[gmx-users] error on compilation on BlueGene/P

[Mark Abraham]

Hi,

IIRC GROMACS has done something radical to FORTRAN inner loops (like removing them) since those instructions were written. Removing --enable-fortran will make your symptoms go away. The C inner loops will be fine, should you ever be running mdrun on the front end nodes.

> ... and if I add the --enable-bluegene flag :
> 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_gen_bluegene.h",
> line 163.21: 1506-1231 (S) The built-in function "__fpsub" is 
> not valid
> for the target architecture.
> 
> and more similar errors.

Sure. --enable-bluegene is only useful for the mdrun binary for the compute system.

Mark

> On 09/20/2010 05:35 PM, Fabio Affinito wrote:
> > Hi all,
> > I'm trying to install Gromacs on BG/P following the 
> instruction reported
> > here:
> > 
> http://www.gromacs.org/Downloads/Installation_Instructions/GROMACS_on_BlueGene> 
> > I ran configure:
> > ../configure --prefix=/bgp/userinternal/cin0644a/gromacs \
> >              --enable-ppc-sqrt \
> >              --disable-ppc-altivec \
> >              --enable-fortran \
> >              --with-fft=fftw3 \
> >              --without-x \
> >              CFLAGS="-O3 -qarch=auto -qtune=auto" \
> >              CC="xlc_r -q64" \
> >              CXX="xlC_r -q64" \
> >              CXXFLAGS="-O3 -qarch=auto -qtune=auto" \
> >              CPPFLAGS="-I/bgp/userinternal/cin0644a/fftwlibs/include" \
> >              F77="xlf_r -q64" \
> >              FFLAGS="-O3 -qnoprefetch -qarch=auto -qtune=auto" \
> >              LDFLAGS="-L/bgp/userinternal/cin0644a/fftwlibs/lib"
> > 
> > But when I compile with make I get this error:
> > 
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 42.10: 1506-296 (S) #include file "nbkernel010_f77_single.h" not found.
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 43.10: 1506-296 (S) #include file "nbkernel020_f77_single.h" not found.
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 44.10: 1506-296 (S) #include file "nbkernel030_f77_single.h" not found.
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 45.10: 1506-296 (S) #include file "nbkernel100_f77_single.h" not found.
> > [...]
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 114.5: 1506-045 (S) Undeclared identifier nbkernel010_f77_single.
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 115.5: 1506-045 (S) Undeclared identifier nbkernel020_f77_single.
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 116.5: 1506-045 (S) Undeclared identifier nbkernel030_f77_single.
> > 
> "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> line 117.5: 1506-045 (S) Undeclared identifier nbkernel100_f77_single.
> > 
> > 
> > Do you have any hint about that?
> > 
> > Thanks in advance!
> > 
> > F.
> > 
> > 
> 
> 
> -- 
> *********************************************
> Fabio Affinito, PhD
> CINECA
> InterUniversity Computer Center
> Via Magnanelli, 6/3
> Casalecchio di Reno (Bologna) ITALY
> +39/051/6171794 (Phone)
> e-mail: f.affinito at cineca.it
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