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Date: Sun, 17 Dec 2000 01:37:14 -0800 (PST)
From: Greg Lakatos <greg[ AT ]fjohn.Stanford.EDU>
To: chemistry%!at!%ccl.net
Subject: CHARMm and MPICH
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Hello Everyone.

Recently I've been trying to compile a parallelized CHARMm c27b2
executable with MPICH 1.2.0 on a two-machine RedHat 7 cluster and have
run into some difficulty.  In particular when compiling charmm the
command:

     ./install.com gnu large mpich

runs to completion, produces an executable, but never asks for the path
to the mpich libraries.  Moreover when charmm is run with the command:

charmm -p4wd . -p4pg hosts < inputfile.inp > outfile.out

where hosts contains:

head 0 /ptemp/charmm
head 1 /ptemp/charmm 
n01  1 /ptemp/charmm
n01  1 /ptemp/charmm

charmm issues an error over the p4wd and p4pg switches.  When run without
these switches, charmm runs but only uses a single CPU.  Any help
resolving these issues would be greatly appreciated.

- Greg