Change final displace atom to reset atom to save on memory and computation (35f4a625) · Commits · 郑智淋 / lammps

src/fix_numdiff.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -176,11 +176,9 @@ void FixNumDiff::calculate_forces(int vflag)

		// store copy of current forces for owned and ghost atoms

		double **x = atom->x;
		double **f = atom->f;
		int nlocal = atom->nlocal;
		int nall = nlocal + atom->nghost;
		double position;

		for (i = 0; i < nall; i++)
		for (j = 0; j < 3; j++) {
		@@ -206,7 +204,6 @@ void FixNumDiff::calculate_forces(int vflag)
		if (!allflag) continue;

		for (int idim = 0; idim < dimension; idim++) {
		position = x[ilocal][idim];
		displace_atom(ilocal,idim,1);
		energy = update_energy(vflag);
		if (ilocal >= 0 && ilocal < nlocal)
		@@ -219,7 +216,7 @@ void FixNumDiff::calculate_forces(int vflag)
		numdiff_forces[ilocal][idim] *= denominator;
		}

		reset_atom_position(ilocal, idim, position);
		reset_atom_position(ilocal, idim);
		}
		}

		@@ -242,10 +239,12 @@ void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude)
		double **x = atom->x;
		int *sametag = atom->sametag;
		int j = ilocal;
		if (magnitude == 1) position = x[ilocal][idim];
		x[ilocal][idim] += delta*magnitude;

		while (sametag[j] >= 0) {
		j = sametag[j];
		if (magnitude == 1 && x[j][idim] != position) image = x[j][idim];
		x[j][idim] += delta*magnitude;
		}
		}
		@@ -254,7 +253,7 @@ void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude)
		reset coord of all owned and ghost copies of ilocal (moved atom)
		---------------------------------------------------------------------- */

		void FixNumDiff::reset_atom_position(int ilocal, int idim, double position)
		void FixNumDiff::reset_atom_position(int ilocal, int idim)
		{
		if (ilocal < 0) return;

		@@ -265,7 +264,8 @@ void FixNumDiff::reset_atom_position(int ilocal, int idim, double position)

		while (sametag[j] >= 0) {
		j = sametag[j];
		x[j][idim] = position;
		if (abs(x[j][idim]-position) < abs(x[j][idim]-image)) x[j][idim] = position;
		else x[j][idim] = image;
		}
		}

src/fix_numdiff.h

+4 −1

Original line number	Diff line number	Diff line
		@@ -49,11 +49,14 @@ private:
		double **numdiff_forces; // finite diff forces
		double **temp_f; // original forces

		double position;
		double image;

		double update_energy(int vflag);
		void force_clear(double **forces);
		void create_groupmap();
		void displace_atom(int local_idx, int direction, int magnitude);
		void reset_atom_position(int local_idx, int direction, double position);
		void reset_atom_position(int local_idx, int direction);
		void calculate_forces(int vflag);
		};

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