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Fixed bug in fix np[ht] with runstyle respa

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This commit is contained in:
Charlles Abreu
2021-07-18 12:48:05 -03:00
parent 95792ac928
commit fa7ae99511
2 changed files with 7 additions and 0 deletions
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6
src/fix_nh.cpp
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@ -635,6 +635,7 @@ int FixNH::setmask()
mask |= FINAL_INTEGRATE;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
mask |= PRE_FORCE_RESPA;
if (pre_exchange_flag) mask |= PRE_EXCHANGE;
return mask;
}
@ -1006,7 +1007,12 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
nve_x();
if (pstat_flag) remap();
}
}
/* ---------------------------------------------------------------------- */
void FixNH::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/)
{
// if barostat, redo KSpace coeffs at outermost level,
// since volume has changed

1
src/fix_nh.h
View File

@ -28,6 +28,7 @@ class FixNH : public Fix {
virtual void initial_integrate(int);
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void pre_force_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();
double compute_scalar();