AMBER Archive (2007)

Subject: Re: AMBER: pmemd install error

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 26 2007 - 17:45:14 CST

On Tue, Jan 23, 2007, Robert Duke wrote:

> So if you must use OpenMPI, you must figure out the
> correct library names and their locations as well as the location of the
> OpenMPI include files, and modify the appropriate information in your pmemd
> config.h file. You must also make sure that OpenMPI has been built with
> ifort specified as the fortran compiler. Since sander does support
> OpenMPI, a fairly simple way to do all this is to build parallel sander,
> then look at the config.h that was used under $AMBERHOME/src.

Note that sander in version 9 supported the openMPI that was avaialable at the
time of the release. Since then, however, openMPI changed their way of doing
things. In particular, the openMPI mpif.h itself has inside it a fortran
'include' statement :-(

This means that you not only have to tell the preprocessor where "mpif.h" is,
but also have to tell the compiler what directories to search when processing
"include" statements.

Basically, this usually means replacing the "ifort" command with "mpif90"
in config.h.

...good luck...dac
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