diff --git a/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp b/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp index 1e2c620ea83406026c17e6e10ec25f80b880ba70..d4bb5960fb564e760c7372ebb56cce5d280a3cd2 100644 --- a/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp +++ b/patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp @@ -1055,7 +1055,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], /* PLUMED HREX */ gmx_bool bHREX; - bHREX= repl_ex_nst > 0 && (step>0) && !bLastStep && do_per_step(step,repl_ex_nst) && plumed_hrex; + bHREX = bDoReplEx && plumed_hrex; if(plumedswitch) if(bHREX){ gmx_enerdata_t *hrex_enerd; @@ -1249,6 +1249,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], if(pversion>3) plumed_cmd(plumedmain,"doCheckPoint",&checkp); plumed_cmd(plumedmain,"setForces",&f[0][0]); plumed_cmd(plumedmain,"isEnergyNeeded",&plumedNeedsEnergy); + if(plumedNeedsEnergy) force_flags |= (GMX_FORCE_ENERGY | GMX_FORCE_VIRIAL); clear_mat(plumed_vir); plumed_cmd(plumedmain,"setVirial",&plumed_vir[0][0]); } @@ -1270,11 +1271,9 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], msmul(plumed_vir,0.5,plumed_vir); m_add(force_vir,plumed_vir,force_vir); } - if ((repl_ex_nst > 0) && (step > 0) && !bLastStep && - do_per_step(step,repl_ex_nst)) plumed_cmd(plumedmain,"GREX savePositions",NULL); + if(bDoReplEx) plumed_cmd(plumedmain,"GREX savePositions",NULL); if(plumedWantsToStop) ir->nsteps=step_rel+1; - if(bHREX) - plumed_cmd(plumedmain,"GREX cacheLocalUNow",&enerd->term[F_EPOT]); + if(bHREX) plumed_cmd(plumedmain,"GREX cacheLocalUNow",&enerd->term[F_EPOT]); } /* END PLUMED */ }