Also print 1x1 pair-list setup to log
authorBerk Hess <hess@kth.se>
Tue, 31 Oct 2017 10:03:02 +0000 (11:03 +0100)
committerSzilárd Páll <pall.szilard@gmail.com>
Thu, 16 Nov 2017 11:35:53 +0000 (12:35 +0100)
commit38b853c1790a434d0ff071ee35407ab017777db9
tree820e7ef8243536f5da31d7aa3e966557bb6d7d30
parenta723f4a28689193a79f8887f5eea18c27882a72f
Also print 1x1 pair-list setup to log

mdrun now prints the equivalent 1x1 pair-list setup in addtion
to the NxM list setup. This is to clarify that we can use short
pair list buffers because of our cluster setup.
The list setup is now also printed in case we have a single list.
Removed the note on needing to increase nstlist with a GPU when
we automatically change nstlist.
Changed pick_nbnxn_kernel and nbnxn_atomdata_init to use mdlog
to get correct spacing between paragraphs.

Also cleaned up the verletbuf list setup getter functions.

Change-Id: Ic7b5967b0a62aee9fee9837f60a134fd571ff405
src/gromacs/gmxpreprocess/grompp.cpp
src/gromacs/mdlib/calc_verletbuf.cpp
src/gromacs/mdlib/calc_verletbuf.h
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/nbnxn_atomdata.cpp
src/gromacs/mdlib/nbnxn_atomdata.h
src/gromacs/mdlib/nbnxn_tuning.cpp
src/gromacs/mdlib/nbnxn_tuning.h
src/programs/mdrun/runner.cpp