[gmx-users] RE: Gromacs 3.2.1: catastrophic error: could not open source file "sfftw.h"

[Mike Hanby]

I recompiled FFTW 2.1.5 using the --enable-type-prefix and this resolved
the config issue, however, now I'm getting an error during make:
/bin/sh: -c: line 0: unexpected EOF while looking for matching `"'

I'm using the following configure command:
$ ./configure CC=icc CXX=icpc FC=ifort F77=ifort F90=ifort --enable-sse
--enable-fortran --prefix=/share/apps/gromacs/intel/gromacs-3.2.1-s64

Here's the tail of my make log:

if /bin/sh ../../libtool --mode=compile icc -DHAVE_CONFIG_H -I. -I.
-I../../src -I/usr/X11R6/include  -I../../include
-DGMXLIBDIR=\"/share/apps/gromacs/intel/gromacs-3.2.1-s64/share/top\"
-I/share/apps/intel/cce/9.1.042/include
-I/share/apps/fftw/intel/fftw-2.1.5-s64/include -I/usr/local/include
-I/usr/include/libxml2  -O3 -I/usr/include/libxml2 -MT widget.lo -MD -MP
-MF ".deps/widget.Tpo" \
  -c -o widget.lo `test -f 'widget.c' || echo './'`widget.c; \
then mv -f ".deps/widget.Tpo" ".deps/widget.Plo"; \
else rm -f ".deps/widget.Tpo"; exit 1; \
fi
icc -DHAVE_CONFIG_H -I. -I. -I../../src -I/usr/X11R6/include
-I../../include
-DGMXLIBDIR=\"/share/apps/gromacs/intel/gromacs-3.2.1-s64/share/top\"
-I/share/apps/intel/cce/9.1.042/include
-I/share/apps/fftw/intel/fftw-2.1.5-s64/include -I/usr/local/include
-I/usr/include/libxml2 -O3 -I/usr/include/libxml2 -MT widget.lo -MD -MP
-MF .deps/widget.Tpo -c widget.c -o widget.o
/bin/sh ../../libtool --mode=link icc  -O3 -I/usr/include/libxml2
-L/share/apps/intel/cce/9.1.042/lib
-L/share/apps/fftw/intel/fftw-2.1.5-s64/lib -L/usr/X11R6/lib  -o
libgmx.la -rpath
/share/apps/gromacs/intel/gromacs-3.2.1-s64/x86_64-unknown-linux-gnu/lib
-version-info 3:0:0 3dview.lo atomprop.lo block_tx.lo bondfree.lo
calcgrid.lo calch.lo confio.lo copyrite.lo disre.lo do_fit.lo enxio.lo
ewald_util.lo fatal.lo ffscanf.lo filenm.lo futil.lo gbutil.lo fnbf.lo
gmxfio.lo ifunc.lo index.lo cinvsqrtdata.lo invblock.lo macros.lo
orires.lo main.lo maths.lo matio.lo mshift.lo mvdata.lo mvxvf.lo
names.lo network.lo nrama.lo nrjac.lo nrnb.lo pargs.lo pbc.lo pdbio.lo
princ.lo rando.lo random.lo gmx_random.lo rbin.lo readinp.lo replace.lo
rmpbc.lo shift_util.lo sortwater.lo smalloc.lo stat.lo statutil.lo
strdb.lo string2.lo symtab.lo tpxio.lo trnio.lo trxio.lo txtdump.lo
typedefs.lo viewit.lo wgms.lo wman.lo writeps.lo xdrd.lo xtcio.lo
xvgr.lo detectcpu.lo libxdrf.lo vec.lo dihres.lo xmlio.lo innerf.lo
f77_wrappers.lo mgmx.lo widget.lo -L/usr/X11R6/lib64 -lnsl -lsrfftw
-lsfftw  -lXm -lXt  -lSM -lICE -lXext -lXp -lX11  -lxml2 -lz -lpthread
-lm  -L/share/apps/intel/cce/9.1.042/lib
-L/share/apps/fftw/intel/fftw-2.1.5-s64/lib -L/usr/X11R6/lib"
-L/usr/X11R6/lib -L/share/apps/intel/fce/9.1.036/lib
-L/usr/lib/gcc/x86_64-redhat-linux/3.4.6/
-L/usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../lib64 -lsvml
-lifport -lifcore -limf -lm -lipgo -lirc -lgcc_s -lirc_s -ldl
/bin/sh: -c: line 0: unexpected EOF while looking for matching `"'
/bin/sh: -c: line 1: syntax error: unexpected end of file
make[3]: *** [libgmx.la] Error 2
make[3]: Leaving directory
`/home/makeuser/tmp/gromacs/gromacs-3.2.1_s64/gromacs-3.2.1/src/gmxlib'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory
`/home/makeuser/tmp/gromacs/gromacs-3.2.1_s64/gromacs-3.2.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory
`/home/makeuser/tmp/gromacs/gromacs-3.2.1_s64/gromacs-3.2.1/src'
make: *** [all-recursive] Error 1

-----Original Message-----
From: Mike Hanby 
Sent: Friday, January 19, 2007 8:26 AM
To: 'Discussion list for GROMACS users'
Subject: Gromacs 3.2.1: catastrophic error: could not open source file
"sfftw.h"

Sorry if this gets posted twice, I emailed it 18 hours ago and don't see
it on the list.

Howdy,

One of my users requested that I compile Gromacs 3.2.1 on our system.
I've already compiled and installed 3.3.1 and 3.3 on this system.

When I compile 3.2.1, I get the error during config:
'catastrophic error: could not open source file "sfftw.h"'

At first I figured Gromacs 3.2.1 must require FFTW 2.1.5 (I have 3.1.2
on the system) so I compiled it and reran the Gromacs 3.2.1 configure.
Same error.

I searched all of my fftw directories, and I don't see this file
anywhere.

I'm guessing that the s in sfftw.h stands for single precision? If
that's the case, I compiled single precision and double precision
versions of fftw in their own separate directories (where single
precisions are named fftw.h and doubles are dfftw.h).

If that's the case, can I resolve this by simply creating a link called
sfftw.h pointing to fftw.h?

Also, do I have to use fftw 2.1.5 for Gro 3.2.1, or can I use fftw 3?

Thanks, Mike