Enable splitting of listed interaction calculation
authorBerk Hess <hess@kth.se>
Wed, 2 Sep 2020 15:27:23 +0000 (15:27 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Wed, 2 Sep 2020 15:27:23 +0000 (15:27 +0000)
commit6fc7218725f35789a8a3f309bd22ee7b539b3c9b
tree848100a9c65927ccf1661531c777ea65e6a56242
parent132f5c9f1ad409fa3f54d18f082a3271c82d1c31
Enable splitting of listed interaction calculation

This replaces the ListedForces unique_ptr in t_forcerec by a vector
of unique_ptr and adds a selection mechanism for bonded interactions.

Also moved the t_fcdata storage out of ListedForces into t_forcerec
because we need only one instance.
17 files changed:
src/gromacs/domdec/mdsetup.cpp
src/gromacs/listed_forces/listed_forces.cpp
src/gromacs/listed_forces/listed_forces.h
src/gromacs/mdlib/force.cpp
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/rerun.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/mdtypes/forcerec.h
src/gromacs/mdtypes/simulation_workload.h
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/modularsimulator/simulatoralgorithm.cpp
src/gromacs/topology/ifunc.cpp
src/gromacs/topology/ifunc.h