From f6cd98636b8ba24ff45029956a3ceb4226c21ba2 Mon Sep 17 00:00:00 2001
From: Tim Mattox <timothy.mattox@engilitycorp.com>
Date: Wed, 18 Jan 2017 16:17:11 -0500
Subject: [PATCH] USER-DPD: Also apply "check if a0 is zero" optimization to
pair_dpd_fdt This relates to commit 4eb08a5822 that was applied to
pair_dpd_fdt_energy
---
src/USER-DPD/pair_dpd_fdt.cpp | 7 ++++++-
src/USER-DPD/pair_dpd_fdt.h | 1 +
2 files changed, 7 insertions(+), 1 deletion(-)
diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp
index 332804b8db..e7e9febd82 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 b90a831cb4..5c20f2fc8f 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();
--
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