removed group non-boneded call with verlet scheme
authorSzilard Pall <pszilard@cbr.su.se>
Thu, 22 Nov 2012 18:03:16 +0000 (19:03 +0100)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Fri, 23 Nov 2012 01:54:59 +0000 (02:54 +0100)
commit24554348d5d08395a5b99864323a00de41d5f51c
treec83fda1eb702f831c496785ff027dc2e57461557
parent6524aca43a57f673ae9ac7dde8222651d6f96e65
removed group non-boneded call with verlet scheme

With the verlet scheme non-bonded calculations are started from
do_force_cutsVERLET(), unlike in the case of group scheme which does
this in do_force_lowlevel(), one level lower. However, the conditional
that prevented do_force_lowlevel() to call do_nonbonded() with verlet
was incorrect leading to an unnecessary, but more or less harmless
do_nonbonded() call. This commit corrects the behavior and also moves
the check inside do_force_lowlevel().

Additionally, a subcounter start call was missing with GB, this has also
been corrected.

Change-Id: If593fd577a5647e6047b5698d4505c1a2d611e05
src/mdlib/force.c
src/mdlib/sim_util.c