Hi,
Please read through and follow the detailed installation instructions at
http://www.gromacs.org/installation/index.php
Based in the limited output below it looks as if you are either
trying to install an earlier version of Gromacs without support for
FFTW-3, or you have manually selected FFTW-2.
Cheers,
Erik
On Apr 3, 2006, at 9:44 AM, raja wrote:
Dear Mr.Spoel,
Thanks for your reply. Yea I checked , the corresponding files
are
there is "/usr/local/lib". Totally 8 files and
1 folder called "pkgconfig". More I also tried to set envirnomental
variable to CPPFLAGS and LDFLAGS as command before configure but no
effect.
May I have to add these environmental variables in my .cshrc file ?.
Please suggest me any other flags to be enabled or disabled to make
configure to get path of fftw library files.
With thanks!
B.Nataraj
On Mon, 03 Apr 2006 09:06:22 +0200, "David van der Spoel"
<[EMAIL PROTECTED]> said:
raja wrote:
Dear gmxions,
I tried to compile gromacs in SGI IRIX6.5. I followed configuring
and
installing of fftw, both single and double precision as per gromacs
website. When I tried to configure gromacs...it says.." Cannot
find any
single precision fftw.h or sfftw.h". I also checked the
"/usr/local/include/". The folder contains 2 files "fftw3.f" and
"fftw3.h". More I had the experince of compiling under cygwin. So
I did
crosscheck for files under folder in cygwin (/usr/local/include/ )
found exactly same files there too as "fftw3.f" and "fftw3.h".
But the
configuration of gromacs worked in cygwin without any error,
otherhand
why it fails in SGI ? Please help me out !
Maybe you explicitly have to add /usr/local/include to the CPPFLAGS
environment variable.
Do you have the corresponding libraries in /usr/local/lib?
I also pasted detailed error output while configuring gromacs in
SGI.
####################################################################
###########
checking how to hardcode library paths into programs... immediate
checking whether stripping libraries is possible... no
checking dynamic linker characteristics... irix6.5 ld.so
checking whether ln -s works... yes
checking for sqrt in -lm... yes
checking for fftw.h... no
checking for sfftw.h... no
configure: error: Cannot find any single precision fftw.h or sfftw.h
Do you have single precision FFTW installed? If you are using
packages,
note that you also need fftw-devel to compile GROMACS. You can
find the
software at www.fftw.org, and detailed instructions at
www.gromacs.org.
If you compiled FFTW yourself:
Note that the default FFTW setup is double precision. Change the
FFTW
configuration to single with --enable-float. If you want MPI
support,
use --enable-mpi. It is a good idea to install both single & double.
If your sysadm doesn't want to install it you can do it to a
location
in your home directory and provide the correct paths in ......
####################################################################
###############
With thanks !
B.Nataraj
--
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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--
raja
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