# Is there any way to boost mdrun

**URL:** <https://gromacs.bioexcel.eu/t/is-there-any-way-to-boost-mdrun/7556>\
**Category:** User discussions\
**Tags:** mdrun\
**Created:** [November 5, 2023, 6:56pm UTC](https://gromacs.bioexcel.eu/t/is-there-any-way-to-boost-mdrun/7556 "2023-11-05T18:56:30Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![Ashutosh](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/ashutosh/32/2587_2.png) [@Ashutosh](https://gromacs.bioexcel.eu/u/Ashutosh)\
**Post date:** [November 5, 2023, 6:56pm UTC](https://gromacs.bioexcel.eu/t/is-there-any-way-to-boost-mdrun/7556/1 "2023-11-05T18:56:30Z")

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Mdrun use 1MPI thread and 8 OMP threads and my system has 1 socket 4 cores and 8 logical processors

 ![IMG20231106002334](https://europe1.discourse-cdn.com/flex017/uploads/bioexcel1/original/2X/4/40456e7272e5a8b50d5fbf64e0704a226d939f75.jpeg)  
I think 1 MPI is 1 core but i have 4 so is there any way i can utilise them all and boost my mdrun so that it takes less time

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**Author:** ![cathrine](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/cathrine/32/1736_2.png) [@cathrine](https://gromacs.bioexcel.eu/u/cathrine)\
**Post date:** [November 7, 2023, 9:21pm UTC](https://gromacs.bioexcel.eu/t/is-there-any-way-to-boost-mdrun/7556/2 "2023-11-07T21:21:48Z")

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Hi!  
If you have a few CPU cores you can usually get better performance by focusing on domain decomposition (through thread-MPI) rather than regular Open-MP parallelization, particularly if you have a larger simulation system. You can increase the number thread-MPI threads through the `-ntmpi` flag, and it might also be beneficial to turn on thread pinning (set `-pin on`). Which settings are best always depend on your simulation system and your hardware setup, so it’s always a good idea to do a small benchmark and test a few different configurations before you launch longer runs. You can read more about setting that can impact performance here: [https://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html](https://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html)  
Hope this helped!