Using OpenMP parallelization on Windows 10

[tanoury1]

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Hi, I am using MDAnalysis on my Windows 10 laptop and was trying to run a clustering method on 4 cores as shown below. However, it only runs on a single core. What am I overlooking?

ces1, details1 = encore.ces([u1], select='index 0:55', clustering_method=clustering_method, ncores=4)

Thank you, Jerry

[IAlibay]

@tanoury1 how was MDAnalysis installed?

You need to use pip to use OpenMP: https://userguide.mdanalysis.org/stable/installation.html#installation

[IAlibay]

@tanoury1 any further updates on this?

[tanoury1]

Hi Irfan, I tried it on my Linux cluster. I created a conda env for mdanalysis using python 3.7. I then did a pip install of the code. I could not get my job to run in parallel.

As for running on my Windows machine, I am waiting for my company’s IT group to install the required C++ libraries so I can install mdanalysis with pip. We have some restrictions that will not allow me to install the required libraries. I’ll update when I get that done. Thanks for checking!!

Jerry

On Sat, Jun 11, 2022 at 4:39 AM Irfan Alibay @.***> wrote:

@tanoury1 https://github.com/tanoury1 any further updates on this?

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