[gmx-users] SSE4 → AVX2

Szilárd Páll pall.szilard at gmail.com
Wed Aug 27 12:01:36 CEST 2014

Correction: I meant AVX_256, not AVX2.

On Wed, Aug 27, 2014 at 12:00 PM, Szilárd Páll <pall.szilard at gmail.com> wrote:
> Normally the highest supported SIMD instructions set, which is in your
> case AVX2, is detected during configuration phase. The fact that you
> are getting that message means that:
> - you are cross-compiling on an SSE4.1 node (e.g. cluster head node)
> for AVX2 machines;
> - your compiler does not support AVX/AVX2 and SSE4.1 was chosen as
> fallback; cmake should have warned about this during configuration.
> What is your hardware/software setup? Using -DGMX_SIMD=AVX2 should
> work in the former case.
> Cheers,
> --
> Szilárd
> 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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