diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 1974fe92ca..ea6cb956b0 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -18,6 +18,7 @@ #include "atom.h" #include "atom_vec.h" #include "comm.h" +#include "modify.h" #include "domain.h" #include "lattice.h" #include "region.h" @@ -45,6 +46,9 @@ void CreateAtoms::command(int narg, char **arg) { if (domain->box_exist == 0) error->all("Create_atoms command before simulation box is defined"); + if (modify->nfix_restart_peratom) + error->all("Cannot create_atoms after " + "reading restart file with per-atom info"); // parse arguments diff --git a/src/modify.h b/src/modify.h index 56988e2df0..ab1421dde4 100644 --- a/src/modify.h +++ b/src/modify.h @@ -28,9 +28,10 @@ class Modify : protected Pointers { int n_initial_integrate_respa,n_post_integrate_respa; int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa; int n_min_pre_exchange,n_min_post_force,n_min_energy; - int nfix_restart_peratom; int restart_pbc_any; // 1 if any fix sets restart_pbc + int nfix_restart_global; // stored fix global info from restart file + int nfix_restart_peratom; // stored fix peratom info from restart file class Fix **fix; // list of fixes int *fmask; // bit mask for when each fix is applied @@ -96,6 +97,7 @@ class Modify : protected Pointers { double memory_usage(); private: + // lists of fixes to apply at different stages of timestep int *list_initial_integrate,*list_post_integrate; @@ -112,13 +114,12 @@ class Modify : protected Pointers { int n_timeflag; // list of computes that store time invocation int *list_timeflag; - int nfix_restart_global; - char **id_restart_global; - char **style_restart_global; + char **id_restart_global; // stored fix global info + char **style_restart_global; // from read-in restart file char **state_restart_global; - char **id_restart_peratom; - char **style_restart_peratom; + char **id_restart_peratom; // stored fix peratom info + char **style_restart_peratom; // from read-in restart file int *index_restart_peratom; int index_permanent; // fix/compute index returned to library call