reaxc: Fixes to allow multiple object instances (b93d9e6f) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -143,7 +143,7 @@ template<class DeviceType>
		void PairReaxCKokkos<DeviceType>::init_style()
		{
		PairReaxC::init_style();
		if (fix_reax) modify->delete_fix("REAXC"); // not needed in the Kokkos version
		if (fix_reax) modify->delete_fix(fix_id.c_str()); // not needed in the Kokkos version
		fix_reax = NULL;

		// irequest = neigh request made by parent class
		@@ -340,6 +340,7 @@ void PairReaxCKokkos<DeviceType>::init_md()
		{
		// init_taper()
		F_FLOAT d1, d7, swa, swa2, swa3, swb, swb2, swb3;
		LR_lookup_table ** & LR = system->LR;

		swa = control->nonb_low;
		swb = control->nonb_cut;
		@@ -437,6 +438,7 @@ int PairReaxCKokkos<DeviceType>::Init_Lookup_Tables()
		double dr;
		double h, fh, fvdw, fele, fCEvd, fCEclmb;
		double v0_vdw, v0_ele, vlast_vdw, vlast_ele;
		LR_lookup_table ** & LR = system->LR;

		/* initializations */
		v0_vdw = 0;
		@@ -541,6 +543,7 @@ void PairReaxCKokkos<DeviceType>::Deallocate_Lookup_Tables()
		{
		int i, j;
		int ntypes;
		LR_lookup_table ** & LR = system->LR;

		ntypes = atom->ntypes;

+7 −2

Original line number	Diff line number	Diff line
		@@ -33,6 +33,8 @@
		High Performance Computing Applications, to appear.
		------------------------------------------------------------------------- */

		#include <sstream>

		#include "pair_reaxc_omp.h"
		#include "atom.h"
		#include "update.h"
		@@ -97,6 +99,10 @@ PairReaxCOMP::PairReaxCOMP(LAMMPS *lmp) : PairReaxC(lmp), ThrOMP(lmp, THR_PAIR)

		num_nbrs_offset = NULL;

		std::stringstream ss;
		ss << "REAXC_COMP_" << std::dec << Pair::instance_me;
		fix_id = ss.str();

		#ifdef OMP_TIMING
		for (int i=0;i<LASTTIMINGINDEX;i++) {
		ompTimingData[i] = 0;
		@@ -373,7 +379,7 @@ void PairReaxCOMP::init_style( )

		if (fix_reax == NULL) {
		char *fixarg = new char[3];
		fixarg[0] = (char *) "REAXC";
		fixarg[0] = (char *) fix_id.c_str();
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "REAXC";
		modify->add_fix(3,fixarg);
		@@ -643,4 +649,3 @@ void PairReaxCOMP::FindBond()
		}
		}
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -76,6 +76,7 @@ class PairReaxCOMP : public PairReaxC, public ThrOMP {
		}

		protected:
		std::string fix_id;
		virtual void setup();
		virtual void write_reax_atoms();
		virtual int estimate_reax_lists();

+1 −0

Original line number	Diff line number	Diff line
		@@ -281,6 +281,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system system,control_params contro
		int tid = 0;
		#endif
		long froffset = (system->N * tid);
		LR_lookup_table ** & LR = system->LR;

		class PairReaxCOMP *pair_reax_ptr;
		pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);

+8 −2

Original line number	Diff line number	Diff line
		@@ -20,6 +20,8 @@
		Hybrid and hybrid/overlay compatibility added by Ray Shan (Sandia)
		------------------------------------------------------------------------- */

		#include <sstream>

		#include "pair_reaxc.h"
		#include "atom.h"
		#include "update.h"
		@@ -74,6 +76,10 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
		manybody_flag = 1;
		ghostneigh = 1;

		std::stringstream ss;
		ss << "REAXC_" << std::dec << Pair::instance_me;
		fix_id = ss.str();

		system = (reax_system *)
		memory->smalloc(sizeof(reax_system),"reax:system");
		memset(system,0,sizeof(reax_system));
		@@ -135,7 +141,7 @@ PairReaxC::~PairReaxC()
		{
		if (copymode) return;

		if (fix_reax) modify->delete_fix("REAXC");
		if (fix_reax) modify->delete_fix(fix_id.c_str());

		if (setup_flag) {
		Close_Output_Files( system, control, out_control, mpi_data );
		@@ -412,7 +418,7 @@ void PairReaxC::init_style( )

		if (fix_reax == NULL) {
		char *fixarg = new char[3];
		fixarg[0] = (char *) "REAXC";
		fixarg[0] = (char *) fix_id.c_str();
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "REAXC";
		modify->add_fix(3,fixarg);