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Allow the ability to add arbitrary control parameters to mdrun #2

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IAlibay opened this issue Dec 15, 2022 · 2 comments

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IAlibay commented Dec 15, 2022

Currently it probably will pick up GPUs, but not very well, nor will it play well with ntomp flags.

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RiesBen commented Mar 9, 2023 •

edited

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ntomp can be modified in the current version.
GPUs however are a headache to me. I allow to pass a gmx_kernel and to modify the simulation execution this way.
(see https://github.com/bigginlab/ABFE_workflow/blob/894b9b11ef900bc8d571fbaf325f7bd610e5e43c/abfe/template/gmx_submit_kernels/def_cpu_job.sh
and
https://github.com/bigginlab/ABFE_workflow/blob/894b9b11ef900bc8d571fbaf325f7bd610e5e43c/abfe/template/gmx_submit_kernels/def_cpu_job_cont.sh
)

Collaborator Author

IAlibay commented Mar 9, 2023

Can we not define -nb and -pme in the same way?

RiesBen added the enhancement label

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