From 02bfa898eeb125ed07f4ef09f6f5926682f6840f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 5 Oct 2016 15:46:20 -0600
Subject: [PATCH] adjustments to balancing weights and factors, also XOR op for
formulas, if, dump_modify thresh
---
examples/balance/in.balance.bond.fast | 2 +-
examples/balance/in.balance.clock.dynamic | 1 -
src/balance.cpp | 7 ++++---
src/balance.h | 2 +-
src/fix_balance.cpp | 20 +++++++++++++++++---
src/fix_balance.h | 1 +
src/imbalance.h | 8 ++++----
src/imbalance_time.cpp | 22 ++++++++--------------
src/imbalance_time.h | 2 +-
src/imbalance_var.cpp | 4 ++--
src/imbalance_var.h | 2 +-
11 files changed, 40 insertions(+), 31 deletions(-)
diff --git a/examples/balance/in.balance.bond.fast b/examples/balance/in.balance.bond.fast
index 184943c252..d2cecd2bfc 100644
--- a/examples/balance/in.balance.bond.fast
+++ b/examples/balance/in.balance.bond.fast
@@ -43,7 +43,7 @@ fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
comm_style tiled
-comm_modify cutoff 7.5
+comm_modify cutoff 10.0 # because bonds stretch a long ways
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
diff --git a/examples/balance/in.balance.clock.dynamic b/examples/balance/in.balance.clock.dynamic
index eed111fdf8..a0bebd518d 100644
--- a/examples/balance/in.balance.clock.dynamic
+++ b/examples/balance/in.balance.clock.dynamic
@@ -52,4 +52,3 @@ fix 0 all balance 50 1.0 shift x 5 1.0 &
weight neigh 0.5 weight time 0.66 weight store WEIGHT
run 500
run 500
-
diff --git a/src/balance.cpp b/src/balance.cpp
index 70693f7488..7780b5207c 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -272,7 +272,7 @@ void Balance::command(int narg, char **arg)
// imbinit = initial imbalance
double maxinit;
- init_imbalance();
+ init_imbalance(0);
set_weights();
double imbinit = imbalance_factor(maxinit);
@@ -543,12 +543,13 @@ void Balance::weight_storage(char *prefix)
/* ----------------------------------------------------------------------
invoke init() for each Imbalance class
+ flag = 0 for call from Balance, 1 for call from FixBalance
------------------------------------------------------------------------- */
-void Balance::init_imbalance()
+void Balance::init_imbalance(int flag)
{
if (!wtflag) return;
- for (int n = 0; n < nimbalance; n++) imbalances[n]->init();
+ for (int n = 0; n < nimbalance; n++) imbalances[n]->init(flag);
}
/* ----------------------------------------------------------------------
diff --git a/src/balance.h b/src/balance.h
index a9397e6e40..7ca0354023 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -38,7 +38,7 @@ class Balance : protected Pointers {
void command(int, char **);
void options(int, int, char **);
void weight_storage(char *);
- void init_imbalance();
+ void init_imbalance(int);
void set_weights();
double imbalance_factor(double &);
void shift_setup(char *, int, double);
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index 59742583e4..33054e0e3b 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -26,6 +26,7 @@
#include "modify.h"
#include "fix_store.h"
#include "rcb.h"
+#include "timer.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -113,7 +114,8 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
// only force reneighboring if nevery > 0
if (nevery) force_reneighbor = 1;
-
+ lastbalance = -1;
+
// compute initial outputs
itercount = 0;
@@ -153,7 +155,7 @@ void FixBalance::init()
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
- balance->init_imbalance();
+ balance->init_imbalance(1);
}
/* ---------------------------------------------------------------------- */
@@ -170,6 +172,12 @@ void FixBalance::setup(int vflag)
void FixBalance::setup_pre_exchange()
{
+ // do not allow rebalancing twice on same timestep
+ // even if wanted to, can mess up elapsed time in ImbalanceTime
+
+ if (update->ntimestep == lastbalance) return;
+ lastbalance = update->ntimestep;
+
// insure atoms are in current box & update box via shrink-wrap
// has to be be done before rebalance() invokes Irregular::migrate_atoms()
// since it requires atoms be inside simulation box
@@ -202,6 +210,12 @@ void FixBalance::pre_exchange()
if (nevery && update->ntimestep < next_reneighbor) return;
+ // do not allow rebalancing twice on same timestep
+ // even if wanted to, can mess up elapsed time in ImbalanceTime
+
+ if (update->ntimestep == lastbalance) return;
+ lastbalance = update->ntimestep;
+
// insure atoms are in current box & update box via shrink-wrap
// no exchange() since doesn't matter if atoms are assigned to correct procs
@@ -284,7 +298,7 @@ void FixBalance::rebalance()
if (kspace_flag) force->kspace->setup_grid();
