You did not configure MPICH2 in a method that is compatible with mpi4py. I
suggest using the configure_mpich2 script, which will make sure that the
command-line arguments get passed correctly.
Alternatively, try this configure line for mpich2 and recompile:
./configure FC=ifort F77=ifort CC=icc CXX=icpc CFLAGS="-fpic"
FFLAGS="-fpic" --enable-shared
The key is that you need the -fpic flag passed to the compilers.
HTH,
Jason
On Sat, Apr 21, 2012 at 12:13 AM, JiYuan Liu <liujiyuan.nwsuaf.edu.cn>wrote:
> Hi,
>
> I used mpich2 to compiled the parallel version for amber12 and
> ambertools12,and I performed the command "./configure FC=ifort CC=icc"
> to configure mpich2,then I installed amber12 and ambertools12
> successfully.I want to use the MMPBSA.py.MPI to calculate the delta G in
> parallel using 24 processors,but it needed to run "make parallel" in the
> /amber12/Ambertools/src/mmpbsa_py,I got the error follow,
>
> [root.localhost mmpbsa_py]# make parallel
> /bin/bash setup.sh /amber12/bin /usr/bin/python2.4 par
> Building mpi4py (this may take a while)...
> Error in mpi4py install. Check mpi4py_install.log
> Done building mpi4py.
>
> I also sent the mpi4py_install.log in the attachment.Please help
> me.Thank you.
>
> Best Regards
> JiYuan
>
>
>
>
>
>
> --
> Jiyuan Liu
> Key Laboratory of Plant Protection Resources and Pest Management,National
> Ministry of Education
> Northwest A&F University
> Yangling, Shaanxi
> China 712100
> Phone: 86-29-87092190
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Apr 20 2012 - 09:00:05 PDT
