| commit | 147f664da630a15559ee73c265df1b6ec6e409db | |
| author | Pascal Merz <pascal.merz@me.com> | |
| Tue, 1 Oct 2019 04:28:08 +0000 (30 22:28 -0600) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Tue, 1 Oct 2019 07:03:18 +0000 (1 09:03 +0200) | ||
| tree | cf947810a7fda0ff4239e75be11f46b5aad22e18 | treesnapshot (tar.gz zip) |
| parent | e39949c724b1eab099e81212951e05b082d67243 | commitdiff |
Output correct kinetic at last step (modular simulator)
This replicates the fix in I9a0bc228 for the modular simulator.
Fixes a bug which would write an incorrect kinetic energy and
temperature to the energy and log files when using the leap-frog
integrator and having a last step not coinciding with an energy
calculation step.
Refs #2950
Change-Id: I9969fa8114240145d9aa84f381a898bbb7570b75
This replicates the fix in I9a0bc228 for the modular simulator.
Fixes a bug which would write an incorrect kinetic energy and
temperature to the energy and log files when using the leap-frog
integrator and having a last step not coinciding with an energy
calculation step.
Refs #2950
Change-Id: I9969fa8114240145d9aa84f381a898bbb7570b75
| src/gromacs/modularsimulator/computeglobalselement.cpp | diffblobblamehistory | |
| src/gromacs/modularsimulator/computeglobalselement.h | diffblobblamehistory |