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pair TIP4P bug fix for cutoffs >> box size

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This commit is contained in:
Steve Plimpton
2017-01-06 09:57:27 -07:00
parent 62dea1bb63
commit f6a819580c
45 changed files with 663 additions and 416 deletions
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10
src/respa.cpp
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@ -44,8 +44,10 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg),
step(NULL), loop(NULL), hybrid_level(NULL), hybrid_compute(NULL), newton(NULL), fix_respa(NULL)
Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
Integrate(lmp, narg, arg),
step(NULL), loop(NULL), hybrid_level(NULL), hybrid_compute(NULL),
newton(NULL), fix_respa(NULL)
{
nhybrid_styles = 0;
if (narg < 1) error->all(FLERR,"Illegal run_style respa command");
@ -473,7 +475,7 @@ void Respa::setup()
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
}
modify->pre_reverse(eflag,vflag);
modify->setup_pre_reverse(eflag,vflag);
if (newton[ilevel]) comm->reverse_comm();
copy_f_flevel(ilevel);
}
@ -549,7 +551,7 @@ void Respa::setup_minimal(int flag)
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
}
modify->pre_reverse(eflag,vflag);
modify->setup_pre_reverse(eflag,vflag);
if (newton[ilevel]) comm->reverse_comm();
copy_f_flevel(ilevel);
}