[gmx-users] Help, Errors while compiling gromacs under Mac OS X 10.5 Leopard

[David van der Spoel]

Bonner, Carl E. wrote:
> I am trying to set up gromacs on a G4 powerbook 1.25 GB RAM, 60 MB Drive,   I
> have upgraded to OS X 10.5.  I am using the Darwinports installer. As
> instructed, I have installed XCode tools, X11 SDK.  I got xmgrace to work,
> however, gwyddion, rasmol and gromacs error on compilation.  For gromacs,  I
> get the following error:

This may mean that you have to change some compiler flags, since Leopard 
comes with a new version of gcc. Previously one had to use -faltive. 
Maybe you can read the gcc manual (man gcc) and the rerun
make CFLAGS="-faltivec"
or similar new flags. But I cannot find the right options right now..

> 
> 
> Carl-Bonners-laptop-Computer:gromacs carlbonner$ sudo port install gromacs
> Password:
> --->  Building gromacs with target all
> Error: Target org.macports.build returned: shell command " cd
> "/opt/local/var/macports/build/_opt_local_var_macports_sources_rsync.macports
> .org_release_ports_science_gromacs/work/gromacs-3.3.1" && make all " returned
> error 2
> Command output: nb_kernel010_ppc_altivec.c:145: error: 'Vvdw6' undeclared
> (first use in this function)
> nb_kernel010_ppc_altivec.c:146: error: 'Vvdw12' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:150: error: 'fs' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:159: error: 'tmp1' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:159: error: 'tmp2' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:159: error: 'tmp3' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:159: error: 'tmp4' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c: In function 'nb_kernel010nf_ppc_altivec':
> nb_kernel010_ppc_altivec.c:293: error: 'vector' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:293: error: syntax error before 'float'
> nb_kernel010_ppc_altivec.c:312: error: 'nul' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:331: error: 'shvec' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:334: error: 'ix' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:335: error: 'Vvdwtot' undeclared (first use in
> this function)
> nb_kernel010_ppc_altivec.c:339: error: 'iy' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:339: error: 'iz' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:353: error: 'dx' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:353: error: 'dy' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:353: error: 'dz' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:357: error: 'rsq' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:360: error: 'rinvsq' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:361: error: 'rinvsix' undeclared (first use in
> this function)
> nb_kernel010_ppc_altivec.c:367: error: 'c6' undeclared (first use in this
> function)
> nb_kernel010_ppc_altivec.c:367: error: 'c12' undeclared (first use in this
> function)
> make[5]: *** [nb_kernel010_ppc_altivec.lo] Error 1
> make[4]: *** [all-recursive] Error 1
> make[3]: *** [all-recursive] Error 1
> make[2]: *** [all-recursive] Error 1
> make[1]: *** [all] Error 2
> make: *** [all-recursive] Error 1
> 
> Is this a problem with my gromacs installation, Leopard, or the operator?
> 
> Thanks for any help
> 
> Carl E. Bonner, Jr., Ph.D 
> Professor of Chemistry and Materials Science 
> Norfolk State University 700 Park Avenue, Norfolk, VA 23504 
> (757) 823-2097 (voice) (757) 823-9054 (fax), 
> http://vigyan.nsu.edu/~cmr/cebonner.htm
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se