# How can I run MD simulation with GPU

**URL:** <https://gromacs.bioexcel.eu/t/how-can-i-run-md-simulation-with-gpu/505>\
**Category:** User discussions\
**Created:** [July 15, 2020, 6:45pm UTC](https://gromacs.bioexcel.eu/t/how-can-i-run-md-simulation-with-gpu/505 "2020-07-15T18:45:44Z")\
**Posts on this page:** 3\
**Page:** 1

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**Author:** ![Rosa\_16](https://avatars.discourse-cdn.com/v4/letter/r/77aa72/32.png) [@Rosa\_16](https://gromacs.bioexcel.eu/u/Rosa_16)\
**Post date:** [July 15, 2020, 6:45pm UTC](https://gromacs.bioexcel.eu/t/how-can-i-run-md-simulation-with-gpu/505/1 "2020-07-15T18:45:45Z")

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GROMACS version: 2020.1  
GROMACS modification: No

Hello friends,

I am a new Gromacs here. I have installed the chemical MD simulations software using the instructions provided by the developers on the Gromacs website.

![image](https://europe1.discourse-cdn.com/flex017/uploads/bioexcel1/original/1X/0fe5e993c232e53fd4c5de8b0e4953b4948622a8.png)

While I was installing Gromacs the software told me it would not consider any GPUs for my simulations. However, I would like Gromacs to use GPU (-DGMX\_GPU=ON) to run my simulations. Is it possible to turn usage of GPU for mdrun on without having to reinstall the software? Or would I have to delete and reinstall with command line -DGMX\_GPU=ON. Please let me know as any help is appreciated.

Best regards.

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**Author:** ![jalemkul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/jalemkul/32/18_2.png) [@jalemkul](https://gromacs.bioexcel.eu/u/jalemkul)\
**Post date:** [July 15, 2020, 8:17pm UTC](https://gromacs.bioexcel.eu/t/how-can-i-run-md-simulation-with-gpu/505/2 "2020-07-15T20:17:54Z")

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You need to install with `-DGMX_GPU=ON` if you want to use GPU hardware.

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<div class="post-metadata">

**Author:** ![Rosa\_16](https://avatars.discourse-cdn.com/v4/letter/r/77aa72/32.png) [@Rosa\_16](https://gromacs.bioexcel.eu/u/Rosa_16)\
**Post date:** [July 15, 2020, 8:45pm UTC](https://gromacs.bioexcel.eu/t/how-can-i-run-md-simulation-with-gpu/505/3 "2020-07-15T20:45:54Z")

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Thank you for your reply. I will re-install Gromacs with this command.
