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-- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Candidate 352-392-4032 On Jan 14, 2012, at 5:39 PM, Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de> wrote: > Dear Amber users, > > I compiled AMBER 11 / AmberTools 1.5 on a new cluster (AMD, Inifiniband, > x86_64, gcc 4.4.5)... As discussed some weeks ago on this list I needed > to configure with "-nopython" for a successful compilation. > > When running the parallel tests, the mmpbsa_py tests fail because the > module "mpi4py" could not be imported. As I configured with "-nopython" > I assume mmpbsa is trying to use the system python (version 2.6). I > looked at installing this module but it seems that the module is bound > to a certain MPI version (against which was built). > > I would like to test 2 different MPI versions (openmpi, mvapich2) and > different compilers (gcc, intel). Therefore I do not want to have a > system mpi4py built against a specific MPI. Is it possible to build a > system mpi4py that would run with any MPI version or do I need to > install separate mpi4py modules for each MPI ? > > Thanks for shading light on this > > Best wishes > Vlad > > -- > Dr. Vlad Cojocaru > Max Planck Institute for Molecular Biomedicine > Department of Cellular and Developmental Biology > Roentgenstrasse 20 > 48149 Muenster, Germany > tel: +49-251-70365-324 > fax: +49-251-70365-399 > email: vlad.cojocaru[at]mpi-muenster.mpg.de > > > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Sat Jan 14 2012 - 17:30:02 PST