Re: [AMBER] Amber installation problems

From: Igor Marques <igor.dragon88.gmail.com>
Date: Sat, 13 Apr 2013 11:31:28 +0100

yes, of course!

ompi_info output:

                 Package: Open MPI
> Open MPI: 1.4.2
> Open MPI SVN revision: r23093
> Open MPI release date: May 04, 2010
> Open RTE: 1.4.2
> Open RTE SVN revision: r23093
> Open RTE release date: May 04, 2010
> OPAL: 1.4.2
> OPAL SVN revision: r23093
> OPAL release date: May 04, 2010
> Ident string: 1.4.2
>


  Igor Marques, *Researcher*
MSc in Pharmaceutical Biomedicine
BSc in Biomedical Sciences

Molecular Modeling Group – University of Aveiro
http://molecular-modeling.dq.ua.pt/

Mobile phone: +351 918 567 294
Phone: +351 234 370 200 Ext: 22102

Campus Universitario de Santiago
Edificio III
3810-193 Aveiro
Portugal


On Sat, Apr 13, 2013 at 1:37 AM, David A Case <case.biomaps.rutgers.edu>wrote:

> On Fri, Apr 12, 2013, Igor Marques wrote:
>
> > actually, at my group, we have pmemd.cuda.mpi working with openmpi:
> > the solution:
> >
> > > When compiling pmemd.cuda.MPI, we have to manually add to
> PMEMD_CU_LIBS in
> > > config.h the -lmpi_cxx flag:
> > >
> > > PMEMD_CU_LIBS=./cuda/cuda.a -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib
> > > -lcurand -lcufft -lcudart
> > >
> > > changed to:
> > >
> > > PMEMD_CU_LIBS=./cuda/cuda.a -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib
> > > -lcurand -lcufft -lcudart -lmpi_cxx
>
> Thanks for the info...could you check which version of openmpi you have?
>
> ...regards...dac
>
>
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Received on Sat Apr 13 2013 - 04:00:03 PDT
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