diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp index d372d607e8..89ff3d8e4e 100644 --- a/src/BOCS/fix_bocs.cpp +++ b/src/BOCS/fix_bocs.cpp @@ -1100,7 +1100,12 @@ void FixBocs::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/) nve_x(); if (pstat_flag) remap(); } +} +/* ---------------------------------------------------------------------- */ + +void FixBocs::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/BOCS/fix_bocs.h b/src/BOCS/fix_bocs.h index 4edf670fa5..69b32d4cd0 100644 --- a/src/BOCS/fix_bocs.h +++ b/src/BOCS/fix_bocs.h @@ -37,6 +37,7 @@ class FixBocs : 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(); diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp index 9f9bcada78..475a81e843 100644 --- a/src/DRUDE/fix_tgnh_drude.cpp +++ b/src/DRUDE/fix_tgnh_drude.cpp @@ -589,6 +589,7 @@ int FixTGNHDrude::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; @@ -1023,7 +1024,12 @@ void FixTGNHDrude::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloo nve_x(); if (pstat_flag) remap(); } +} +/* ---------------------------------------------------------------------- */ + +void FixTGNHDrude::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/DRUDE/fix_tgnh_drude.h b/src/DRUDE/fix_tgnh_drude.h index 3549317655..617a99f856 100644 --- a/src/DRUDE/fix_tgnh_drude.h +++ b/src/DRUDE/fix_tgnh_drude.h @@ -28,6 +28,7 @@ class FixTGNHDrude : public Fix { virtual void setup(int); virtual void initial_integrate(int); virtual void final_integrate(); + void pre_force_respa(int, int, int); void initial_integrate_respa(int, int, int); void final_integrate_respa(int, int); virtual void pre_exchange(); diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index 2390872631..e58632635f 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -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 diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index 1348b1bce4..80122ad0ac 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -35,6 +35,7 @@ class FixNPTCauchy : 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(); 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();