From 71e5206e1fd6cbb6a65d4879f6cb6b5bcb49f622 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Tue, 20 May 2014 15:18:58 +0200 Subject: [PATCH] Clarified docs for use of mdrun -nstlist Change-Id: I86118d59116bb183bf81d21bdef8f9c75c12700a --- src/programs/mdrun/mdrun.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/programs/mdrun/mdrun.cpp b/src/programs/mdrun/mdrun.cpp index ca96aadcfb..41a4021775 100644 --- a/src/programs/mdrun/mdrun.cpp +++ b/src/programs/mdrun/mdrun.cpp @@ -143,11 +143,12 @@ int gmx_mdrun(int argc, char *argv[]) "With the Verlet cut-off scheme and verlet-buffer-tolerance set,", "the pair-list update interval nstlist can be chosen freely with", "the option [TT]-nstlist[tt]. [TT]mdrun[tt] will then adjust", - "the pair-list cut-off to maintain accuracy.", - "By default [TT]mdrun[tt] will try to increase nstlist to improve", - "the performance. For CPU runs nstlist might increase to 20, for GPU", - "runs up till 40. But for medium to high parallelization or with", - "fast GPUs, a (user supplied) larger nstlist value can give much", + "the pair-list cut-off to maintain accuracy, and not adjust nstlist.", + "Otherwise, by default, [TT]mdrun[tt] will try to increase the", + "value of nstlist set in the [TT].mdp[tt] file to improve the", + "performance. For CPU-only runs, nstlist might increase to 20, for", + "GPU runs up to 40. For medium to high parallelization or with", + "fast GPUs, a (user-supplied) larger nstlist value can give much", "better performance.", "[PAR]", "When using PME with separate PME nodes or with a GPU, the two major", -- 2.22.0