From b5a8e5b7a225ec5c4954959f818d5eacd99fd1f3 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sat, 24 Aug 2013 19:43:49 +0200
Subject: [PATCH] Patch updated to gromacs 4.6.3
---
...romacs-4.6.2-hrex.config => gromacs-4.6.3-hrex.config} | 0
.../{gromacs-4.6.2-hrex.diff => gromacs-4.6.3-hrex.diff} | 8 ++++----
2 files changed, 4 insertions(+), 4 deletions(-)
rename patches/{gromacs-4.6.2-hrex.config => gromacs-4.6.3-hrex.config} (100%)
rename patches/{gromacs-4.6.2-hrex.diff => gromacs-4.6.3-hrex.diff} (99%)
diff --git a/patches/gromacs-4.6.2-hrex.config b/patches/gromacs-4.6.3-hrex.config
similarity index 100%
rename from patches/gromacs-4.6.2-hrex.config
rename to patches/gromacs-4.6.3-hrex.config
diff --git a/patches/gromacs-4.6.2-hrex.diff b/patches/gromacs-4.6.3-hrex.diff
similarity index 99%
rename from patches/gromacs-4.6.2-hrex.diff
rename to patches/gromacs-4.6.3-hrex.diff
index 07fdef245..06b6d69bb 100644
--- a/patches/gromacs-4.6.2-hrex.diff
+++ b/patches/gromacs-4.6.3-hrex.diff
@@ -63,7 +63,7 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/kernel/md.c" << \EOF_EOF
int chkpt_ret;
#endif
-@@ -714,10 +724,50 @@
+@@ -715,10 +725,50 @@
}
}
fprintf(fplog, "\n");
@@ -114,7 +114,7 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/kernel/md.c" << \EOF_EOF
print_date_and_time(fplog, cr->nodeid, "Started mdrun", runtime);
wallcycle_start(wcycle, ewcRUN);
if (fplog)
-@@ -1030,10 +1080,17 @@
+@@ -1031,10 +1081,17 @@
vsite, shellfc, constr,
nrnb, wcycle,
do_verbose && !bPMETuneRunning);
@@ -132,7 +132,7 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/kernel/md.c" << \EOF_EOF
if (MASTER(cr) && do_log && !bFFscan)
{
-@@ -1079,10 +1136,96 @@
+@@ -1080,10 +1137,96 @@
}
}
@@ -229,7 +229,7 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/kernel/md.c" << \EOF_EOF
* or at the last step (but not when we do not want confout),
* but never at the first step or with rerun.
*/
-@@ -1175,16 +1318,43 @@
+@@ -1176,16 +1319,43 @@
/* The coordinates (x) are shifted (to get whole molecules)
* in do_force.
* This is parallellized as well, and does communication too.
--
GitLab