[gmx-users] GROMACS3.3.1 - configure: error: invalid variable name: –-with-fft

João M. Damas jmdamas at itqb.unl.pt
Thu Apr 6 13:50:05 CEST 2017

Hi Simon,

Assuming you are copying/pasting the command you are running, it seems to
me that the first hyphen of the flag is rather a dash or a minus sign

Can you rather try: ./configure --with-fft=fftpack


On Thu, Apr 6, 2017 at 10:12 AM, Simon Kit Sang Chu <simoncks1994 at gmail.com>

> Hi everyone,
> Due to some technical issues, I have to install gromacs 3.3.1 in order to
> incorporate my desired forcefield. Following the instructions, I have to
> switch the FFT library to fftpack. However, I run into this error whenever
> I choose the option --with-fft, regardless the library chosen.
> ./configure –-with-fft=fftpack
> configure: error: invalid variable name: –-with-fft
> I checked ./configure and ./configure -h. Indeed, the option is available.
> From ./configure,
> --with-fft=[fftw3/fftw2/mkl(>=6.0)/fftpack]
>                           FFT library to use. fftw3 is default, fftpack
> built
>                           in.
> Would anyone kindly suggest possible solution or items that I could look
> into?
> Thank you.
> Regards,
> Simon
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João M. Damas
PhD Student
Protein Modelling Group
ITQB-UNL, Oeiras, Portugal

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