Re: [AMBER] amber10 install (mpi)

From: case <>
Date: Tue, 21 Aug 2012 21:26:47 -0400

On Tue, Aug 21, 2012, Jason Swails wrote:
> You can also try this: Open up the config_amber.h and look for where it
> shows -I/usr/include (it is capital-i, not lowercase-el). Change that
> to -I/usr/include/openmpi-x86_64
> and then try again.

I agree that this is the right thing to do here, but (beating dead horses)
will offer my usual suggestions (maybe for other facing similar issues):

1. Don't use the system MPI, or whatever apt-get, yum, etc. might provide.
The configure_openmpi or configure_mpich2 scripts in $AMBERHOME/AmberTools/src
will automatically use the correct compilers, have the include files in the
correct place, and be configured with options that Amber needs. Everything
will be self-contained under $AMBERHOME, and the MPI that Amber uses won't
interfere with other programs that use the system MPI.

2. Upgrade to the current version of Amber. We can now even accommodate MPI
installations that put their include files in places like
/usr/include/openmpi-x86_64. And, Amber10 is 4.5 years old in what is a very
fast developing software project.


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Received on Tue Aug 21 2012 - 18:30:02 PDT
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