ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4480 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2010-08-12 13:56:44 +00:00
parent b7ef4596b9
commit 42d50bb8fa
2 changed files with 11 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/create_atoms.cpp
View File

@ -18,6 +18,7 @@
#include "atom.h" #include "atom.h"
#include "atom_vec.h" #include "atom_vec.h"
#include "comm.h" #include "comm.h"
#include "modify.h"
#include "domain.h" #include "domain.h"
#include "lattice.h" #include "lattice.h"
#include "region.h" #include "region.h"
@ -45,6 +46,9 @@ void CreateAtoms::command(int narg, char **arg)
{ {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Create_atoms command before simulation box is defined"); 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 // parse arguments

13
src/modify.h
View File

@ -28,9 +28,10 @@ class Modify : protected Pointers {
int n_initial_integrate_respa,n_post_integrate_respa; int n_initial_integrate_respa,n_post_integrate_respa;
int n_pre_force_respa,n_post_force_respa,n_final_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 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 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 class Fix **fix; // list of fixes
int *fmask; // bit mask for when each fix is applied int *fmask; // bit mask for when each fix is applied
@ -96,6 +97,7 @@ class Modify : protected Pointers {
double memory_usage(); double memory_usage();
private: private:
// lists of fixes to apply at different stages of timestep // lists of fixes to apply at different stages of timestep
int *list_initial_integrate,*list_post_integrate; 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 n_timeflag; // list of computes that store time invocation
int *list_timeflag; int *list_timeflag;
int nfix_restart_global; char **id_restart_global; // stored fix global info
char **id_restart_global; char **style_restart_global; // from read-in restart file
char **style_restart_global;
char **state_restart_global; char **state_restart_global;
char **id_restart_peratom; char **id_restart_peratom; // stored fix peratom info
char **style_restart_peratom; char **style_restart_peratom; // from read-in restart file
int *index_restart_peratom; int *index_restart_peratom;
int index_permanent; // fix/compute index returned to library call int index_permanent; // fix/compute index returned to library call