[gmx-users] SSE4 → AVX2

[nicola staffolani]

Thanks Mark!

When I type "cmake -DGMX_SIMD=AVX_256" in the terminal, do I have to be in
a specific folder?

If I type "printenv", I cannot see any environment variable called
GMX_SIMD...

And in the link
<http://www.gromacs.org/Documentation/Installation_Instructions?highlight=install+guide#using-cmake-command-line-options>
you provided me, there is a small difference: the dots:

cmake .. -DGMX_GPU=ON -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/home/marydoe/programs




2014-08-27 11:59 GMT+02:00 Mark Abraham <mark.j.abraham at gmail.com>:

> Sorry, second link should have been
>
> http://www.gromacs.org/Documentation/Installation_Instructions?highlight=install+guide#using-cmake-command-line-options
>
>
> On Wed, Aug 27, 2014 at 11:57 AM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > Assuming your compiler is up to the job (which it is if you followed the
> > install guide and got a recent compiler),
> >
> > cmake -DGMX_SIMD=AVX_256
> >
> > See
> >
> http://www.gromacs.org/Documentation/Installation_Instructions?highlight=install+guide#simd-support
> > and
> >
> http://www.gromacs.org/Documentation/Installation_Instructions?highlight=install+guide#TOC
> >
> > (Same for 4.6, but the option is named differently, so
> > -DGMX_CPU_ACCELERATION=AVX_256)
> >
> > Mark
> >
> >
> > On Wed, Aug 27, 2014 at 10:44 AM, nicola staffolani <
> > n.staffolani at unitus.it> wrote:
> >
> >> Dear Gromacs users & developers,
> >>
> >> my computer tells me that, if I'd use AVX_256 instead of SSE4, then my
> >> simulations would be done much faster. Which changes in which files do I
> >> have to do in order to achieve this? I have serched the mailing list but
> >> couldn't find the explicit answer: I warn you that I am not so much of a
> >> geek, therefore suggesting me, for example, to change the path, without
> >> telling me which precise actions I have to carry on (for example, as
> >> already said, which lines I have to change/add in which file) in order
> to
> >> achieve this, will only generate the next email from my side and then,
> >> since by then you will have already started answering me, you will lose
> >> more time answering me back than if you would have precisely described
> in
> >> the first reply the order of precise actions needed to be done in order
> to
> >> achieve the goal ;)
> >>
> >> Thank you for helping and have a nice day/night, ​
> >>
> >> ​Nicola​
> >> --
> >> Nicola Staffolani PhD
> >> Biophysics & Nanoscience Centre CNISM <http://www.unitus.it/biophysics>
> >> Università della Tuscia
> >> Largo dell'Università s.n.c., I-01100 Viterbo
> >> email: n.staffolani at unitus.it
> >> tel.: +39 0761 35 70 27; fax: +39 0761 35 71 36
> >> --
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> >
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-- 
Nicola Staffolani PhD
Biophysics & Nanoscience Centre CNISM <http://www.unitus.it/biophysics>
Università della Tuscia
Largo dell'Università s.n.c., I-01100 Viterbo
email: n.staffolani at unitus.it
tel.: +39 0761 35 70 27; fax: +39 0761 35 71 36