From: Carsten Kutzner Date: Wed, 3 Dec 2014 10:34:38 +0000 (+0100) Subject: Make tune_pme understand the "-nsteps" option. Fixes #1650 X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=7025864f5ca8c39b08d0dba48bbdd38f4fa1fc2c;p=alexxy%2Fgromacs.git Make tune_pme understand the "-nsteps" option. Fixes #1650 All command line arguments that tune_pme does not understand are passed over to mdrun. For a quick sanity check the mdrun options are used together with the additional option "-nsteps 1", which then appears twice on the command line. The solution is to let tune_pme understand the "-nsteps" argument, so that it only occurs on the mdrun command line at launch time. The option for that was already there but before called "-simsteps". Change-Id: I8362ced75e67b0e28b4a5e1bd427ae6ae4e0e758 --- diff --git a/src/gromacs/gmxana/gmx_tune_pme.c b/src/gromacs/gmxana/gmx_tune_pme.c index a437803932..a34c34cbb5 100644 --- a/src/gromacs/gmxana/gmx_tune_pme.c +++ b/src/gromacs/gmxana/gmx_tune_pme.c @@ -2232,7 +2232,7 @@ int gmx_tune_pme(int argc, char *argv[]) "Take timings for this many steps in the benchmark runs" }, { "-resetstep", FALSE, etINT, {&presteps}, "Let dlb equilibrate this many steps before timings are taken (reset cycle counters after this many steps)" }, - { "-simsteps", FALSE, etINT64, {&new_sim_nsteps}, + { "-nsteps", FALSE, etINT64, {&new_sim_nsteps}, "If non-negative, perform this many steps in the real run (overwrites nsteps from [TT].tpr[tt], add [TT].cpt[tt] steps)" }, { "-launch", FALSE, etBOOL, {&bLaunch}, "Launch the real simulation after optimization" },