diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 46478bac07..c1c0c19be3 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -398,6 +398,20 @@ int AtomVecAngle::pack_border_vel(int n, int *list, double *buf, dz = pbc[2]; } if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = tag[j]; + buf[m++] = type[j]; + buf[m++] = mask[j]; + buf[m++] = molecule[j]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; dvz = pbc[2]*h_rate[2]; @@ -420,7 +434,6 @@ int AtomVecAngle::pack_border_vel(int n, int *list, double *buf, buf[m++] = v[j][2]; } } - } else { } } return m; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 1672541b62..770718f958 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -281,9 +281,6 @@ int AtomVecMolecular::pack_comm_vel(int n, int *list, double *buf, dz = pbc[2]*domain->zprd; } if (!deform_vremap) { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = x[j][0] + dx; @@ -294,6 +291,9 @@ int AtomVecMolecular::pack_comm_vel(int n, int *list, double *buf, buf[m++] = v[j][2]; } } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = x[j][0] + dx;