| commit | a2afb057bea44951f1ec71c617ea3231346ec5e0 | |
| author | Berk Hess <hess@kth.se> | |
| Mon, 30 Sep 2019 09:19:23 +0000 (30 11:19 +0200) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Tue, 1 Oct 2019 07:03:52 +0000 (1 09:03 +0200) | ||
| tree | 0c8351bf477c209ab518c9b76b3fb27b5a4319e1 | treesnapshot (tar.gz zip) |
| parent | 592be1a93098f9c535507503f926938a141cbaec | commitdiff |
Always output correct kinetic at last step
When the last step did not coincide with an energy calculation step,
the kinetic energy and temperature written to the energy and log
file were incorrect when using the leap frog integrator.
Fixes #2950
Change-Id: I9a0bc2280235f233a37cd3b2cd03d9d5067bd4f9
When the last step did not coincide with an energy calculation step,
the kinetic energy and temperature written to the energy and log
file were incorrect when using the leap frog integrator.
Fixes #2950
Change-Id: I9a0bc2280235f233a37cd3b2cd03d9d5067bd4f9
| docs/release-notes/2019/2019.4.rst | diffblobblamehistory | |
| src/gromacs/mdrun/md.cpp | diffblobblamehistory |