[gmx-users] Installation of Gromacs in Alpha Tru64 unix

Kay Gottschalk kay.gottschalk at weizmann.ac.il
Thu Jun 26 13:57:00 CEST 2003

I think either you didn't configure fftw with --enable-float, or you 
are using fftw-3.0. If the latter, use fftw-2.1.5 (with ./configure 

On Thursday, June 26, 2003, at 05:24 PM, geeta at cdfd.org.in wrote:

> Hello all,
> I tried installing Gromacs and it asked for fftw header file.I 
> installed
> that also and set the environment flags and it says that
> checking for fftw...yes ,but again giving problem.Any help is 
> appreciated.I
> am pasting the error file.
> *********************************************
> 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.
> thanks in advance
> -----------------------------------------------------
> Geetha Thanu
> Center for DNA Finger Printing and Diagnostics (CDFD)
> Nacharam, Hyderabad - 500076
> I N D I A
> Phone:+91-40-7151344 Ext1208
> -----------------------------------------------------
> -
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Dr. Kay-E. Gottschalk
Department of Biological Chemistry
Weizmann Institute of Science
Tel: ++972-8-9343639
Herzl St. 1
Rehovot 76100

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