[gmx-users] Help

Vytautas Rakeviius vytautas1987 at yahoo.com
Wed Jul 11 14:52:50 CEST 2018


 https://www.urbandictionary.com/define.php?term=btw :) He wants you to try never version 2018.2:
ftp://ftp.gromacs.org/pub/gromacs/gromacs-2018.2.tar.gz
Also try different fftw options.
On cmake line add:
-DGMX_FFT_LIBRARY=xxx
where xxx can be fftw, mkl or fftpack. You also need proper stuff installed on our system for some of those options others will cause slow downs.



    On Wednesday, July 11, 2018, 3:13:57 PM GMT+3, Maximiliano Sebastián Castillo <mcastillo at itba.edu.ar> wrote:  
 
 Sorry, but... what is BTW 2018.2? Another software?

El mié., 11 jul. 2018 a las 6:50, Mark Abraham (<mark.j.abraham at gmail.com>)
escribió:

> Hi,
>
> I haven't seen that, and don't know how to guess what might make it work.
> BTW 2018.2 is a better idea to install.
>
> Mark
>
> On Wed, Jul 11, 2018 at 3:34 AM Maximiliano Sebastián Castillo <
> mcastillo at itba.edu.ar> wrote:
>
> > Hello,
> > I have the next problem:
> > [  1%] No patch step for 'fftwBuild'
> > [  1%] No update step for 'fftwBuild'
> > [  1%] Performing configure step for 'fftwBuild'
> > checking for a BSD-compatible install... /usr/bin/install -c
> > checking whether build environment is sane... configure: error: unsafe
> > srcdir value: '/home/maximiliano/Proyecto
> > Final/gromacs-2018/build/src/contrib/fftw/fftwBuild-prefix/src/fftwBuild'
> > src/contrib/fftw/CMakeFiles/fftwBuild.dir/build.make:109: recipe for
> target
> >
> 'src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/fftwBuild-configure'
> > failed
> > make[2]: ***
> >
> [src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/fftwBuild-configure]
> > Error 1
> > CMakeFiles/Makefile2:1440: recipe for target
> > 'src/contrib/fftw/CMakeFiles/fftwBuild.dir/all' failed
> > make[1]: *** [src/contrib/fftw/CMakeFiles/fftwBuild.dir/all] Error 2
> > Makefile:162: recipe for target 'all' failed
> > make: *** [all] Error 2
> >
> >
> > What can I do for it?
> > Thank you.
> > Best regards.
> > --
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