(7940136d) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -127,11 +127,12 @@ void ComputeTempAsphere::dof_compute()
		{
		// 6 dof for 3d, 3 dof for 2d
		// assume full rotation of extended particles
		// user can correct this via compute_modify if needed
		// user should correct this via compute_modify if needed

		double natoms = group->count(igroup);
		if (domain->dimension == 3) dof = 6*natoms;
		else dof = 3*natoms;
		int nper = 6;
		if (domain->dimension == 2) nper = 3;
		dof = nper*natoms;

		// additional adjustments to dof

		@@ -145,8 +146,7 @@ void ComputeTempAsphere::dof_compute()
		if (tbias->dof_remove(i)) count++;
		int count_all;
		MPI_Allreduce(&count,&count_all,1,MPI_INT,MPI_SUM,world);
		if (domain->dimension == 3) dof -= 6*count_all;
		else dof -= 3*count_all;
		dof -= nper*count_all;
		}

		dof -= extra_dof + fix_dof;