[gmx-users] Installation - can I skip auto-vectorization?

[David]

On Wed, 2005-06-01 at 14:30 -0500, Nathan Moore wrote:
> Thanks for the clarification on the install problem.  I'm now dealing with
> another issue.  The code dies half-way through make on the
> auto-vectorization step.  I'm cross-compiling (on one PowerPC machine, for
> a different PowerPC architecture).  The output is,
> 
try compiling mkinl with -g
cd src/gmxlib
make CFLAGS=-g mkinl
cd ../..
make install

> ...
> >>> This is the GROMACS code generator for MD & MC inner loops
> >>> It will generate single precision C code in file innerc.c
> >>> Using gromacs invsqrt code
> >>> Inlining gromacs invsqrt code
> >>> Using normal solvent optimized loops
> >>> Prefetching forces in loops: none
> >>> Nonthreaded inner loops
> >>> Vectorizing invsqrt in loops:none
> Error creating file innerc.c
> make[3]: *** [innerc.c] Error 255
> make[3]: Leaving directory
> `/bglhome/usr2/ntmoore/GROMACS/gromacs-3.2/src/gmxlib'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/bglhome/usr2/ntmoore/GROMACS/gromacs-3.2/src'
> make[1]: *** [all] Error 2
> make[1]: Leaving directory `/bglhome/usr2/ntmoore/GROMACS/gromacs-3.2/src'
> make: *** [all-recursive] Error 1
> 
> Is there a special config flag that I need to turn on to disable this
> auto-vectorization?  Can I skip this section by inputting specifics of the
> chip (ie CFLAGS="-qarch=440d -qtune=440 -O4",  strangely, including those
> flags in the following way causes configure to fail:
> 
> ./configure \
>         --enable-mpi \
>         F77='xlf' \
>         CC='cc' \
>         MPICC='cc' \
>         CFLAGS="-I/sys/include" \
>         CPPFLAGS="-qarch=440d -qtune=440 -O4
> -I/home/usr/ntmoore/lib/fftw-mpi-single/include" \
>         LDFLAGS="-L/sys/lib -L/home/usr/ntmoore/lib/fftw-mpi-single/lib" \
>         LIBS=" -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -lfftw
> -lfftw_mpi -lrfftw -lrfftw_mpi" \
>         --build=ppc-linux-gnu \
>         --target=ppc-bgl-blrtsgnu \
>         --host=powerpc
> 
> )?
> 
> Thanks again - I do appreciate the help!
> 
> Nathan Moore
> University of Minnesota Physics
> 
> 
> 
> > On Tue, 2005-05-31 at 16:58 -0500, Nathan Moore wrote:
> >> Greetings,
> >>
> >> I'm working to install GROMACS on a parallel machine.  I have MPIch
> >> available, as well as the FFTW library.  Several questions have arisen:
> >>
> >> (1) What is the difference between the value of "LIBS" and "LDFLAGS" in
> >> the configure script?  Is, for example, the following ./configure
> >> argument
> >> acceptable:
> >> LDFLAGS="-I/home/usr/ntmoore/lib/fftw-mpi-single/include -L/sys/lib
> >> -lmpich.rts -lfftw_mpi"
> >
> > CPPFLAGS="-I/home/usr/ntmoore/lib/fftw-mpi-single/include"
> > LDFLAGS="-L/sys/lib -L/home/usr/ntmoore/lib/fftw-mpi-single/lib"
> > LIBS="-lmpich.rts"
> > CC=mpicc
> >
> >>
> >> (2) I noticed after compiling fftw that several variations of the
> >> library
> >> were created.  Which of the available set, {libfftw libfftw_mpi librfftw
> >> librfftw_mpi}, should I include?
> > configure will find the right one if you give it the right directory
> > (see above)
> >>
> >> (3) Is it possible to replace fftw with a vendor-supplied Lapack fft
> >> package?  (essl/cxml/sgimath/sunperf etc)?
> > Not yet.
> >>
> >> (4) any example config scripts from an MPI machine would be greatly
> >> appreciated!
> >>
> >> Best Regards,
> >>
> >> Nathan Moore
> >> University of Minnesota Physics
> >>
> >>
> >> _______________________________________________
> >> gmx-users mailing list
> >> gmx-users at gromacs.org
> >> http://www.gromacs.org/mailman/listinfo/gmx-users
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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://xray.bmc.uu.se/~spoel
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> >
> >
> > _______________________________________________
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> >
> 
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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://xray.bmc.uu.se/~spoel
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