| commit | 3abd8dfd1a47ec85adabb474bc20e7d809c8129a | |
| author | Erik Lindahl <erik@kth.se> | |
| Mon, 22 Jun 2015 15:48:15 +0000 (22 11:48 -0400) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Thu, 25 Jun 2015 21:46:39 +0000 (25 23:46 +0200) | ||
| tree | 1924218aca211acdc178343ccad5eb8592fc2141 | treesnapshot (tar.gz zip) |
| parent | c623d3265948d685c793af8debd1a0e67be2c536 | commitdiff |
Fix edr appending and exact continuation
The nsteps field was not written to checkpoint files when
nstcalcenergy=nstenergy. This caused differences in nsteps
in appended energy files, which in turn caused issues in averages
and RMSD in g_energy (which is now fixed by another patch).
Also added the nsteps_sim field to the checkpoint file for
consistency.
Fixes #1342.
Change-Id: Iff8bf51aaa307a379f0e7cdb7d76d9bafb13cf13
The nsteps field was not written to checkpoint files when
nstcalcenergy=nstenergy. This caused differences in nsteps
in appended energy files, which in turn caused issues in averages
and RMSD in g_energy (which is now fixed by another patch).
Also added the nsteps_sim field to the checkpoint file for
consistency.
Fixes #1342.
Change-Id: Iff8bf51aaa307a379f0e7cdb7d76d9bafb13cf13
| src/gmxlib/checkpoint.c | diffblobblamehistory |