From: Kevin Boyd <kevin.boyd@uconn.edu>
Date: Sun, 16 Dec 2018 00:25:19 +0000 (-0500)
Subject: Fix memory leak at end of do_md
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=0926c8a6abe500178cb9d816278add1677e545cc;p=alexxy%2Fgromacs.git

Fix memory leak at end of do_md

Without domain decomposition, the atomtypes field of localtop is
dynamically allocated and needs freeing after mdrun

Refs #2693

Change-Id: I45d18c503a87832332868e7fb9b63720548f243c
---

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 021ca12b68..68d166d24b 100644
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -1536,6 +1536,13 @@ void gmx::Integrator::do_md()
     walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);
 
     destroy_enerdata(enerd);
+
     sfree(enerd);
+
+    /* Clean up topology. top->atomtypes has an allocated pointer if no domain decomposition*/
+    if (!DOMAINDECOMP(cr))
+    {
+        done_atomtypes(&top->atomtypes);
+    }
     sfree(top);
 }