(01db59be) · Commits · 郑智淋 / lammps

src/REPLICA/prd.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -431,7 +431,7 @@ void PRD::dephase()
		timer->barrier_start(TIME_LOOP);

		for (int i = 0; i < n_dephase; i++) {
		int seed = static_cast<int> (random_dephase->uniform() * MAXINT32);
		int seed = static_cast<int> (random_dephase->uniform() * MAXSMALLINT);
		if (seed == 0) seed = 1;
		velocity->create(temp_dephase,seed);
		update->integrate->run(t_dephase);

+5 −3

Original line number	Diff line number	Diff line
		@@ -67,9 +67,11 @@ DumpXTC::DumpXTC(LAMMPS lmp, int narg, char *arg) : Dump(lmp, narg, arg)

		// allocate global array for atom coords

		if (igroup == 0) natoms = static_cast<int> (atom->natoms);
		else natoms = static_cast<int> (group->count(igroup));
		if (natoms <= 0) error->all("Invalid natoms for dump xtc");
		bigint n;
		if (igroup == 0) n = static_cast<int> (atom->natoms);
		else n = static_cast<int> (group->count(igroup));
		if (n > MAXSMALLINT) error->all("Too many atoms for dump xtc");
		natoms = n;

		coords = (float ) memory->smalloc(3natoms*sizeof(float),"dump:coords");

+2 −2

Original line number	Diff line number	Diff line
		@@ -604,7 +604,7 @@ bigint ComputeReduce::count(int m)
		} else if (flavor[m] == LOCAL) {
		bigint ncount = compute->size_local_rows;
		bigint ncountall;
		MPI_Allreduce(&ncount,&ncountall,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
		MPI_Allreduce(&ncount,&ncountall,1,MPI_LMP_BIGINT,MPI_SUM,world);
		return ncountall;
		}
		} else if (which[m] == FIX) {
		@@ -614,7 +614,7 @@ bigint ComputeReduce::count(int m)
		} else if (flavor[m] == LOCAL) {
		bigint ncount = fix->size_local_rows;
		bigint ncountall;
		MPI_Allreduce(&ncount,&ncountall,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
		MPI_Allreduce(&ncount,&ncountall,1,MPI_LMP_BIGINT,MPI_SUM,world);
		return ncountall;
		}
		} else if (which[m] == VARIABLE)

+3 −3

Original line number	Diff line number	Diff line
		@@ -169,7 +169,7 @@ void CreateAtoms::command(int narg, char **arg)
		// new total # of atoms

		bigint nblocal = atom->nlocal;
		MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
		MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);

		// print status

		@@ -185,8 +185,8 @@ void CreateAtoms::command(int narg, char **arg)
		// if global map exists, reset it
		// if a molecular system, set nspecial to 0 for new atoms

		if (atom->natoms > MAXINT32) atom->tag_enable = 0;
		if (atom->natoms <= MAXINT32) atom->tag_extend();
		if (atom->natoms > MAXTAGINT) atom->tag_enable = 0;
		if (atom->natoms <= MAXTAGINT) atom->tag_extend();

		if (atom->map_style) {
		atom->nghost = 0;

+1 −1

Original line number	Diff line number	Diff line
		@@ -93,7 +93,7 @@ void DeleteAtoms::command(int narg, char **arg)
		// set nghost to 0 so old ghosts of deleted atoms won't be mapped

		bigint nblocal = atom->nlocal;
		MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
		MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
		if (atom->map_style) {
		atom->nghost = 0;
		atom->map_init();