AMBER Archive (2001)

Subject: Amber 6.0 on Linux Cluster

From: C. Singer (singerc_at_gaia.ecs.csus.edu)
Date: Sat Nov 10 2001 - 11:34:27 CST

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:

1) for setting the MACHINEFLAGS, the default settings are:

        setenv MACHINEFLAGS "-DISTAR2 -DREGNML -DMPI"

after reading the 0README.parallel file, it is suggested that the flags
-DMPI_NATIVE and -I/path_to_mpich_mpif.h also be added.

the question i have is this: in addition to these flags, what sort of
success have others had in using other flags (e.g. Ewald specific flags
such as -DEWALD, etc. ?). optimization under gcc? expanding functionality
of AMBER... ?

2) still curious about the line:

        setenv MPICH_LIB mpich

does the value "mpich" need to be customized for my system? what should it
be? the previous line,

        setenv MPICH_LIBDIR $MPICH_HOME/lib

declares the mpich library, so it is not clear what this MPICH_LIB
variable is actually referring to.

gratefully yours,
charles