On Mon, 27 Feb 2006, Robert LeBlanc wrote:
> I've been trying to compile Charmm for three weeks now
Are you able to compile and link a very simple F77 program like one of
the examples that come with LAM/MPI ? If not, you could spend years,
not weeks, trying to compile a more complicated program and you'll
still not succeed.
> I've tweeked and twisted the install process of Charmm so many
> different ways.
That's nothing special in the CHARMM compilation process. It just uses
mpif77 for compiling and linking, no extra system libraries (like
threading related ones) are specified in the Makefile. The more
modifications you make to the CHARMM compilation procedure (as
described in your recent posts in the CHARMM forums - or at least from
somebody with a similar alias...), the more troubles you create for
yourself.
> It seems like it's getting confused on which libraries to use. I'm
> using the mpif77 wrapper, or at least I think I am (very confusing
> make process).
The one from CHARMM is confusing ? It's true, it's different than the
usual './configure; make; make install', but it's not much
complicated; I would have thought that 3 weeks is a lot of time to
read docs or browse the CAHRMM forum. As described into one of my
forum posts, I do it like (tcsh style):
set path=(/usr/local/lam-7.0.3-intel $path)
setenv MPI_INCLUDE /usr/local/lam-7.0.3-intel/include
setenv MPI_LIB /usr/local/lam-7.0.3-intel/lib
./install.com gnu large M IFC
Of course, before actually attempting to do this, I make sure that the
Intel compilers and LAM/MPI compiler wrappers are properly installed
and producing executables from small test programs...
--
Bogdan Costescu
IWR - Interdisziplinaeres Zentrum fuer Wissenschaftliches Rechnen
Universitaet Heidelberg, INF 368, D-69120 Heidelberg, GERMANY
Telephone: +49 6221 54 8869, Telefax: +49 6221 54 8868
E-mail: Bogdan.Costescu_at_[hidden]
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