(b942af38) · Commits · 郑智淋 / lammps

src/fix_evaporate.cpp

+15 −8

Original line number	Diff line number	Diff line
		@@ -49,8 +49,10 @@ FixEvaporate::FixEvaporate(LAMMPS lmp, int narg, char *arg) :
		strcpy(idregion,arg[5]);
		int seed = atoi(arg[6]);

		if (nevery <= 0 \|\| nflux <= 0) error->all(FLERR,"Illegal fix evaporate command");
		if (iregion == -1) error->all(FLERR,"Region ID for fix evaporate does not exist");
		if (nevery <= 0 \|\| nflux <= 0)
		error->all(FLERR,"Illegal fix evaporate command");
		if (iregion == -1)
		error->all(FLERR,"Region ID for fix evaporate does not exist");
		if (seed <= 0) error->all(FLERR,"Illegal fix evaporate command");

		// random number generator, same for all procs
		@@ -149,7 +151,8 @@ void FixEvaporate::init()
		}

		if (molflag && atom->molecule_flag == 0)
		error->all(FLERR,"Fix evaporate molecule requires atom attribute molecule");
		error->all(FLERR,
		"Fix evaporate molecule requires atom attribute molecule");
		}

		/* ----------------------------------------------------------------------
		@@ -178,10 +181,11 @@ void FixEvaporate::pre_exchange()
		// ncount = # of deletable atoms in region that I own
		// nall = # on all procs
		// nbefore = # on procs before me
		// list[ncount] = list of local indices
		// list[ncount] = list of local indices of atoms I can delete

		double **x = atom->x;
		int *mask = atom->mask;
		int *tag = atom->tag;
		int nlocal = atom->nlocal;

		int ncount = 0;
		@@ -229,7 +233,7 @@ void FixEvaporate::pre_exchange()
		// keep ndel,ndeltopo,ncount,nall,nbefore current after each mol deletion

		} else {
		int me,proc,iatom,imolecule,ndelone;
		int me,proc,iatom,imolecule,ndelone,ndelall;
		int *molecule = atom->molecule;

		ndeltopo[0] = ndeltopo[1] = ndeltopo[2] = ndeltopo[3] = 0;
		@@ -249,6 +253,7 @@ void FixEvaporate::pre_exchange()
		// bcast mol ID to delete all atoms from
		// if mol ID > 0, delete any atom in molecule and decrement counters
		// if mol ID == 0, delete single iatom
		// be careful to delete correct # of bond,angle,etc for newton on or off

		MPI_Allreduce(&me,&proc,1,MPI_INT,MPI_MAX,world);
		MPI_Bcast(&imolecule,1,MPI_INT,proc,world);
		@@ -262,8 +267,7 @@ void FixEvaporate::pre_exchange()
		if (force->newton_bond) ndeltopo[0] += atom->num_bond[i];
		else {
		for (j = 0; j < atom->num_bond[i]; j++) {
		m = atom->map(atom->bond_atom[i][j]);
		if (m >= 0 && m < nlocal) ndeltopo[0]++;
		if (tag[i] < atom->bond_atom[i][j]) ndeltopo[0]++;
		}
		}
		}
		@@ -312,8 +316,11 @@ void FixEvaporate::pre_exchange()
		}

		// update ndel,ncount,nall,nbefore
		// ndelall is total atoms deleted on this iteration
		// ncount is already correct, so resum to get nall and nbefore

		MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(&ndelone,&ndelall,1,MPI_INT,MPI_SUM,world);
		ndel += ndelall;
		MPI_Allreduce(&ncount,&nall,1,MPI_INT,MPI_SUM,world);
		MPI_Scan(&ncount,&nbefore,1,MPI_INT,MPI_SUM,world);
		nbefore -= ncount;

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