AMBER Archive (2005)

Subject: Re: AMBER: AMBER on g5 10.4 w/g95 or gfortran

From: justin litchfield (litch_at_stanford.edu)
Date: Tue Aug 16 2005 - 11:27:26 CDT


yes i'm currently running that exact setup - though i've got g95 and
gcc 4.1.0. you should be able to update those using fink. attached
is my config.h. if this doesn't work, or if anyone sees something in
mine that is contributing to the low speed, i'd love to know.

i very highly recommend using the xlf/xlc compiler as it was much
much faster (several x) but i used up my trial period and my advisor
doesn't want to buy me compilers.

cheers,

justin



  • application/octet-stream attachment: config.h

On Aug 16, 2005, at 8:12 AM, Rachel Burdge wrote:

> Hello -
>
> I was wondering if anyone has had success compiling AMBER on a g5
> MacOS
> 10.4 using either g95 or gfortran. I've been able to compile part of
> the src directory, but compilation (with g95) fails at
>
> g95 -c -ffree-form -o mdread.QMMM.o _mdread.f
> Internal error: temp_array(): Can't find array part of expression
> make[1]: *** [mdread.QMMM.o] Error 1
>
> Any suggestions? Compiler information/config.h info follows.
>
> Thanks!
>
> Rachel
>
> # gcc -v
> Using built-in specs.
> Target: powerpc-apple-darwin8
> Configured with: /private/var/tmp/gcc/gcc-5026.obj~19/src/configure
> --disable-checking --prefix=/usr --mandir=/share/man
> --enable-languages=c,objc,c++,obj-c++
> --program-transform-name=/^[cg][^+.-]*$/s/$/-4.0/
> --with-gxx-include-dir=/include/gcc/darwin/4.0/c++
> --build=powerpc-apple-darwin8 --host=powerpc-apple-darwin8
> --target=powerpc-apple-darwin8
> Thread model: posix
> gcc version 4.0.0 (Apple Computer, Inc. build 5026)
>
>
> # g95 -v
> Using built-in specs.
> Target:
> Configured with: /Users/andy/g95/osx/gcc.osx/configure
> --enable-languages=c
> Thread model: posix
> gcc version 4.0.1 (g95!) Aug 13 2005
>
> # gfortran -v
> Using built-in specs.
> Target: powerpc-apple-darwin8.1.0
> Configured with: ../gcc-4.1-20050611/configure --enable-threads=posix
> --enable-languages=c++,f95
> Thread model: posix
> gcc version 4.1.0 20050611 (experimental)
>
> Useful config.h information:
>
> AMBERBUILDFLAGS=
> LOCALFLAGS=
> USE_BLASLIB=$(SOURCE_COMPILED)
> USE_LAPACKLIB=$(SOURCE_COMPILED)
> USE_LMODLIB=$(LMOD_UNAVAILABLE)
>
> CC= gcc
> CPLUSPLUS=g++
> ALTCC=gcc
> CFLAGS=-O2 $(AMBERBUILDFLAGS)
> ALTCFLAGS= $(AMBERBUILDFLAGS)
> CPPFLAGS= $(AMBERBUILDFLAGS)
>
> FPPFLAGS= -P -I$(AMBER_SRC)/include $(AMBERBUILDFLAGS)
> FPP= cpp -traditional $(FPPFLAGS)
> FC= g95
> FFLAGS= $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> FOPTFLAGS= $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> FPP_PREFIX= _
> FREEFORMAT_FLAG= -ffree-form
>
> LOAD= g95 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> LOADCC= gcc -static $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> LOADLIB=
> LOADPTRAJ= g95 -nofor_main $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> XHOME= /usr/X11R6
>
> ----------------------------------------------------------------------
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