AMBER Archive (2002)

Subject: Re: compiling amber 7 with Intel Fortran Compiler 6.0

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Wed Sep 25 2002 - 15:05:45 CDT

Hello,

I routinely build sander with those ifc options included in the
compilation environment variables, L0, ..., L3.
The MACHINEFLAGS environment variable is for preprocessor defines.
We are working on code modifications to enhance performance
using the SIMD vectorization of SSE2.

Here's a Machine.ifc
#! /bin/csh -f
########################################################################
# #
# Copyright (c) 1986, 1991, 1995 #
# Regents of the University of California #
# #
# All Rights Reserved #
# #
# Machine Dependency Handling System #
# #
# Bill Ross ross_at_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 #
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# #
########################################################################

#
#
setenv MACHINE "linux/FreeBSD PC, intel compiler"
setenv MACH Linux
setenv MACHINEFLAGS " -DMEM_ALLOC"

# CPP is the cpp for this machine
setenv CPP "/lib/cpp -traditional "
setenv CC "gcc"

# SYSDIR is the name of the system-specific source directory relative to src/*/
setenv SYSDIR Machines/standard

# COMPILER ALIASES:

# LOADER/LINKER:
setenv LOAD "ifc "
setenv LOADLIB " -lPEPCF90 -lsvml "

# little or no optimization:
setenv L0 "ifc -c -w -g -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_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
Case Group
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, 25 Sep 2002, ramon kleber da rocha wrote:

>
> Dear all,
> I have been trying to compile amber 7 using IFC 6.0. I tried to
> modify Machine.ifc file in order to get advantage from the SSE2, that
> gives faster binaries. To do so, I included the flags "-tpp7 -xW" into the
> MACHINEFLAGS variable, but when the compilation starts I got a message
> stating that the new flags are not recognized.
> Could you please, tell me how modify properly the machine file or
> send me a copy of any machine file that works with those flags.
> Thank you in advance.
>
> ________________________________________________________________________________
> Ramon Kleber da Rocha, MSc. VOICE +55-31-3499-5765
> e-mail rkrocha_at_dedalus.lcc.ufmg.br FAX +55-31-3499-5700
>
> Laboratorio de QSAR e Modelagem Molecular
> Nucleo de Estudos em Quimica Medicinal - NEQUIM - http://www.qui.ufmg.br/~nequim
> Departamento de Quimica - Universidade Federal de Minas Gerais - (DQ/ICEx/UFMG)
> ---
> The World is my Fatherland, Science is my Religion. Christiaan Huygens 1629-1695
> ________________________________________________________________________________
>