jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Merge pull request #344 from timattox/USER-DPD_zero_compute 

USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff
This commit is contained in:
sjplimp 2017-01-18 11:31:14 -07:00 committed by GitHub
parent 93262b52b4 4eb08a5822
commit 7fc0970587
2 changed files with 7 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
src/USER-DPD/pair_dpd_fdt_energy.cpp
View File

@ -46,6 +46,7 @@ PairDPDfdtEnergy::PairDPDfdtEnergy(LAMMPS *lmp) : Pair(lmp)
duCond = NULL; duCond = NULL;
duMech = NULL; duMech = NULL;
splitFDT_flag = false; splitFDT_flag = false;
a0_is_zero = false;
comm_reverse = 2; comm_reverse = 2;
} }
@ -110,7 +111,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
// loop over neighbors of my atoms // loop over neighbors of my atoms
if (splitFDT_flag) { if (splitFDT_flag) {
for (ii = 0; ii < inum; ii++) { if (!a0_is_zero) for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; i = ilist[ii];
xtmp = x[i][0]; xtmp = x[i][0];
ytmp = x[i][1]; ytmp = x[i][1];
@ -373,6 +374,8 @@ void PairDPDfdtEnergy::coeff(int narg, char **arg)
double cut_one = cut_global; double cut_one = cut_global;
double kappa_one; 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]); kappa_one = force->numeric(FLERR,arg[4]);
if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
@ -466,6 +469,7 @@ void PairDPDfdtEnergy::read_restart(FILE *fp)
allocate(); allocate();
a0_is_zero = true; // start with assumption that a0 is zero
int i,j; int i,j;
int me = comm->me; int me = comm->me;
for (i = 1; i <= atom->ntypes; i++) 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(&sigma[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&kappa[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); 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
src/USER-DPD/pair_dpd_fdt_energy.h
View File

@ -52,6 +52,7 @@ class PairDPDfdtEnergy : public Pair {
double cut_global; double cut_global;
int seed; int seed;
bool splitFDT_flag; bool splitFDT_flag;
bool a0_is_zero;
void allocate(); void allocate();