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 07fdef245164236a194105583297caebd26c7a76..06b6d69bbcd1bf21788520c65cd2ea874bdc81ba 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.