[AMBER] The error of installing mpi4py in ambertools12 for MMPBSA parallel

From: JiYuan Liu <liujiyuan.nwsuaf.edu.cn>
Date: Sat, 21 Apr 2012 12:13:02 +0800


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 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

Received on Thu Apr 19 2012 - 21:30:03 PDT
Custom Search