diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 40940977a6..c906000ec5 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -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 diff --git a/src/fix_nh.h b/src/fix_nh.h index ef541a0e05..1ec6bec2f8 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -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();