[gmx-users] Force GROMACS 5.0 to use GPU

Nizar nizar.fkub08 at gmail.com
Mon Jul 14 10:21:42 CEST 2014

Dear all gromacs user,

Can I force GROMACS 5.0 to use both CPU and GPU?

I simulate a protein using GROMACS 5.0 installed on old Macbook Pro Mid-2009 having 2,26 Core2Duo Proc and NVIDIA GeForce 9400M supporting CUDA technology. My GPU, however has computing ability of 1.1, where GROMACS 5.0 requires CUDA-capable GPU with computing ability of 2.0.

I tried to use GPU by using verlet cut-off scheme. GOMACS exactly recognised my GPU. However, GROMACS said that my GPU was incompatible as it has only computing ability of 1.1. 

I need to use all my macbook resources optimally. Using 1 core was painfully slow as i spent 3 weeks to completely simulate a protein having 40.000 atoms. I wish i could take 4-5 days if GROMACS use 2 cores of CPU and CUDA-capable GPU.

My best regards, Nizar
Medical Faculty of Brawijaya University, Indonesia

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