Merge pull request #1760 from lammps/fix-dummy (6913e3a6) · Commits · 郑智淋 / lammps

src/GRANULAR/pair_gran_hooke_history.cpp

+25 −7

Original line number	Diff line number	Diff line
		@@ -24,6 +24,7 @@
		#include "update.h"
		#include "modify.h"
		#include "fix.h"
		#include "fix_dummy.h"
		#include "fix_neigh_history.h"
		#include "comm.h"
		#include "neighbor.h"
		@@ -43,7 +44,6 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp)
		no_virial_fdotr_compute = 1;
		history = 1;
		size_history = 3;
		fix_history = NULL;

		single_extra = 10;
		svector = new double[10];
		@@ -60,6 +60,19 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp)
		// keep default behavior of history[i][j] = -history[j][i]

		nondefault_history_transfer = 0;

		// create dummy fix as placeholder for FixNeighHistory
		// this is so final order of Modify:fix will conform to input script

		fix_history = NULL;

		char *fixarg = new char[3];
		fixarg[0] = (char *) "NEIGH_HISTORY_HH_DUMMY";
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "DUMMY";
		modify->add_fix(3,fixarg,1);
		delete [] fixarg;
		fix_dummy = (FixDummy *) modify->fix[modify->nfix-1];
		}

		/* ---------------------------------------------------------------------- */
		@@ -69,7 +82,9 @@ PairGranHookeHistory::~PairGranHookeHistory()
		if (copymode) return;

		delete [] svector;
		if (fix_history) modify->delete_fix("NEIGH_HISTORY");

		if (!fix_history) modify->delete_fix("NEIGH_HISTORY_HH_DUMMY");
		else modify->delete_fix("NEIGH_HISTORY_HH");

		if (allocated) {
		memory->destroy(setflag);
		@@ -412,19 +427,22 @@ void PairGranHookeHistory::init_style()

		dt = update->dt;

		// if first init, create Fix needed for storing shear history
		// if history is stored and first init, create Fix to store history
		// it replaces FixDummy, created in the constructor
		// this is so its order in the fix list is preserved

		if (history && fix_history == NULL) {
		char dnumstr[16];
		sprintf(dnumstr,"%d",size_history);
		char *fixarg = new char[4];
		fixarg[0] = (char *) "NEIGH_HISTORY";
		fixarg[0] = (char *) "NEIGH_HISTORY_HH";
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "NEIGH_HISTORY";
		fixarg[3] = dnumstr;
		modify->add_fix(4,fixarg,1);
		modify->replace_fix("NEIGH_HISTORY_HH_DUMMY",4,fixarg,1);
		delete [] fixarg;
		fix_history = (FixNeighHistory *) modify->fix[modify->nfix-1];
		int ifix = modify->find_fix("NEIGH_HISTORY_HH");
		fix_history = (FixNeighHistory *) modify->fix[ifix];
		fix_history->pair = this;
		}

		@@ -491,7 +509,7 @@ void PairGranHookeHistory::init_style()
		// set fix which stores history info

		if (history) {
		int ifix = modify->find_fix("NEIGH_HISTORY");
		int ifix = modify->find_fix("NEIGH_HISTORY_HH");
		if (ifix < 0) error->all(FLERR,"Could not find pair fix neigh history ID");
		fix_history = (FixNeighHistory *) modify->fix[ifix];
		}

src/GRANULAR/pair_gran_hooke_history.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -56,6 +56,7 @@ class PairGranHookeHistory : public Pair {

		int size_history;

		class FixDummy *fix_dummy;
		class FixNeighHistory *fix_history;

		// storage of rigid body masses for use in granular interactions

src/GRANULAR/pair_granular.cpp

+33 −15

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		@@ -25,6 +26,7 @@ See the README file in the top-level LAMMPS directory.
		#include "update.h"
		#include "modify.h"
		#include "fix.h"
		#include "fix_dummy.h"
		#include "fix_neigh_history.h"
		#include "comm.h"
		#include "neighbor.h"
		@@ -62,7 +64,6 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
		{
		single_enable = 1;
		no_virial_fdotr_compute = 1;
		fix_history = NULL;

		single_extra = 12;
		svector = new double[single_extra];
		@@ -90,6 +91,19 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
		nondefault_history_transfer = 0;
		tangential_history_index = 0;
		roll_history_index = twist_history_index = 0;

