| commit | b8c0f1efe6883a3d8bbb257d6213edf44db7d904 | |
| author | Carsten Kutzner <ckutzne@gwdg.de> | |
| Mon, 28 Sep 2015 13:09:57 +0000 (28 15:09 +0200) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Fri, 2 Oct 2015 13:10:16 +0000 (2 15:10 +0200) | ||
| tree | 983afc8cba3e0bd672920e02fdf2e9a2ac0c54b7 | treesnapshot (tar.gz zip) |
| parent | a6c5fd355d6b4f3a9ccac856c1582b954939e898 | commitdiff |
Fixed a bug in computational electrophysiology with DD
With domain decomposition, the non-master nodes did not correctly
compute the center of "broken" water molecules chosen for position exchanges.
This would lead to a crash soon after such a water was exchanged with
an ion. The problem was in the init_swapcoords() routine, which passed
an empty box vector on the non-master nodes and therefore got the
wrong PBC information except on master.
Change-Id: I94715e0dfb58a206e27f45a6ab149c7b808d06c1
With domain decomposition, the non-master nodes did not correctly
compute the center of "broken" water molecules chosen for position exchanges.
This would lead to a crash soon after such a water was exchanged with
an ion. The problem was in the init_swapcoords() routine, which passed
an empty box vector on the non-master nodes and therefore got the
wrong PBC information except on master.
Change-Id: I94715e0dfb58a206e27f45a6ab149c7b808d06c1
| src/gromacs/swap/swapcoords.c | diffblobblamehistory |