Merge pull request #1332 from jrgissing/bond/react-C++11-compliance (14667749) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_bond_react.cpp

+11 −4

Original line number	Diff line number	Diff line
		@@ -1174,13 +1174,16 @@ void FixBondReact::superimpose_algorithm()
		for (int i = 0; i < nreacts; i++) {
		if (reaction_count_total[i] > max_rxn[i]) {
		// let's randomly choose rxns to skip, unbiasedly from local and ghostly
		int local_rxncounts[nprocs];
		int all_localskips[nprocs];
		int *local_rxncounts;
		int *all_localskips;
		memory->create(local_rxncounts,nprocs,"bond/react:local_rxncounts");
		memory->create(all_localskips,nprocs,"bond/react:all_localskips");
		MPI_Gather(&local_rxn_count[i],1,MPI_INT,local_rxncounts,1,MPI_INT,0,world);
		if (me == 0) {
		int overstep = reaction_count_total[i] - max_rxn[i];
		int delta_rxn = reaction_count[i] + ghostly_rxn_count[i];
		int rxn_by_proc[delta_rxn];
		int *rxn_by_proc;
		memory->create(rxn_by_proc,delta_rxn,"bond/react:rxn_by_proc");
		for (int j = 0; j < delta_rxn; j++)
		rxn_by_proc[j] = -1; // corresponds to ghostly
		int itemp = 0;
		@@ -1195,10 +1198,13 @@ void FixBondReact::superimpose_algorithm()
		if (rxn_by_proc[j] == -1) nghostlyskips[i]++;
		else all_localskips[rxn_by_proc[j]]++;
		}
		memory->destroy(rxn_by_proc);
		}
		reaction_count_total[i] = max_rxn[i];
		MPI_Scatter(&all_localskips[0],1,MPI_INT,&nlocalskips[i],1,MPI_INT,0,world);
		MPI_Bcast(&nghostlyskips[i],1,MPI_INT,0,world);
		memory->destroy(local_rxncounts);
		memory->destroy(all_localskips);
		}
		}

		@@ -2170,7 +2176,7 @@ void FixBondReact::update_everything()

		for (int pass = 0; pass < 2; pass++) {
		update_num_mega = 0;
		int iskip[nreacts];
		int *iskip = new int[nreacts];
		for (int i = 0; i < nreacts; i++) iskip[i] = 0;
		if (pass == 0) {
		for (int i = 0; i < local_num_mega; i++) {
		@@ -2191,6 +2197,7 @@ void FixBondReact::update_everything()
		update_num_mega++;
		}
		}
		delete [] iskip;

		// mark to-delete atoms
		for (int i = 0; i < update_num_mega; i++) {

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