BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Berk Hess <hess@kth.se>
	Mon, 6 Apr 2020 11:27:31 +0000 (11:27 +0000)
committer	Mark Abraham <mark.j.abraham@gmail.com>
	Mon, 6 Apr 2020 11:27:31 +0000 (11:27 +0000)
commit	1b815839362d34ec2b530a4a21a0b4c9628886be
tree	d2a738809d40ef255f5da13d304071fa9958160a	tree \| snapshot
parent	8726ce71ee350d1e278fda1414cccd839c875daa	commit \| diff

Move force buffer resizing to mdsetup

Consolidate resizing of the force buffer passed to do_force() from
many places in the code to mdAlgorithmsSetupAtomData().
Now only the modular simulation does it's own resizing when not using
domain decomposition. Some refactoring is needed to avoid this.

Change-Id: I1320dffb7b42150f65c5c6a260a7e94e2f6806b5

19 files changed:

src/gromacs/domdec/distribute.cpp		diff \| blob \| history
src/gromacs/domdec/distribute.h		diff \| blob \| history
src/gromacs/domdec/mdsetup.cpp		diff \| blob \| history
src/gromacs/domdec/mdsetup.h		diff \| blob \| history
src/gromacs/domdec/partition.cpp		diff \| blob \| history
src/gromacs/domdec/redistribute.cpp		diff \| blob \| history
src/gromacs/domdec/redistribute.h		diff \| blob \| history
src/gromacs/domdec/utility.cpp		diff \| blob \| history
src/gromacs/domdec/utility.h		diff \| blob \| history
src/gromacs/mdlib/forcerec.cpp		diff \| blob \| history
src/gromacs/mdlib/sim_util.cpp		diff \| blob \| history
src/gromacs/mdrun/md.cpp		diff \| blob \| history
src/gromacs/mdrun/mimic.cpp		diff \| blob \| history
src/gromacs/mdrun/minimize.cpp		diff \| blob \| history
src/gromacs/mdrun/rerun.cpp		diff \| blob \| history
src/gromacs/mdrun/shellfc.cpp		diff \| blob \| history
src/gromacs/mdtypes/forcerec.h		diff \| blob \| history
src/gromacs/modularsimulator/topologyholder.cpp		diff \| blob \| history
src/gromacs/modularsimulator/topologyholder.h		diff \| blob \| history

Local GROMACS mirror with custom stuff

RSS Atom