Task #1852

Updated by Mark Abraham about 1 year ago

We can do this readily once we're sure we have no tests that need the group scheme. Regressiontests have been ported, TPI tests have been disabled, if we find any others we can discuss.

At some future time, hopefully soon, we will
* decide how to read tables from grompp or mdrun for the Verlet scheme (some work in Gerrit now)
* got GPU and CPU kernels working for user tables (some work in Gerrit now, none for CPU)
* got no-PBC simulations working for nxnxm (in Gerrit now)
* test particle insertion working for nbnxm
* FEP kernel ported to nbnxm-style pair lists
Anything else?

We removed AdResS long ago.

Some suggested patches that might make sense to implement this are found in the checklist.

-remove SIMD group scheme kernels-
change handling of cutoff-scheme in grompp, so that mdp files for group scheme are rejected with a useful error message
make cutoff-scheme optional in mdp field (permit users to "choose" only Verlet, but ignore it when they do)
remove mdrun options for table input
add fatal error for pbc = no
add fatal error for TPI
change handling of t_inputrec.cutoff_scheme so mdrun issues a fatal error for group-scheme tpr
remove t_forcerec.cutoff_scheme, along with ecuts enum and all code paths called by ecuts_GROUP
clean up t_forcerec fields no longer used
clean up Ewald code no longer used
move t_inputrec.cutoff_scheme to end of t_inputrec, like other removed features
update docs to remove references to old cutoff schemes (e.g. rlist)
stop grompp doing anything with charge groups (and update docs to note that such topology fields are now ignored)