diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 332804b8dbc245d4f680163a65b17e5f6bba6bb8..e7e9febd824994027fc34610ca8208ca6531573e 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -44,6 +44,7 @@ PairDPDfdt::PairDPDfdt(LAMMPS *lmp) : Pair(lmp) { random = NULL; splitFDT_flag = false; + a0_is_zero = false; } /* ---------------------------------------------------------------------- */ @@ -95,7 +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]; @@ -288,6 +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; @@ -372,6 +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++) @@ -387,6 +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 } } } diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h index b90a831cb4fac5d7d5c637dedc5c321fb799096a..5c20f2fc8f3b8fb02efd02a214f0e76c34e9e04d 100644 --- a/src/USER-DPD/pair_dpd_fdt.h +++ b/src/USER-DPD/pair_dpd_fdt.h @@ -50,6 +50,7 @@ class PairDPDfdt : public Pair { double cut_global; int seed; bool splitFDT_flag; + bool a0_is_zero; void allocate();