From 087f2560ac3448b2a268a1e3c4d9c2f7829ff752 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 7 Apr 2016 15:58:05 +0200
Subject: [PATCH] Fixed hrex with gmx 5.1.2 with NPT
Volume data were not exchanged properly in hrex.
Bug was appearing only when not using domain decomposition.
---
.../src/programs/mdrun/md.cpp | 20 +++++++++++--------
.../src/programs/mdrun/repl_ex.cpp | 2 +-
.../src/programs/mdrun/repl_ex.h | 1 +
3 files changed, 14 insertions(+), 9 deletions(-)
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp b/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
index dade566c5..7af01c2a5 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
@@ -1063,10 +1063,10 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
repl=replica_exchange_get_repl(repl_ex);
nrepl=replica_exchange_get_nrepl(repl_ex);
}
- if (PAR(cr)) {
- if (DOMAINDECOMP(cr))
- dd_collect_state(cr->dd,state,state_global);
- }
+ if (DOMAINDECOMP(cr))
+ dd_collect_state(cr->dd,state,state_global);
+ else
+ copy_state_nonatomdata(state, state_global);
if(MASTER(cr)){
if(repl%2==step/repl_ex_nst%2){
if(repl-1>=0) exchange_state(cr->ms,repl-1,state_global);
@@ -1074,6 +1074,8 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
if(repl+1<nrepl) exchange_state(cr->ms,repl+1,state_global);
}
}
+ if (!DOMAINDECOMP(cr))
+ copy_state_nonatomdata(state_global, state);
if(PAR(cr)){
if (DOMAINDECOMP(cr)) {
dd_partition_system(fplog,step,cr,TRUE,1,
@@ -1099,10 +1101,10 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
sfree(hrex_enerd);
/* exchange back */
- if (PAR(cr)) {
- if (DOMAINDECOMP(cr))
- dd_collect_state(cr->dd,state,state_global);
- }
+ if (DOMAINDECOMP(cr))
+ dd_collect_state(cr->dd,state,state_global);
+ else
+ copy_state_nonatomdata(state, state_global);
if(MASTER(cr)){
if(repl%2==step/repl_ex_nst%2){
if(repl-1>=0) exchange_state(cr->ms,repl-1,state_global);
@@ -1110,6 +1112,8 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
if(repl+1<nrepl) exchange_state(cr->ms,repl+1,state_global);
}
}
+ if (!DOMAINDECOMP(cr))
+ copy_state_nonatomdata(state_global, state);
if(PAR(cr)){
if (DOMAINDECOMP(cr)) {
dd_partition_system(fplog,step,cr,TRUE,1,
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
index b42f55137..63eac8236 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
@@ -651,7 +651,7 @@ static void copy_ints(const int *s, int *d, int n)
#define scopy_reals(v, n) copy_reals(state->v, state_local->v, n);
#define scopy_ints(v, n) copy_ints(state->v, state_local->v, n);
-static void copy_state_nonatomdata(t_state *state, t_state *state_local)
+void copy_state_nonatomdata(t_state *state, t_state *state_local)
{
/* When t_state changes, this code should be updated. */
int ngtc, nnhpres;
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h
index aa51f07b4..29d7bfa49 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h
@@ -76,6 +76,7 @@ extern int replica_exchange_get_repl(const gmx_repl_ex_t re);
extern int replica_exchange_get_nrepl(const gmx_repl_ex_t re);
extern void pd_collect_state(const t_commrec *cr, t_state *state);
extern void exchange_state(const gmx_multisim_t *ms, int b, t_state *state);
+extern void copy_state_nonatomdata(t_state *state, t_state *state_local);
#ifdef __cplusplus
}
--
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