[gmx-users] MPI installation

[Mark Abraham]

On 9/04/2012 1:32 PM, TH Chew wrote:
> Hi,
>
> I had similar problem. Still did not manage to compile GROMACS with 
> MPICH2 but OpenMPI works fine. You might want to try that instead.

People report problems with MPICH. People rarely report version numbers 
that work or fail. Nobody's reported an OpenMPI version that fails. So 
the installation guide continues to recommend only OpenMPI. But nobody 
reads that, of course :-)

Mark

>
> On Mon, Apr 9, 2012 at 11:11 AM, Mark Abraham <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>> wrote:
>
>     On 8/04/2012 12:41 PM, bharat gupta wrote:
>>     Hi,
>>
>>     I am trying to enable mpi fro mdrun in an already installed
>>     gromacs-4.5.5.
>
>     Using a freshly unpacked tarball will eliminate some sources of
>     problems. Shouldn't be necessary, of course, but since nobody can
>     warrant something hasn't been broken accidentally...
>
>>     But while executing the command make mdrun , I am getting the
>>     following errorn:-
>>     mv -f .deps/xlate.Tpo .deps/xlate.Plo
>>     /bin/sh ../../libtool --tag=CC   --mode=link mpicc  -O3
>>     -fomit-frame-pointer -finline-functions -Wall -Wno-unused -msse2
>>     -funroll-all-loops -std=gnu99 -fexcess-precision=fast
>>     -no-undefined -version-info 6:0:0   -o libgmxpreprocess_mpi.la
>>     <http://libgmxpreprocess_mpi.la> -rpath /usr/local/gromacs/lib
>>     add_par.lo compute_io.lo convparm.lo fflibutil.lo gen_ad.lo
>>     gen_vsite.lo genhydro.lo gpp_atomtype.lo gpp_bond_atomtype.lo
>>     h_db.lo hackblock.lo hizzie.lo pdb2top.lo pgutil.lo readir.lo
>>     readpull.lo resall.lo sorting.lo specbond.lo ter_db.lo tomorse.lo
>>     topdirs.lo topexcl.lo topio.lo toppush.lo topshake.lo toputil.lo
>>     tpbcmp.lo vsite_parm.lo xlate.lo ../mdlib/libmd_mpi.la
>>     <http://libmd_mpi.la> -lnsl -lm
>>     libtool: link: cannot find the library `../mdlib/libmd_mpi.la
>>     <http://libmd_mpi.la>' or unhandled argument
>>     `../mdlib/libmd_mpi.la <http://libmd_mpi.la>'
>>     make[1]: *** [libgmxpreprocess_mpi.la
>>     <http://libgmxpreprocess_mpi.la>] Error 1
>>     make[1]: Leaving directory `/usr/local/gromacs-4.5.5/src/kernel'
>
>     The original error occurred earlier - this error is triggered by
>     libmd not being built earlier because of some other problem.
>
>>
>>     I used this command to configure , before issuing make mdrun : 
>>     ./configure --enable-mpi --program-suffix=_mpi --with-fft=fftw3.
>>     Also I have mpich2 installed in my system. So, what could be
>>     reason for this error ??
>
>     Unknown at this stage.
>
>     Mark
>
>     --
>     gmx-users mailing list gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>
>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>     Please search the archive at
>     http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>     Please don't post (un)subscribe requests to the list. Use the
>     www interface or send it to gmx-users-request at gromacs.org
>     <mailto:gmx-users-request at gromacs.org>.
>     Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
>
>
>
> -- 
> Regards,
> THChew
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120409/8688b4e4/attachment.html>