diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 558994d35e5508b724e3b171d5296a85ce7a2e83..569588b6fdcc85eea5f6634416176ade8e845dc0 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -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 } } } diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index 335beea7e3c5e176a24ec42726072f3c66d9593c..84ab28aca480ee2ed760729b89aa9f08bbfb21e6 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -52,6 +52,7 @@ class PairDPDfdtEnergy : public Pair { double cut_global; int seed; bool splitFDT_flag; + bool a0_is_zero; void allocate();