when communicating always communicate global atom ID and convert back (a1afb8e1) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_orient_eco.cpp

+7 −12

Original line number	Diff line number	Diff line
		@@ -57,9 +57,7 @@ static const char cite_fix_orient_eco[] =
		struct FixOrientECO::Nbr {
		public:
		int n; // # of neighbors
		tagint id[FIX_ORIENT_ECO_MAX_NEIGH]; // IDs of each neighbor
		// if center atom is owned, these are local IDs
		// if center atom is ghost, these are global IDs
		int id[FIX_ORIENT_ECO_MAX_NEIGH]; // IDs of each neighbor
		double duchi; // potential derivative
		double delta[FIX_ORIENT_ECO_MAX_NEIGH][3]; // difference vectors
		double real_phi[2][3]; // real part of wave function
		@@ -203,6 +201,7 @@ void FixOrientECO::init() {
		neighbor->requests[irequest]->fix = 1;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;
		neighbor->requests[irequest]->ghost = 1;
		}

		/* ---------------------------------------------------------------------- */
		@@ -293,7 +292,7 @@ void FixOrientECO::post_force(int /* vflag */) {
		if (n >= FIX_ORIENT_ECO_MAX_NEIGH) {
		error->one(FLERR, "Fix orient/eco maximal number of neighbors exceeded");
		}
		nbr[i].id[n] = static_cast<tagint> (j);
		nbr[i].id[n] = j;
		nbr[i].delta[n][0] = dx;
		nbr[i].delta[n][1] = dy;
		nbr[i].delta[n][2] = dz;
		@@ -372,7 +371,7 @@ void FixOrientECO::post_force(int /* vflag */) {
		double gradient_ii_sin[2][3][3]; // gradient ii sine term
		double gradient_ij_vec[2][3][3]; // gradient ij vector term
		double gradient_ij_sca[2][3]; // gradient ij scalar term
		tagint idj; // stores id of neighbor j
		int idj; // stores id of neighbor j
		double weight_gradient_prefactor; // gradient prefactor
		double weight_gradient[3]; // gradient of weight
		double cos_scalar_product; // cosine of scalar product
		@@ -475,7 +474,6 @@ double FixOrientECO::compute_scalar() {
		int FixOrientECO::pack_forward_comm(int n, int list, double buf,
		int /* pbc_flag /, int /* pbc */) {
		int ii, i, jj, j, k, num;
		tagint id;

		tagint *tag = atom->tag;
		int nlocal = atom->nlocal;
		@@ -502,12 +500,8 @@ int FixOrientECO::pack_forward_comm(int n, int list, double buf,
		buf[m++] = nbr[k].delta[j][2];

		// id stored in buf needs to be global ID
		// if k is a local atom, it stores local IDs, so convert to global
		// if k is a ghost atom (already comm'd), its IDs are already global

		id = ubuf(nbr[k].id[j]).i;
		if (k < nlocal) id = ubuf(tag[id]).i;
		buf[m++] = id;
		buf[m++] =ubuf(tag[nbr[k].id[j]]).i;
		}
		}

		@@ -538,7 +532,8 @@ void FixOrientECO::unpack_forward_comm(int n, int first, double *buf) {
		nbr[i].delta[j][0] = buf[m++];
		nbr[i].delta[j][1] = buf[m++];
		nbr[i].delta[j][2] = buf[m++];
		nbr[i].id[j] = ubuf(buf[m++]).i;
		// convert from global to local id
		nbr[i].id[j] = atom->map(ubuf(buf[m++]).i);
		}
		}
		}

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