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adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh

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Steve Plimpton
2016-10-05 15:46:20 -06:00
parent 030df745bc
commit 02bfa898ee
11 changed files with 40 additions and 31 deletions
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20
src/fix_balance.cpp
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@ -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;
}