[gmx-users] problem in installation of gromacs

Erik Lindahl lindahl at stanford.edu
Wed Apr 16 09:09:01 CEST 2003

Hi Geetha,

The function interface has changed significantly between fftw2 and  
fftw3, so you cannot use fftw3 with the current version. The easiest  
solution is to just install fftw-2.1.3.

I have actually already written new  wrappers for fftw3, but they don't  
include any MPI transforms in fftw-3, so we'll wait a bit and see if  
it's worth backporting the patches to gromacs-3.1.x.

The next version of Gromacs will support both FFTPACK, FFTW2, FFTW3,  
and possibly version 6 of the Intel Math Kernel library if they include  
real-to-complex FFTs in the final version (the beta only has  

If anybody is interested I'll be happy to send them a copy of the new  
wrapping code, but you will have to do some coding to get them to work  
with Gromacs-3.1.x. (I don't put them on the list since I'd rather get  
the next gromacs version ready instead of supporting them, and the  
speed difference won't be huge).



On Wednesday, Apr 16, 2003, at 12:26 US/Pacific, geeta at cdfd.org.in  

> hello gromacs users,
> I am a new member.I am facing a problem while installing gromacs.
> please help me.
> I want to install gromacs in solaris.
> First i downloaded fftw-3.0-beta3.tar and did the following
> ./configure --enable-float
>                 --enable-type-prefix
> evrything went on well and iwas able to install fftw in default
> /usr/local/include directory.
> Then i downloaded gromacs-3.1.4.tar and when i say
> ./configure i am getting the following error
> checking for _FILE_OFFSET_BITS value needed for large files... 64
> checking for _LARGE_FILES value needed for large files... no
> checking for _LARGEFILE_SOURCE value needed for large files... no
> checking for fseeko... yes
> checking for sqrt in -lm... yes
> checking for sfftw.h... no
> checking for fftw.h... yes
> configure: error: Cannot find any single precision sfftw.h or fftw.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 the CPPFLAGS
> and LDFLAGS environment variables before running configure.
> That is also necessary to do if your compiler doesn't search
> /usr/local/include and /usr/local/lib by default.
> You can find information at www.gromacs.org, or in the INSTALL file.
> The error messages say fftw.h as yes and again asking for it.
> i setenv the variables to corresponding directories before
> doing ./configure.
> please help me.waiting for ur answers.
> thanks and regds
> -----------------------------------------------------
> Geetha Thanu
> Center for DNA Finger Printing and Diagnostics (CDFD)
> Nacharam, Hyderabad - 500076
> I N D I A
> Phone:+91-40-7151344 Ext1208
> Fax: +91-40-7155479
> -----------------------------------------------------
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Erik Lindahl, MSc, PhD     <lindahl at stanford.edu>
D109, Fairchild Building
Dept. Structural Biology, Stanford University School of Medicine
Tel. 650-7250754    Fax. 650-7238464

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