Moved compute_beta outside of main force loop (a1f421cd) · Commits · 郑智淋 / lammps

src/SNAP/pair_snap.cpp

+25 −12

Original line number	Diff line number	Diff line
		@@ -101,6 +101,7 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)

		sna = NULL;

		beta_max = 0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -189,6 +190,15 @@ void PairSNAP::compute_regular(int eflag, int vflag)
		int newton_pair = force->newton_pair;
		class SNA* snaptr = sna[0];

		if (beta_max < list->inum) {
		memory->grow(beta,list->inum,ncoeff,"PairSNAP:beta");
		beta_max = list->inum;
		}

		// compute dE_i/dB_i = beta_i for all i in list

		compute_beta();

		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		@@ -250,13 +260,9 @@ void PairSNAP::compute_regular(int eflag, int vflag)
		// compute Fij = dEi/dRj = -dEi/dRi
		// add to Fi, subtract from Fj

		// compute dE_i/dB_i = beta_i

		compute_betai(ielem);

		// compute beta_i*Z_i = Y_i

		snaptr->compute_yi(beta);
		snaptr->compute_yi(beta[ii]);

		for (int jj = 0; jj < ninside; jj++) {
		int j = snaptr->inside[jj];
		@@ -1294,15 +1300,23 @@ void PairSNAP::build_per_atom_arrays()
		}

		/* ----------------------------------------------------------------------
		compute beta_i
		compute beta
		------------------------------------------------------------------------- */

		void PairSNAP::compute_betai(int ielem)
		void PairSNAP::compute_beta()
		{
		int i;
		int *type = atom->type;

		for (int ii = 0; ii < list->inum; ii++) {
		i = list->ilist[ii];
		const int itype = type[i];
		const int ielem = map[itype];
		double* coeffi = coeffelem[ielem];

		for (int k = 1; k <= ncoeff; k++)
		beta[k-1] = coeffi[k];
		beta[ii][k-1] = coeffi[k];
		}
		}

		/* ----------------------------------------------------------------------
		@@ -1631,7 +1645,6 @@ void PairSNAP::read_files(char coefffilename, char paramfilename)
		memory->create(radelem,nelements,"pair:radelem");
		memory->create(wjelem,nelements,"pair:wjelem");
		memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
		memory->create(beta,ncoeffall,"pair:beta");

		// Loop over nelements blocks in the SNAP coefficient file

src/SNAP/pair_snap.h

+3 −2

Original line number	Diff line number	Diff line
		@@ -55,7 +55,7 @@ protected:
		void set_sna_to_shared(int snaid,int i);
		void build_per_atom_arrays();

		void compute_betai(int);
		void compute_beta();

		int schedule_user;
		double schedule_time_guided;
		@@ -101,11 +101,12 @@ protected:
		double *radelem; // element radii
		double *wjelem; // elements weights
		double **coeffelem; // element bispectrum coefficients
		double* beta; // beta for current atom
		double** beta; // betas for all atoms in list
		int *map; // mapping from atom types to elements
		int twojmax, diagonalstyle, switchflag, bzeroflag;
		double rfac0, rmin0, wj1, wj2;
		int rcutfacflag, twojmaxflag; // flags for required parameters
		int beta_max; // length of beta
		};

		}

Admin message