(8428bd3d) · Commits · 郑智淋 / lammps

src/USER-MISC/compute_temp_rotate.cpp

+3 −4

Original line number	Diff line number	Diff line
		@@ -79,9 +79,10 @@ void ComputeTempRotate::dof_compute()
		{
		adjust_dof_fix();
		double natoms = group->count(igroup);
		int nper = domain->dimension;
		dof = nper * natoms;
		dof = domain->dimension * natoms;
		dof -= extra_dof + fix_dof;
		if (dof < 0.0 && natoms > 0.0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");
		if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
		else tfactor = 0.0;
		}
		@@ -143,8 +144,6 @@ double ComputeTempRotate::compute_scalar()

		MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		if (dynamic) dof_compute();
		if (tfactor == 0.0 && atom->natoms != 0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");
		scalar *= tfactor;
		return scalar;
		}