	Diff line number	Diff line
		@@ -257,8 +257,8 @@ void Special::onetwo_build_newton()
		// output datums = pairs of atoms that are 1-2 neighbors

		for (i = 0; i < nlocal; i++) {
		nspecial[i][0] = num_bond[i];
		for (j = 0; j < num_bond[i]; j++) {
		nspecial[i][0]++;
		m = atom->map(bond_atom[i][j]);
		if (m >= 0 && m < nlocal) nspecial[m][0]++;
		}