[gmx-users] How to complie gromacs on sgi Altix450?

Martin Hoefling martin.hoefling at gmx.de
Mon Sep 14 10:56:11 CEST 2009

Am 14.09.2009 um 09:16 schrieb Jan Jakubik:

>> ======================
>> There are some install information, I holp  someone can help me !
>> I have met some mistakes while installing gromacs on SGI Altix450  
>> workstaion.
>> The Operating System is SUSE 10 .
>> My fortran complier is intel fortran complier (11.1 version).
>> I have successfully installed mpich2-1.1.1p1 and fftw3.2.2 .
>> But when I install gromacs-4.0.5 with "--disable-float" ,there are  
>> some errors occured like this:
>> ;;;;;;;;;;;;;;;;;;;;;;;;;;
>> checking main for -lfftw... no
>> error

Well, this looks to me as if the fftw library is not installed or  
cannot be found. Check if you have installed / compiled fftw (also  
with the same fp precision as you used when compiling gromacs). Or  
maybe fftw is just not in the (dynamic-) library linking paths?

Good luck

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