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(parent: 592be1a) | patch
Always output correct kinetic at last step
authorBerk Hess <hess@kth.se>
Mon, 30 Sep 2019 09:19:23 +0000 (11:19 +0200)
committerPaul Bauer <paul.bauer.q@gmail.com>
Tue, 1 Oct 2019 07:03:52 +0000 (09:03 +0200)
commita2afb057bea44951f1ec71c617ea3231346ec5e0
tree0c8351bf477c209ab518c9b76b3fb27b5a4319e1tree | snapshot
parent592be1a93098f9c535507503f926938a141cbaeccommit | diff
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
docs/release-notes/2019/2019.4.rst diff | blob | history
src/gromacs/mdrun/md.cpp diff | blob | history
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