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Free topology in non-DD simulations
author
Kevin Boyd
<kevin.boyd@uconn.edu>
Wed, 2 Jan 2019 01:22:59 +0000
(20:22 -0500)
committer
Paul Bauer
<paul.bauer.q@gmail.com>
Wed, 2 Jan 2019 12:39:28 +0000
(13:39 +0100)
Followup to commit
0926c8a6
Without DD, a number of fields in the localtop are dynamically
allocated and not freed, but functionality existed to free them
that hadn't been called.
Change-Id: I82b8d08234722dfd8d8d3f948512458ee105c5ad
src/gromacs/mdrun/md.cpp
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diff --git
a/src/gromacs/mdrun/md.cpp
b/src/gromacs/mdrun/md.cpp
index 7da1d2e46bf8176fb3a516ef755c00629ab87d99..1d8eef6d6068eaa2f26a8795bd9127e4b8422b88 100644
(file)
--- a/
src/gromacs/mdrun/md.cpp
+++ b/
src/gromacs/mdrun/md.cpp
@@
-1533,7
+1533,7
@@
void gmx::Integrator::do_md()
/* Clean up topology. top->atomtypes has an allocated pointer if no domain decomposition*/
if (!DOMAINDECOMP(cr))
{
- done_
atomtypes(&top->atomtypes
);
+ done_
localtop(top
);
}
sfree(top);
}