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Fixed RESPA/kspace/barostat bug in BOCS, DRUDE, and USER-MISC

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This commit is contained in:
Charlles Abreu
2021-07-18 16:22:25 -03:00
parent fa7ae99511
commit 8ed608abbf
6 changed files with 20 additions and 0 deletions
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6
src/USER-MISC/fix_npt_cauchy.cpp
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@ -671,6 +671,7 @@ int FixNPTCauchy::setmask()
mask |= INITIAL_INTEGRATE;
mask |= FINAL_INTEGRATE;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= PRE_FORCE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
if (pre_exchange_flag) mask |= PRE_EXCHANGE;
return mask;
@ -1032,7 +1033,12 @@ void FixNPTCauchy::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloo
nve_x();
if (pstat_flag) remap();
}
}
/* ---------------------------------------------------------------------- */
void FixNPTCauchy::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/)
{
// if barostat, redo KSpace coeffs at outermost level,
// since volume has changed