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when communicating always communicate global atom ID and convert back

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This commit is contained in:
Axel Kohlmeyer
2020-06-06 11:53:50 -04:00
parent d343d2beb1
commit a1afb8e1da
1 changed files with 7 additions and 12 deletions
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19
src/USER-MISC/fix_orient_eco.cpp
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@ -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);
}
}
}