adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh (02bfa898) · Commits · 郑智淋 / lammps

examples/balance/in.balance.bond.fast

+1 −1

Original line number	Diff line number	Diff line
		@@ -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

examples/balance/in.balance.clock.dynamic

+0 −1

Original line number	Diff line number	Diff line
		@@ -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

src/balance.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -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);
		}

		/* ----------------------------------------------------------------------

src/balance.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -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);

src/fix_balance.cpp

+17 −3

Original line number	Diff line number	Diff line
		@@ -26,6 +26,7 @@
		#include "modify.h"
		#include "fix_store.h"
		#include "rcb.h"
		#include "timer.h"
		#include "error.h"

		using namespace LAMMPS_NS;
		@@ -113,6 +114,7 @@ FixBalance::FixBalance(LAMMPS lmp, int narg, char *arg) :
		// only force reneighboring if nevery > 0

		if (nevery) force_reneighbor = 1;
		lastbalance = -1;

		// compute initial outputs

		@@ -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;
		}

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