// pending triggers pre_neighbor() to compute final imbalance factor
- // can only be done after atoms migrate in caller's comm->exchange()
+ // can only be done after atoms migrate in comm->exchange()
pending = 1;
}
diff --git a/src/fix_balance.h b/src/fix_balance.h
index 2c08140190..71222a00a1 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -53,6 +53,7 @@ class FixBalance : public Fix {
int itercount; // iteration count of last call to Balance
int kspace_flag; // 1 if KSpace solver defined
int pending;
+ bigint lastbalance; // last timestep balancing was attempted
class Balance *balance;
class Irregular *irregular;
diff --git a/src/imbalance.h b/src/imbalance.h
index 14fd1b59b2..ce7b700b9d 100644
--- a/src/imbalance.h
+++ b/src/imbalance.h
@@ -25,13 +25,13 @@ class Imbalance : protected Pointers {
virtual ~Imbalance() {};
// parse options. return number of arguments consumed (required)
- virtual int options(int narg, char **arg) = 0;
+ virtual int options(int, char **) = 0;
// reinitialize internal data (needed for fix balance) (optional)
- virtual void init() {};
+ virtual void init(int) {};
// compute and apply weight factors to local atom array (required)
- virtual void compute(double *weights) = 0;
+ virtual void compute(double *) = 0;
// print information about the state of this imbalance compute (required)
- virtual void info(FILE *fp) = 0;
+ virtual void info(FILE *) = 0;
// disallow default and copy constructor, assignment operator
// private:
diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp
index 27a7537851..4450390e76 100644
--- a/src/imbalance_time.cpp
+++ b/src/imbalance_time.cpp
@@ -19,9 +19,6 @@
#include "timer.h"
#include "error.h"
-// DEBUG
-#include "update.h"
-
using namespace LAMMPS_NS;
#define BIG 1.0e20
@@ -41,12 +38,18 @@ int ImbalanceTime::options(int narg, char **arg)
}
/* ----------------------------------------------------------------------
- reset last, needed for fix balance caller
+ reset last and timers if necessary
------------------------------------------------------------------------- */
-void ImbalanceTime::init()
+void ImbalanceTime::init(int flag)
{
last = 0.0;
+
+ // flag = 1 if called from FixBalance at start of run
+ // init Timer, so accumulated time not carried over from previous run
+ // should NOT init Timer if called from Balance, it uses time from last run
+
+ if (flag) timer->init();
}
/* -------------------------------------------------------------------- */
@@ -65,15 +68,6 @@ void ImbalanceTime::compute(double *weight)
cost += timer->get_wall(Timer::BOND);
cost += timer->get_wall(Timer::KSPACE);
- /*
- printf("TIME %ld %d %g %g: %g %g %g %g\n",
- update->ntimestep,atom->nlocal,last,cost,
- timer->get_wall(Timer::PAIR),
- timer->get_wall(Timer::NEIGH),
- timer->get_wall(Timer::BOND),
- timer->get_wall(Timer::KSPACE));
- */
-
double maxcost;
MPI_Allreduce(&cost,&maxcost,1,MPI_DOUBLE,MPI_MAX,world);
if (maxcost <= 0.0) return;
diff --git a/src/imbalance_time.h b/src/imbalance_time.h
index 76ba9aa985..8f20cc42a4 100644
--- a/src/imbalance_time.h
+++ b/src/imbalance_time.h
@@ -27,7 +27,7 @@ class ImbalanceTime : public Imbalance {
// parse options, return number of arguments consumed
virtual int options(int, char **);
// reinitialize internal data
- virtual void init();
+ virtual void init(int);
// compute and apply weight factors to local atom array
virtual void compute(double *);
// print information about the state of this imbalance compute
diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp
index a5fd9084e5..394a9af365 100644
--- a/src/imbalance_var.cpp
+++ b/src/imbalance_var.cpp
@@ -45,14 +45,14 @@ int ImbalanceVar::options(int narg, char **arg)
int len = strlen(arg[0]) + 1;
name = new char[len];
memcpy(name,arg[0],len);
- init();
+ init(0);
return 1;
}
/* -------------------------------------------------------------------- */
-void ImbalanceVar::init()
+void ImbalanceVar::init(int flag)
{
id = input->variable->find(name);
if (id < 0) {
diff --git a/src/imbalance_var.h b/src/imbalance_var.h
index 16c59eb0de..d354679c78 100644
--- a/src/imbalance_var.h
+++ b/src/imbalance_var.h
@@ -27,7 +27,7 @@ class ImbalanceVar : public Imbalance {
// parse options. return number of arguments consumed.
virtual int options(int, char **);
// re-initialize internal data, e.g. variable ID
- virtual void init();
+ virtual void init(int);
// compute per-atom imbalance and apply to weight array
virtual void compute(double *);
// print information about the state of this imbalance compute (required)
--
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