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Coarse-grained simulations and GPU
- khuongtg
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8 years 11 months ago #4550
by khuongtg
Coarse-grained simulations and GPU was created by khuongtg
Hi all,
Is there any ways to run coarse-grained simulations using Gromacs on GPU computer?
Is there any ways to run coarse-grained simulations using Gromacs on GPU computer?
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- khuongtg
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8 years 11 months ago #4565
by khuongtg
Replied by khuongtg on topic Coarse-grained simulations and GPU
Sorry for asking too general question.
In the gromacs manual said that native GPU acceleration is only supported with Verlet. And Verlet is non-standard for Martini. So we have to use cutoff-scheme=group to run CG, right? and that mean we can not run CG with GPU?
Therefore, I want to know is there any solution to run CG with GPU.
Looking to get more information from you all.
Thanks,
Khuong
In the gromacs manual said that native GPU acceleration is only supported with Verlet. And Verlet is non-standard for Martini. So we have to use cutoff-scheme=group to run CG, right? and that mean we can not run CG with GPU?
Therefore, I want to know is there any solution to run CG with GPU.
Looking to get more information from you all.
Thanks,
Khuong
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8 years 10 months ago #4570
by siewert
Replied by siewert on topic Coarse-grained simulations and GPU
Hi,
yes, you can use Martini on GPUs with Verlet neighbor search, see the changes in input parameters
in the example input file martini_v2.x_example.mdp to be found on:
md.chem.rug.nl/cgmartini/index.php/force...ers/input-parameters
Good luck!
yes, you can use Martini on GPUs with Verlet neighbor search, see the changes in input parameters
in the example input file martini_v2.x_example.mdp to be found on:
md.chem.rug.nl/cgmartini/index.php/force...ers/input-parameters
Good luck!
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8 years 8 months ago #4817
by khuongtg
Replied by khuongtg on topic Coarse-grained simulations and GPU
Hi Siewert and all,
I have tried Verlet neighbor search and it's really fast. The new .mdp example that' really helpful.
This is the newest one: md.chem.rug.nl/cgmartini/images/paramete...tini_v2.x_new-rf.mdp
Thank you very much.
Khuong
I have tried Verlet neighbor search and it's really fast. The new .mdp example that' really helpful.
This is the newest one: md.chem.rug.nl/cgmartini/images/paramete...tini_v2.x_new-rf.mdp
Thank you very much.
Khuong
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