[gmx-users] Re: Req for GROMACS config in cygwin

Nuno R. L. Ferreira nunolf at ci.uc.pt
Fri Jan 13 10:32:12 CET 2006

Hi Nataraj

Cygwin running gmx was long time ago!
I no longer have that combination running. But, the problem seems to be on gmx not finding the fftw libraries.
When executing the configure script add the flags CPPFLAGS & LDFLAGS.

If the fftw was installed say at /opt/fftw, then try:

CPPFLAGS=-I/opt/fftw/include LDFLAGS=-L/opt/fftw/lib ./configure

I took the freedom to forward this message to the gmx-mailing list.
Hope it helps.

Best regards,

P.S. BTW, try a linux distro. You won't be disappointed.

  ----- Original Message ----- 
  From: Nataraj Balakrishnan 
  To: nunolf at ci.uc.pt 
  Sent: Friday, January 13, 2006 5:30 AM
  Subject: Req for GROMACS config in cygwin

  Dear Sir,
           I have seen your replies regarding usage of GROMACS in Cygwin in gmxuser forum. I am having a serious error while I run my configure program of gromacs. It ends up with the error of following last lines of the terminal. 

  checking for fseeko... yes
  checking for sqrt in -lm... yes
  checking for fftw3.h... yes
  checking for main in -lfftw3f... no
  configure: error: Cannot find fftw3f library

  I stricly followed the steps of configuration and installation of fftw as per the guidliness GROMACS webpage. the FFTW installed without any 
  error generated.  Infact I installed FFTW both as double precision and float option as per the guidliness in GROMACS webpage.

  But it really a problem when comes to the GROMACS configuration.

  Kindly help to fix the problem.

  with regards,

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