Merge pull request #345 from timattox/USER-DPD_another_zero_compute (f8d3c4c7) · Commits · 郑智淋 / lammps

src/USER-DPD/pair_dpd_fdt.cpp

+7 −1

Original line number	Diff line number	Diff line
		@@ -43,6 +43,8 @@ using namespace LAMMPS_NS;
		PairDPDfdt::PairDPDfdt(LAMMPS *lmp) : Pair(lmp)
		{
		random = NULL;
		splitFDT_flag = false;
		a0_is_zero = false;
		}

		/* ---------------------------------------------------------------------- */
		@@ -94,7 +96,7 @@ void PairDPDfdt::compute(int eflag, int vflag)
		// loop over neighbors of my atoms

		if (splitFDT_flag) {
		for (ii = 0; ii < inum; ii++) {
		if (!a0_is_zero) for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];
		xtmp = x[i][0];
		ytmp = x[i][1];
		@@ -287,6 +289,8 @@ void PairDPDfdt::coeff(int narg, char **arg)
		double sigma_one = force->numeric(FLERR,arg[3]);
		double cut_one = cut_global;

		a0_is_zero = (a0_one == 0.0); // Typical use with SSA is to set a0 to zero

		if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);

		int count = 0;
		@@ -371,6 +375,7 @@ void PairDPDfdt::read_restart(FILE *fp)

		allocate();

		a0_is_zero = true; // start with assumption that a0 is zero
		int i,j;
		int me = comm->me;
		for (i = 1; i <= atom->ntypes; i++)
		@@ -386,6 +391,7 @@ void PairDPDfdt::read_restart(FILE *fp)
		MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
		a0_is_zero = a0_is_zero && (a0[i][j] == 0.0); // verify the zero assumption
		}
		}
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -50,6 +50,7 @@ class PairDPDfdt : public Pair {
		double cut_global;
		int seed;
		bool splitFDT_flag;
		bool a0_is_zero;

		void allocate();