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 a4378039327b2f23e842dc8ec5bb3c1ce79ae3cc..a34c34cbb5d0ade2489b01b0b47e15527ec8bb59 100644 (file)
--- 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" },