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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12187 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-07-22 16:01:00 +00:00
parent 4c3539e9ff
commit 1a2996c6a6
1 changed files with 19 additions and 7 deletions
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26
src/update.cpp
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@ -19,6 +19,7 @@
#include "style_integrate.h"
#include "style_minimize.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "force.h"
#include "modify.h"
#include "fix.h"
@ -395,13 +396,6 @@ void Update::reset_timestep(int narg, char **arg)
/* ----------------------------------------------------------------------
reset timestep
set atimestep to new timestep, so future update_time() calls will be correct
trigger reset of timestep for output and for fixes that require it
do not allow any timestep-dependent fixes to be defined
reset eflag/vflag global so nothing will think eng/virial are current
reset invoked flags of computes,
so nothing will think they are current between runs
clear timestep list of computes that store future invocation times
called from rerun command and input script (indirectly)
------------------------------------------------------------------------- */
@ -411,8 +405,14 @@ void Update::reset_timestep(bigint newstep)
if (ntimestep < 0) error->all(FLERR,"Timestep must be >= 0");
if (ntimestep > MAXBIGINT) error->all(FLERR,"Too big a timestep");
// set atimestep to new timestep
// so future update_time() calls will be correct
atimestep = ntimestep;
// trigger reset of timestep for output and for fixes that require it
// do not allow any timestep-dependent fixes to be defined
output->reset_timestep(ntimestep);
for (int i = 0; i < modify->nfix; i++) {
@ -422,8 +422,13 @@ void Update::reset_timestep(bigint newstep)
modify->fix[i]->reset_timestep(ntimestep);
}
// reset eflag/vflag global so no commands will think eng/virial are current
eflag_global = vflag_global = -1;
// reset invoked flags of computes,
// so no commands will think they are current between runs
for (int i = 0; i < modify->ncompute; i++) {
modify->compute[i]->invoked_scalar = -1;
modify->compute[i]->invoked_vector = -1;
@ -432,9 +437,16 @@ void Update::reset_timestep(bigint newstep)
modify->compute[i]->invoked_local = -1;
}
// clear timestep list of computes that store future invocation times
for (int i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->timeflag) modify->compute[i]->clearstep();
// set last_build of all neigh lists to -1 to force rebuild
for (int i = 0; i < neighbor->nlist; i++)
neighbor->lists[i]->last_build = -1;
// NOTE: 7Jun12, adding rerun command, don't think this is required
//for (int i = 0; i < domain->nregion; i++)