From 3ce178d43f9d9e9265129cd454726ab613aefbdb Mon Sep 17 00:00:00 2001 From: Steven Strong Date: Fri, 23 Sep 2016 18:12:47 -0600 Subject: [PATCH] now understand how respa works in lammps (cherry picked from commit c829027e83971ad4739578cf413def88818ac40e) --- src/USER-MISC/fix_flow_gauss.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/USER-MISC/fix_flow_gauss.cpp b/src/USER-MISC/fix_flow_gauss.cpp index 373270bf25..9f08088ebc 100644 --- a/src/USER-MISC/fix_flow_gauss.cpp +++ b/src/USER-MISC/fix_flow_gauss.cpp @@ -144,13 +144,13 @@ void FixFlowGauss::setup(int vflag) if (mTot <= 0.0) error->all(FLERR,"Invalid group mass in fix flow/gauss"); - if (strstr(update->integrate_style,"verlet")) - post_force(vflag); - else { + if (strstr(update->integrate_style,"respa")) { ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa); post_force_respa(vflag,ilevel_respa,0); ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa); } + else + post_force(vflag); } /* ---------------------------------------------------------------------- @@ -171,7 +171,6 @@ void FixFlowGauss::post_force(int vflag) int ii,jj; //find the total force on all atoms - //initialize to zero double f_thisProc[3]; for (ii=0; ii<3; ii++)