[gmx-users] SSE4 → AVX2

[Mark Abraham]

Hi,

Right, this is where you need to understand how you did (or want to) tell
cmake how to find the GROMACS source code directory; I can't know that,
which is why I linked the documentation ;-) You need to be in the right
folder, if you want to do an in-source build, or name the right folder, if
you want to do an out-of-source build. See
http://www.gromacs.org/Documentation/Installation_Instructions?highlight=install+guide#configuring-with-cmake.
If you're following the instructions there, then you want cmake ..
-DGMX_SIMD=AVX_256.

You're passing a variable to cmake with -DGMX_SIMD=whatever, not setting an
environment variable.

Mark


On Wed, Aug 27, 2014 at 12:20 PM, nicola staffolani <n.staffolani at unitus.it>
wrote:

> 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
> > >> --
> > >> Gromacs Users mailing list
> > >>
> > >> * Please search the archive at
> > >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > >> posting!
> > >>
> > >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > >>
> > >> * For (un)subscribe requests visit
> > >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > >> send a mail to gmx-users-request at gromacs.org.
> > >>
> > >
> > >
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request at gromacs.org.
> >
>
>
>
> --
> 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
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>