[gmx-users] gfortran and gromacs-3.3.1

[David van der Spoel]

Jeffrey Gardner wrote:
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> Hi folks,
> I'm having issues with compiling gromacs-3.3 using the gfortran that
> comes with gcc-4.1.1.
> It bombs out rather quickly with the following (on amd64) :

I don't know an answer to your problem, but gromacs will *not* get 
faster by using fortran (since the assembly loops are twice as fast).


> 
> **********************************************************************
>>>>>>> Gromacs nonbonded kernel generator (-h for help)
>>>>>>> Generating single precision functions in Fortran77.
>>>>>>> Using Gromacs software version of 1/sqrt(x).
> Progress: 100%
> make  all-am
> make[6]: Entering directory
> `/var/tmp/portage/gromacs-3.3/work/gromacs-3.3/src/gmxlib/nonbonded/nb_kernel'
> if /bin/sh ../../../../libtool --tag=CC --mode=compile mpicc
> - -DHAVE_CONFIG_H -I. -I. -I../../../../src  -I../../../../include
> - -DGMXLIBDIR=\"/usr/share/gromacs-3.3/top\"   -march=opteron
> - -fomit-frame-pointer -O3 -pipe -MT nb_kernel.lo -MD -MP -MF
> ".deps/nb_kernel.Tpo" -c -o nb_kernel.lo nb_kernel.c; \
> then mv -f ".deps/nb_kernel.Tpo" ".deps/nb_kernel.Plo"; else rm -f
> ".deps/nb_kernel.Tpo"; exit 1; fi
> /bin/sh ../../../../libtool --tag=F77 --mode=compile
> x86_64-pc-linux-gnu-gfortran  -O3 -ffast-math -fomit-frame-pointer
> - -finline-functions -funroll-all-loops -Wall -Wno-unused -c -o
> nb_kernel010_f.lo nb_kernel010_f.f
> /bin/sh ../../../../libtool --tag=F77 --mode=compile
> x86_64-pc-linux-gnu-gfortran  -O3 -ffast-math -fomit-frame-pointer
> - -finline-functions -funroll-all-loops -Wall -Wno-unused -c -o
> nb_kernel020_f.lo nb_kernel020_f.f
>  x86_64-pc-linux-gnu-gfortran -O3 -ffast-math -fomit-frame-pointer
> - -finline-functions -funroll-all-loops -Wall -Wno-unused -c
> nb_kernel010_f.f -o nb_kernel010_f.o
>  x86_64-pc-linux-gnu-gfortran -O3 -ffast-math -fomit-frame-pointer
> - -finline-functions -funroll-all-loops -Wall -Wno-unused -c
> nb_kernel020_f.f -o nb_kernel020_f.o
>  In file nb_kernel020_f.f:129
> 
>           iexp             = rshift(and(bval,expmask),expshift)
>                             1
> Error: Function 'rshift' at (1) has no IMPLICIT type
>  In file nb_kernel020_f.f:131
> 
>      &   rshift(and(bval,or(fractmask,explsb)),fractshift)
>         1
> Error: Function 'rshift' at (1) has no IMPLICIT type
>  In file nb_kernel020_f.f:285
> 
>           iexp             = rshift(and(bval,expmask),expshift)
>                             1
> Error: Function 'rshift' at (1) has no IMPLICIT type
>  In file nb_kernel020_f.f:287
> 
>      &   rshift(and(bval,or(fractmask,explsb)),fractshift)
>         1
> Error: Function 'rshift' at (1) has no IMPLICIT type
> make[6]: *** [nb_kernel020_f.lo] Error 1
> make[6]: *** Waiting for unfinished jobs....
>  mpicc -DHAVE_CONFIG_H -I. -I. -I../../../../src -I../../../../include
> - -DGMXLIBDIR=\"/usr/share/gromacs-3.3/top\" -march=opteron
> - -fomit-frame-pointer -O3 -pipe -MT nb_kernel.lo -MD -MP -MF
> .deps/nb_kernel.Tpo -c nb_kernel.c -o nb_kernel.o
> make[6]: Leaving directory
> `/var/tmp/portage/gromacs-3.3/work/gromacs-3.3/src/gmxlib/nonbonded/nb_kernel'
> ......
> 
> !!! ERROR: sci-chemistry/gromacs-3.3 failed.
> *********************************************************************
> 
> Searching the "no IMPLICIT type" error produced a lot of patches
> submitted to gcc early in 2005. Anybody have any ideas where to look, or
> should I just continue to use g77?
> 
> Thanks,
> Jeff Gardner ( je_fro )
> - --
> Jeffrey Gardner
> Department of Biology and Biochemistry
> University of Houston
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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