From 430b6a9bdcaa5e9b51af22bacc7070d7e619201f Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Wed, 6 Dec 2017 22:47:32 +0100
Subject: [PATCH] gmx5.1: this should make ENERGY always work
---
patches/gromacs-5.1.4.diff/src/programs/mdrun/md.cpp | 9 ++++-----
1 file changed, 4 insertions(+), 5 deletions(-)
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 1e2c620ea..d4bb5960f 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 */
}
--
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