(dc53071b) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -147,7 +147,7 @@ void ComputeTempAsphere::dof_compute()
		// assume full rotation of extended particles
		// user should correct this via compute_modify if needed

		double natoms = group->count(igroup);
		natoms_temp = group->count(igroup);
		int nper;
		if (domain->dimension == 3) {
		if (mode == ALL) nper = 6;
		@@ -156,12 +156,12 @@ void ComputeTempAsphere::dof_compute()
		if (mode == ALL) nper = 3;
		else nper = 1;
		}
		dof = nper*natoms;
		dof = nper*natoms_temp;

		// additional adjustments to dof

		if (tempbias == 1) {
		if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms;
		if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp;

		} else if (tempbias == 2) {
		int *mask = atom->mask;
		@@ -179,8 +179,6 @@ void ComputeTempAsphere::dof_compute()
		}

		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;
		}
		@@ -269,6 +267,8 @@ double ComputeTempAsphere::compute_scalar()

		MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		if (dynamic \|\| tempbias == 2) dof_compute();
		if (dof < 0.0 && natoms_temp > 0.0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");
		scalar *= tfactor;
		return scalar;
		}

+4 −4

Original line number	Diff line number	Diff line
		@@ -210,12 +210,10 @@ void ComputeTempCS::dof_compute()
		{
		adjust_dof_fix();
		int nper = domain->dimension;
		double natoms = group->count(igroup);
		dof = nper * natoms;
		natoms_temp = group->count(igroup);
		dof = nper * natoms_temp;
		dof -= nper * nshells;
		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;
		}
		@@ -258,6 +256,8 @@ double ComputeTempCS::compute_scalar()

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

+4 −4

Original line number	Diff line number	Diff line
		@@ -101,8 +101,8 @@ void ComputeTempDeformEff::setup()
		void ComputeTempDeformEff::dof_compute()
		{
		adjust_dof_fix();
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		natoms_temp = group->count(igroup);
		dof = domain->dimension * natoms_temp;
		dof -= extra_dof + fix_dof;

		// just include nuclear dof
		@@ -123,8 +123,6 @@ void ComputeTempDeformEff::dof_compute()

		dof -= domain->dimension * nelectrons;

		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;
		}
		@@ -176,6 +174,8 @@ double ComputeTempDeformEff::compute_scalar()

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

+4 −4

Original line number	Diff line number	Diff line
		@@ -67,8 +67,8 @@ void ComputeTempEff::setup()
		void ComputeTempEff::dof_compute()
		{
		adjust_dof_fix();
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		natoms_temp = group->count(igroup);
		dof = domain->dimension * natoms_temp;
		dof -= extra_dof + fix_dof;

		int *spin = atom->spin;
		@@ -87,8 +87,6 @@ void ComputeTempEff::dof_compute()

		dof -= domain->dimension * nelectrons;

		if (dof < 0.0 && natoms > 0.0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");
		if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
		else tfactor = 0.0;
		}
		@@ -122,6 +120,8 @@ double ComputeTempEff::compute_scalar()

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

+3 −1

Original line number	Diff line number	Diff line
		@@ -148,6 +148,8 @@ double ComputeTempRegionEff::compute_scalar()
		tarray[1] = t;
		MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
		dof = domain->dimension * tarray_all[0] - extra_dof;
		if (dof < 0.0 && tarray_all[0] > 0.0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");

		int one = 0;
		for (int i = 0; i < nlocal; i++)
		@@ -155,7 +157,7 @@ double ComputeTempRegionEff::compute_scalar()
		if (abs(spin[i])==1) one++;
		}

		if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
		if (dof > 0.0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
		else scalar = 0.0;
		return scalar;
		}