Undoubtedly, but I have never had access to a machine with scali. You may
want to look at how it is being done in sander and see if that gives you
some clues as to what is required in pmemd. I presume it is mostly a matter
of picking up the headers and libraries correctly. Try doing a fake
configure of mpich (ie., run the pmemd configure command, and act like you
have mpich instead of scali), and then do the following to the config.h for
pmemd (in the pmemd subdir):
1) remove -DSLOW_NONBLOCKING_MPI from the MPI_DEFINES = line
2) for the MPI_LIBS line, change -lmpich to -lfmpi -lmpi
Please let me know how this works.
Regards - Bob Duke
----- Original Message -----
From: "Andrea Bortolato" <andrea.bortolato.1.unipd.it>
To: <amber.scripps.edu>
Sent: Thursday, March 29, 2007 12:17 PM
Subject: AMBER: is possible to compile pmemd using scali MPI?
> Dear all,
>
> I installed successfully amber serial and parallel in our cluster with
> scali MPI.
>
> however I cannot compile pmemd: is possible to compile it using scali MPI?
>
> Thank you very much and best regards
> Andrea
>
> ---------------------------------------
> Andrea Bortolato, Ph.D. Student
>
> Molecular Modeling Section
> Department of Pharmaceutical Sciences
> University of Padova,
> Via Marzolo, 5
> 35131 Padova - ITALY
> Phone: +39-049-8275801
> Fax: +39-049-8275801
> e-mail:andrea.bortolato.1.unipd.it
> Webpage URL http://mms.dsfarm.unipd.it
> ----------------------------------------
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
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>
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Received on Sun Apr 01 2007 - 06:07:28 PDT
