(400d10dc) · Commits · 郑智淋 / lammps

src/CORESHELL/compute_temp_cs.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -208,7 +208,7 @@ void ComputeTempCS::setup()

		void ComputeTempCS::dof_compute()
		{
		fix_dof = modify->adjust_dof_fix(igroup);
		adjust_dof_fix();
		int nper = domain->dimension;
		double natoms = group->count(igroup);
		dof = nper * natoms;
		@@ -256,7 +256,7 @@ double ComputeTempCS::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;

+2 −2

Original line number	Diff line number	Diff line
		@@ -100,7 +100,7 @@ void ComputeTempDeformEff::setup()

		void ComputeTempDeformEff::dof_compute()
		{
		fix_dof = modify->adjust_dof_fix(igroup);
		adjust_dof_fix();
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		dof -= extra_dof + fix_dof;
		@@ -174,7 +174,7 @@ double ComputeTempDeformEff::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;

+2 −3

Original line number	Diff line number	Diff line
		@@ -24,7 +24,6 @@
		#include "update.h"
		#include "force.h"
		#include "domain.h"
		#include "modify.h"
		#include "group.h"
		#include "error.h"

		@@ -67,7 +66,7 @@ void ComputeTempEff::setup()

		void ComputeTempEff::dof_compute()
		{
		fix_dof = modify->adjust_dof_fix(igroup);
		adjust_dof_fix();
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		dof -= extra_dof + fix_dof;
		@@ -121,7 +120,7 @@ double ComputeTempEff::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;