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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5659 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-02-15 22:23:45 +00:00
parent ca0e621108
commit 395fb312ff
2 changed files with 11 additions and 1 deletions
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2
src/neighbor.h
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@ -28,6 +28,7 @@ class Neighbor : protected Pointers {
int pgsize; // size of neighbor page int pgsize; // size of neighbor page
int oneatom; // max # of neighbors for one atom int oneatom; // max # of neighbors for one atom
int includegroup; // only build pairwise lists for this group int includegroup; // only build pairwise lists for this group
int build_once; // 1 if only build lists once per run
double skin; // skin distance double skin; // skin distance
double cutneighmin; // min neighbor cutoff for all type pairs double cutneighmin; // min neighbor cutoff for all type pairs
@ -79,7 +80,6 @@ class Neighbor : protected Pointers {
int maxbond,maxangle,maxdihedral,maximproper; // size of bond lists int maxbond,maxangle,maxdihedral,maximproper; // size of bond lists
int maxwt; // max weighting factor applied + 1 int maxwt; // max weighting factor applied + 1
int build_once; // 1 if only build lists once per run
int must_check; // 1 if must check other classes to reneigh int must_check; // 1 if must check other classes to reneigh
int restart_check; // 1 if restart enabled, 0 if no int restart_check; // 1 if restart enabled, 0 if no
int fix_check; // # of fixes that induce reneigh int fix_check; // # of fixes that induce reneigh

10
src/write_restart.cpp
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@ -26,6 +26,7 @@
#include "dihedral.h" #include "dihedral.h"
#include "improper.h" #include "improper.h"
#include "update.h" #include "update.h"
#include "neighbor.h"
#include "domain.h" #include "domain.h"
#include "modify.h" #include "modify.h"
#include "universe.h" #include "universe.h"
@ -119,6 +120,15 @@ void WriteRestart::command(int narg, char **arg)
void WriteRestart::write(char *file) void WriteRestart::write(char *file)
{ {
// special case where reneighboring is not done in integrator
// on timestep restart file is written (due to build_once being set)
// if box is changing, must be reset, else restart file will have
// wrong box size and atoms will be lost when restart file is read
// other calls to pbc and domain and comm are not made,
// b/c they only make sense if reneighboring is actually performed
if (neighbor->build_once) domain->reset_box();
// natoms = sum of nlocal = value to write into restart file // natoms = sum of nlocal = value to write into restart file
// if unequal and thermo lostflag is "error", don't write restart file // if unequal and thermo lostflag is "error", don't write restart file