(cfc5c8b2) · Commits · 郑智淋 / lammps

src/USER-MISC/compute_temp_rotate.cpp

+2 −3

Original line number	Diff line number	Diff line
		@@ -25,7 +25,6 @@
		#include "group.h"
		#include "domain.h"
		#include "lattice.h"
		#include "modify.h"
		#include "error.h"
		#include "memory.h"

		@@ -78,7 +77,7 @@ void ComputeTempRotate::setup()

		void ComputeTempRotate::dof_compute()
		{
		fix_dof = modify->adjust_dof_fix(igroup);
		adjust_dof_fix();
		double natoms = group->count(igroup);
		int nper = domain->dimension;
		dof = nper * natoms;
		@@ -144,7 +143,7 @@ double ComputeTempRotate::compute_scalar()

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