[gmx-users] g_tune_pme can't be executed

[Daniel Wang]

Hi Carsten,

  Actually I tried 4.6.1 weeks ago. Howerev, it seems slighty slower than
old version. It's lucky that I haven't deleted the 4.6.1 build from my
disk. I'm now testing the newest g_tune_pme. It starts up normally but I
have to wait to see the result.
   Thanks a lot!

2013/3/21 Carsten Kutzner <ckutzne at gwdg.de>

> Hi Daniel,
>
> are you using the newest version of 4.6? There was an issue with
> g_tune_pme,
> which I already fixed. I guess it could be responsible for the error that
> you see.
>
> Best,
>   Carsten
>
>
> On Mar 21, 2013, at 2:26 PM, Daniel Wang <iwnking at gmail.com> wrote:
>
> > Hi everyone~
> >
> > When I run g_tune_pme_mpi, it prompts:
> >
> > Fatal error:
> > Need an MPI-enabled version of mdrun. This one
> > (mdrun_mpi)
> > seems to have been compiled without MPI support.
> >
> > I'm sure my gromacs is compiled WITH MPI support and "mpiexec -n xx
> > mdrun_mpi -s yy.tpr" works normally.
> > How to fix it? I'm using gromacs4.6 and Intel MPI 4.1.0.
> > Thanks.
> >
> > --
> > Daniel Wang / npbool
> > Computer Science & Technology, Tsinghua University
> > --
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>
> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics
> Am Fassberg 11, 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/grubmueller/kutzner
> http://www.mpibpc.mpg.de/grubmueller/sppexa
>
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-- 
王凝枰 Daniel Wang / npbool
Computer Science & Technology, Tsinghua University