		// create dummy fix as placeholder for FixNeighHistory
		// this is so final order of Modify:fix will conform to input script

		fix_history = NULL;

		char *fixarg = new char[3];
		fixarg[0] = (char *) "NEIGH_HISTORY_GRANULAR_DUMMY";
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "DUMMY";
		modify->add_fix(3,fixarg,1);
		delete [] fixarg;
		fix_dummy = (FixDummy *) modify->fix[modify->nfix-1];
		}

		/* ---------------------------------------------------------------------- */
		@@ -97,7 +111,9 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
		PairGranular::~PairGranular()
		{
		delete [] svector;
		if (fix_history) modify->delete_fix("NEIGH_HISTORY");

		if (!fix_history) modify->delete_fix("NEIGH_HISTORY_GRANULAR_DUMMY");
		else modify->delete_fix("NEIGH_HISTORY_GRANULAR");

		if (allocated) {
		memory->destroy(setflag);
		@@ -1021,20 +1037,22 @@ void PairGranular::init_style()

		dt = update->dt;

		// if history is stored:
		// if first init, create Fix needed for storing history
		// if history is stored and first init, create Fix to store history
		// it replaces FixDummy, created in the constructor
		// this is so its order in the fix list is preserved

		if (use_history && fix_history == NULL) {
		char dnumstr[16];
		sprintf(dnumstr,"%d",size_history);
		char *fixarg = new char[4];
		fixarg[0] = (char *) "NEIGH_HISTORY";
		fixarg[0] = (char *) "NEIGH_HISTORY_GRANULAR";
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "NEIGH_HISTORY";
		fixarg[3] = dnumstr;
		modify->add_fix(4,fixarg,1);
		modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",4,fixarg,1);
		delete [] fixarg;
		fix_history = (FixNeighHistory *) modify->fix[modify->nfix-1];
		int ifix = modify->find_fix("NEIGH_HISTORY_GRANULAR");
		fix_history = (FixNeighHistory *) modify->fix[ifix];
		fix_history->pair = this;
		}

		@@ -1104,7 +1122,7 @@ void PairGranular::init_style()
		// set fix which stores history info

		if (size_history > 0) {
		int ifix = modify->find_fix("NEIGH_HISTORY");
		int ifix = modify->find_fix("NEIGH_HISTORY_GRANULAR");
		if (ifix < 0) error->all(FLERR,"Could not find pair fix neigh history ID");
		fix_history = (FixNeighHistory *) modify->fix[ifix];
		}

src/GRANULAR/pair_granular.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -51,6 +51,7 @@ class PairGranular : public Pair {
		double maxrad_dynamic,maxrad_frozen;
		double **cut;

		class FixDummy *fix_dummy;
		class FixNeighHistory *fix_history;

		// storage of rigid body masses for use in granular interactions

src/KOKKOS/fix_neigh_history_kokkos.cpp

+12 −0

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "neigh_list_kokkos.h"
		#include "pair_kokkos.h"
		#include "comm.h"
		#include "modify.h"

		using namespace LAMMPS_NS;

		@@ -69,6 +70,17 @@ void FixNeighHistoryKokkos<DeviceType>::init()
		{
		if (atomKK->tag_enable == 0)
		error->all(FLERR,"Neighbor history requires atoms have IDs");

		// this fix must come before any fix which migrates atoms in its pre_exchange()
		// b/c this fix's pre_exchange() creates per-atom data structure
		// that data must be current for atom migration to carry it along

		for (int i = 0; i < modify->nfix; i++) {
		if (modify->fix[i] == this) break;
		if (modify->fix[i]->pre_exchange_migrate)
		error->all(FLERR,"Fix neigh_history comes after a fix which "
		"migrates atoms in pre_exchange");
		}
		}

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

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