From b4886ea98352c1eb88358a4864213098b40871eb Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Mon, 29 Dec 2014 15:15:35 +0100
Subject: [PATCH] GMX5 patch: fix to work with bias-exchange
---
CHANGES/v2.1.txt | 1 +
.../src/programs/mdrun/repl_ex.c | 25 +++++++++++++------
2 files changed, 18 insertions(+), 8 deletions(-)
diff --git a/CHANGES/v2.1.txt b/CHANGES/v2.1.txt
index ee58e6c42..fffe60973 100644
--- a/CHANGES/v2.1.txt
+++ b/CHANGES/v2.1.txt
@@ -166,6 +166,7 @@ For users:
Notice that this bug was introduced in 2.1.0, so that it should not affect the 2.0.x series.
- Patching system now checks for the availabity of shared/static/runtime version of plumed before
patching
+- GMX5 patch was not working for bias-exchange like cases
*/
diff --git a/patches/gromacs-5.0.diff/src/programs/mdrun/repl_ex.c b/patches/gromacs-5.0.diff/src/programs/mdrun/repl_ex.c
index 29d83832c..cfb0b7f35 100644
--- a/patches/gromacs-5.0.diff/src/programs/mdrun/repl_ex.c
+++ b/patches/gromacs-5.0.diff/src/programs/mdrun/repl_ex.c
@@ -118,14 +118,16 @@ static gmx_bool repl_quantity(const gmx_multisim_t *ms,
qall[re->repl] = q;
gmx_sum_sim(ms->nsim, qall, ms);
- bDiff = FALSE;
- for (s = 1; s < ms->nsim; s++)
- {
- if (qall[s] != qall[0])
- {
+ /* PLUMED */
+ //bDiff = FALSE;
+ //for (s = 1; s < ms->nsim; s++)
+ //{
+ // if (qall[s] != qall[0])
+ // {
bDiff = TRUE;
- }
- }
+ // }
+ //}
+ /* END PLUMED */
if (bDiff)
{
@@ -275,6 +277,10 @@ gmx_repl_ex_t init_replica_exchange(FILE *fplog,
re->ind[i] = i;
}
+ /* PLUMED */
+ // plumed2: check if we want alternative patterns (i.e. for bias-exchange metaD)
+ // in those cases replicas can share the same temperature.
+ /*
if (re->type < ereENDSINGLE)
{
@@ -283,11 +289,12 @@ gmx_repl_ex_t init_replica_exchange(FILE *fplog,
for (j = i+1; j < re->nrepl; j++)
{
if (re->q[re->type][re->ind[j]] < re->q[re->type][re->ind[i]])
- {
+ {*/
/* Unordered replicas are supposed to work, but there
* is still an issues somewhere.
* Note that at this point still re->ind[i]=i.
*/
+ /*
gmx_fatal(FARGS, "Replicas with indices %d < %d have %ss %g > %g, please order your replicas on increasing %s",
i, j,
erename[re->type],
@@ -305,6 +312,8 @@ gmx_repl_ex_t init_replica_exchange(FILE *fplog,
}
}
}
+ */
+ /* END PLUMED */
/* keep track of all the swaps, starting with the initial placement. */
snew(re->allswaps, re->nrepl);
--
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