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(parent: 8a3e2c0) | patch
Add accumulation checks to ForeignLambdaTerms
authorBerk Hess <hess@kth.se>
Fri, 7 Aug 2020 12:51:10 +0000 (12:51 +0000)
committerChristian Blau <cblau.mail@gmail.com>
Fri, 7 Aug 2020 12:51:10 +0000 (12:51 +0000)
commitbd0e80ff30c0ba6d9c79fb0efb6ff6c61d04009b
tree2e6a72ed1621dd97f76e2618d64def4e916bed12tree | snapshot
parent8a3e2c04ef16778d6baabb3fea17d209014d8678commit | diff
Add accumulation checks to ForeignLambdaTerms

Added checks that accumulation of potential terms have been finalized.
This is generally good for avoiding bugs, but is needed in particular
for passing foreign lambda energy difference to AWH.
src/gromacs/mdlib/enerdata_utils.cpp diff | blob | history
src/gromacs/mdlib/md_support.cpp diff | blob | history
src/gromacs/mdtypes/enerdata.h diff | blob | history
src/gromacs/nbnxm/kerneldispatch.cpp diff | blob | history
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