Translations:GROMACS/17/fr: Difference between revisions

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(Created page with "They have been compiled with Intel compilers, using Intel MKL and Open MPI 2.0.2 libraries from the default environment and are available in single- and double precision.")
 
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They have been compiled with Intel compilers, using Intel MKL and Open MPI 2.0.2 libraries from the default environment and are available in single- and double precision.
Elles sont compilées par des compilateurs Intel avec les librairies MKL Intel et Open MPI 2.0.2 à partir de l'environnement par défaut et sont disponibles en simple et double précisions.

Revision as of 21:57, 6 November 2017

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'''Notes:'''
* [[File:Warning sign 16px.png|frameless|warning]] GROMACS versions 2020.0 up to and including 2021.5 contain a bug when used on GPUs of Volta or newer generations (i.e. V100, T4 and A100) with <code>mdrun</code> option <code>-update gpu</code> that could have perturbed the virial calculation and, in turn, led to incorrect pressure coupling. The GROMACS developers state in the 2021.6 Release Notes:<ref>"Fix missing synchronization in CUDA update kernels" in GROMACS 2021.6 Release Notes [https://manual.gromacs.org/2021.6/release-notes/2021/2021.6.html#fix-missing-synchronization-in-cuda-update-kernels]</ref> <blockquote>''The GPU update is not enabled by default, so the error can only appear in simulations where it [the <code>-update gpu</code> option] was manually selected, and even in this case the error might be rare since we have not observed it in practice in the testing we have performed.''</blockquote> Further discussion of this bug can be found in the GitLab issue #4393 of the GROMACS project.<ref>Issue #4393 in GROMACS Project on GitLab.com [https://gitlab.com/gromacs/gromacs/-/issues/4393]</ref>
* Version 2020.4 and newer have been compiled for the new [[Standard software environments|Standard software environment]] <code>StdEnv/2020</code>.
* Version 2018.7 and newer have been compiled with GCC compilers and the MKL-library, as they run a bit faster.
* Older versions have been compiled with either with GCC compilers and FFTW or Intel compilers, using Intel MKL and Open MPI 2.1.1 libraries from the default environment as indicated in the table above.
* CPU (non-GPU) versions are available in both single- and double precision, with the exception of 2019.3 ('''&#8225;'''), where double precision not available for AVX512.

Elles sont compilées par des compilateurs Intel avec les librairies MKL Intel et Open MPI 2.0.2 à partir de l'environnement par défaut et sont disponibles en simple et double précisions.

Intel Math Kernel Library, a software library of optimized math routines

Message Passing Interface

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