| commit | fc032f93726fdde1db6a48f7881a75ff0d564f5d | |
| author | Elton Carvalho <eltonfc@gmail.com> | |
| Thu, 28 Jun 2012 15:13:03 +0000 (28 17:13 +0200) | ||
| committer | Elton Carvalho <eltonfc@gmail.com> | |
| Tue, 3 Jul 2012 11:56:40 +0000 (3 13:56 +0200) | ||
| tree | c6f26a96f415be39b57ab50394a37789e0d24dbe | treesnapshot (tar.gz zip) |
| parent | 0eac7cf61dafd3e46ef457b9eceed9f0cd984f8d | commitdiff |
Fixed L-BFGS trajectory output.
This bug made mdrun ignore nstxout and nstfout when running l_bfgs.
When calling write_traj, MDOF_X|MDOF_F was given as mdof_flags to write
the trajetory, thus ignoring do_x and do_f evaluated on the previous
lines.
Fixes #905.
Change-Id: Id3ff7b090efd23fd28d8c27ea99992d1647f1ed6
This bug made mdrun ignore nstxout and nstfout when running l_bfgs.
When calling write_traj, MDOF_X|MDOF_F was given as mdof_flags to write
the trajetory, thus ignoring do_x and do_f evaluated on the previous
lines.
Fixes #905.
Change-Id: Id3ff7b090efd23fd28d8c27ea99992d1647f1ed6
| src/mdlib/minimize.c | diffblobblamehistory |