[gmx-users] gfortran and gromacs-3.3.1

[Jeffrey Gardner]

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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) :

**********************************************************************
>>> >>> 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
Public PGP Key ID: 4A5D8F23
hkp://pgpkeys.mit.edu
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