[gmx-users] installing Gromacs with non-standard location of LAM/MPI

Erik Lindahl lindahl at sbc.su.se
Wed Jun 7 10:37:25 CEST 2006


On Jun 7, 2006, at 6:53 AM, Mark Abraham wrote:

> Ivica Res wrote:
>> Dear Mark,
>> Thank you for the prompt answer.
>> I did, however, compile FFTW with the --enable-float option,
>> as I tried to explain in the original message.
> Ahh true.
>> It is my understanding that this gives me the float version
>> of FFTW, doesn't it. Is there any other reason why
>> this linking might not function?
> While it is true that some configure scripts will pick up  
> environment values for LDFLAGS, CPPFLAGS, etc. I am not aware of  
> any evidence that gromacs is one of them. I have always specified  
> LDFLAGS='-lblah -L/usr/XXX -lfoo' and such on the configure command  
> line and found that to work as expected. Perhaps you could try that.

We're relying completely on automake/autoconf, and they do pick up  
the environment variables as long as you define them _before_  
running ./configure.

Make sure that the single precision library libfftw3f.a is present in  
the installed location (e.g. /home/joe/software/lib), and - if it's  
nonstandard - that you've set this location in LDFLAGS.

If you want to link in specific libraries (e.g. BLAS), the prescribed  
way to do it is apparently in the environment variable LIBS, but at  
least for gcc it seems to work fine if you put them in LDFLAGS too.

If everything else fails, search config.log for the text you got on  
stdout, and you will find the actual compiler error message a couple  
of lines up.



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