Merge pull request #344 from timattox/USER-DPD_zero_compute (7fc09705) · Commits · 郑智淋 / lammps

src/USER-DPD/pair_dpd_fdt_energy.cpp

+6 −1

Original line number	Diff line number	Diff line
		@@ -46,6 +46,7 @@ PairDPDfdtEnergy::PairDPDfdtEnergy(LAMMPS *lmp) : Pair(lmp)
		duCond = NULL;
		duMech = NULL;
		splitFDT_flag = false;
		a0_is_zero = false;

		comm_reverse = 2;
		}
		@@ -110,7 +111,7 @@ void PairDPDfdtEnergy::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];
		@@ -373,6 +374,8 @@ void PairDPDfdtEnergy::coeff(int narg, char **arg)
		double cut_one = cut_global;
		double kappa_one;

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

		kappa_one = force->numeric(FLERR,arg[4]);
		if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);

		@@ -466,6 +469,7 @@ void PairDPDfdtEnergy::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++)
		@@ -483,6 +487,7 @@ void PairDPDfdtEnergy::read_restart(FILE *fp)
		MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&kappa[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
		@@ -52,6 +52,7 @@ class PairDPDfdtEnergy : public Pair {
		double cut_global;
		int seed;
		bool splitFDT_flag;
		bool a0_is_zero;

		void allocate();