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bug fixes to make a series of test inputs run correctly

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This commit is contained in:
Steve Plimpton
2021-12-08 16:44:51 -07:00
parent 26492b13d5
commit d4149e9139
8 changed files with 342 additions and 160 deletions
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26
src/update.cpp
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@ -458,7 +458,7 @@ Min *Update::minimize_creator(LAMMPS *lmp)
}
/* ----------------------------------------------------------------------
reset timestep as called from input script
reset timestep called from input script
------------------------------------------------------------------------- */
void Update::reset_timestep(int narg, char **arg)
@ -470,24 +470,32 @@ void Update::reset_timestep(int narg, char **arg)
/* ----------------------------------------------------------------------
reset timestep
called from rerun command and input script (indirectly)
called from input script (indirectly) or rerun command
------------------------------------------------------------------------- */
void Update::reset_timestep(bigint newstep)
{
if (newstep < 0) error->all(FLERR,"Timestep must be >= 0");
bigint oldstep = ntimestep;
ntimestep = newstep;
if (ntimestep < 0) error->all(FLERR,"Timestep must be >= 0");
// set atimestep to new timestep
// so future update_time() calls will be correct
// if newstep >= oldstep, update simulation time accordingly
// if newstep < oldstep, zero simulation time
atimestep = ntimestep;
if (newstep >= oldstep) update_time();
// trigger reset of timestep for output
// do not allow any timestep-dependent fixes to be already defined
if (newstep < oldstep) {
atime = 0.0;
atimestep = newstep;
}
// changes to output that depend on timestep
output->reset_timestep(ntimestep);
// do not allow timestep-dependent fixes to be defined
for (const auto &ifix : modify->get_fix_list())
if (ifix->time_depend)
error->all(FLERR, "Cannot reset timestep with time-dependent fix {} defined",ifix->style);
@ -508,7 +516,7 @@ void Update::reset_timestep(bigint newstep)
if (icompute->timeflag) icompute->clearstep();
}
// Neighbor Bin/Stencil/Pair classes store timestamps that need to be cleared
// neighbor Bin/Stencil/Pair classes store timestamps that need to be cleared
neighbor->reset_timestep(ntimestep);
}