Move foreign potential energy accumulation
authorBerk Hess <hess@kth.se>
Fri, 31 Jul 2020 08:47:03 +0000 (08:47 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Fri, 31 Jul 2020 08:47:03 +0000 (08:47 +0000)
commit99be20fac95e5ba3f4a002bc0b77500ad3e30b02
tree6d46b264b74fc2aafe56c2b3793f1c292076fd8c
parent325d2daa1dbf56c6f438544728e927969a7b7403
Move foreign potential energy accumulation

The potential energy contributions to the foreign lambda
Hamiltonian differences were summed in sum_dhdl() which meant
that the foreign energy differences were not complete when
do_force() returns. Now there are summed in
accumulatePotentialEnergies() which is called instead of sum_epot().

Also consistently changed the lambda vector to ArrayRef in the force
routines and made it const.
12 files changed:
src/gromacs/listed_forces/listed_forces.cpp
src/gromacs/listed_forces/position_restraints.cpp
src/gromacs/mdlib/enerdata_utils.cpp
src/gromacs/mdlib/energyoutput.cpp
src/gromacs/mdlib/expanded.cpp
src/gromacs/mdlib/force.cpp
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/stat.cpp
src/gromacs/mdrun/replicaexchange.cpp
src/gromacs/mdtypes/enerdata.h
src/gromacs/nbnxm/kerneldispatch.cpp