Hello,
We have used ifc with amber 7 and the amber development version.
I recall that other posters to the list have had problems using
ifc with amber 6. I have not searched for those posts to
discover their problems. Amber 5 predates my experience.
The MACHINE file below is for ifc on pentium4's running
mpich with static linking. Change -xW to -axW to enable
execution on non-pentium4's.
#! /bin/csh -f
########################################################################
# #
# Copyright (c) 1986, 1991, 1995 #
# Regents of the University of California #
# #
# All Rights Reserved #
# #
# Machine Dependency Handling System #
# #
# Bill Ross ross.cgl.ucsf.edu #
# An extension of work of George Seibel #
# #
# Dependencies written by various authors. #
# #
# Permission to use, copy, modify, and distribute this software and #
# its documentation for any purpose and without fee is hereby #
# granted, provided that the above copyright notice appear in all #
# copies and that both that copyright notice and this permission #
# notice appear in supporting documentation, and that the name of #
# the University of California not be used in advertising or #
# publicity pertaining to distribution of the software without #
# specific, written prior permission. #
# #
# THE REGENTS OF THE UNIVERSITY OF CALIFORNIA DISCLAIM ALL #
# WARRANTIES WITH REGARD TO THIS SOFTWARE, INCLUDING ALL IMPLIED #
# WARRANTIES OF MERCHANTABILITY AND FITNESS, IN NO EVENT SHALL THE #
# UNIVERSITY OF CALIFORNIA BE LIABLE FOR ANY SPECIAL, INDIRECT OR #
# CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER RESULTING FROM #
# LOSS OF USE, DATA OR PROFITS, WHETHER IN AN ACTION OF CONTRACT, #
# NEGLIGENCE OR OTHER TORTIOUS ACTION, ARISING OUT OF OR IN #
# CONNECTION WITH THE USE OR PERFORMANCE OF THIS SOFTWARE. #
# #
########################################################################
#
if ( ! $?MPICH_HOME ) then
echo "****************************************************"
echo " MPICH_HOME is not set in src/MACHINE file "
echo " set MPICH_HOME environment variable in"
echo " shell or in MACHINE file as the location"
echo " of the include/ and lib/ directories"
echo " containing mpif.h and libmpi.a or libmpich.a"
echo " of our MPICH distribution."
echo " Use: setenv MPICH_HOME /usr/local/mpich/intel-7.0 "
echo " "
echo "****************************************************"
exit 1
endif
setenv MPICH_INCLUDE $MPICH_HOME/include
setenv MPICH_LIBDIR $MPICH_HOME/lib
setenv MPICH_LIB '-lmpich'
#
setenv MACHINE "linux/FreeBSD PC, intel compiler"
setenv MACH Linux
setenv MACHINEFLAGS '-DMPI -DRLE -DROWAT -DMEM_ALLOC'
# CPP is the cpp for this machine
setenv CPP "/lib/cpp -traditional -I$MPICH_INCLUDE"
# SYSDIR is the name of the system-specific source directory relative to src/*/
setenv SYSDIR Machines/standard
# COMPILER ALIASES:
setenv CC "gcc"
# LOADER/LINKER:
setenv LOAD "ifc -static "
setenv LOADLIB " -lPEPCF90 -lsvml -L$MPICH_LIBDIR $MPICH_LIB -lm"
# little or no optimization:
setenv L0 "ifc -c -w -O0 "
# modest optimization (local scalar):
setenv L1 "ifc -c -w -O2 -tpp7 -xW"
# high scalar optimization (but not vectorization):
setenv L2 "ifc -c -w -O2 -tpp7 -xW"
# high optimization (may be vectorization, not parallelization):
setenv L3 "ifc -c -w -O3 -tpp7 -xW"
# ranlib, if it exists
setenv RANLIB ranlib
# spasms configuration
#SPASMS MACHINE.f2c_spasms_config
#SPASMS unix
#SPASMS n390
#SPASMS large
Scott Brozell, Ph.D. | e-mail: sbrozell.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-8754
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA |
http://www.scripps.edu/~sbrozell
On Wed, 12 Mar 2003, Karl N. Kirschner wrote:
> Hello everyone,
>
> I am trying to compile sander (amber5) using intel's
> compiler ifc version 7 to run in parallel using
> mpich-1.2.5. I am having no success at modifying the
> Machine files. Has anyone done this, or used ifc to
> compile a parallel version of sander? If so, I would
> greatly appreciate it if you could pass on your
> secrets.
>
> Cheers,
> Karl
>
> =====
> ------------------------------------------------
> Karl Nicholas Kirschner, Ph.D.
> National Institute of Health Fellow
> Complex Carbohydrate Research Center
> University of Georgia - Athens, Ga USA
> ------------------------------------------------
>
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Received on Wed Mar 12 2003 - 22:53:01 PST
