Re: Amber 6.0 on Linux Cluster

From: Tru <>
Date: Mon 12 Nov 2001 11:17:19 +0100

On Sat, Nov 10, 2001 at 09:34:27AM -0800, C. Singer wrote:
> hi all,
> running Mpich on an i686 PC cluster w/RedHat, interested in finding out
> about a couple things in the Machine.g77_mpich file:


Here is our stripped down MACHINE for mpich/amber6/gnu compilers :

setenv MPICH /home/Bis/shared/rh71/mpich-1.2.2
setenv MPICH_INCLUDE $MPICH/include
setenv MPICH_LIB $MPICH/lib
setenv MACHINE "linux/FreeBSD PC"
setenv MACH Linux
setenv CPP "/lib/cpp -traditional -I$MPICH_INCLUDE"
setenv SYSDIR Machines/g77
setenv LOAD "mpif77 -O6"
setenv LOADLIB "-lm "
setenv G77_COMPAT "-fno-globals -ff90 -funix-intrinsics-hide"
setenv L0 "mpif77 -c -g"
setenv L1 "mpif77 -c -O -m486 -malign-double -ffast-math -fomit-frame-pointer $G77_COMPAT"
setenv L2 "mpif77 -c -O3 -m486 -malign-double -ffast-math -fomit-frame-pointer $G77_COMPAT"
setenv L3 "mpif77 -c -O3 -m486 -malign-double -ffast-math -fomit-frame-pointer $G77_COMPAT"
setenv RANLIB ranlib

> optimization under gcc?

sander does not seams to be sensitive to optimisation flags
(at least not as much as CHARMM is).

> 2) still curious about the line:
> setenv MPICH_LIB mpich
see above :)



Dr Tru Huynh          | | tel/fax +33 1 45 68 87 37/19
Institut Pasteur, 25-28 rue du Docteur Roux, 75724 Paris CEDEX 15 France  
Received on Mon Nov 12 2001 - 02:17:19 PST
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