[gmx-users] GROMACS simulation with GPU at different nodes

[오태환]

Hi lists,

 

I am trying to run md simulation using GROMACS 4.6.7. on cluster.

Before I perform the GROMACS simulation, I used single node computer with 4 GPUs, and I used this command:

mpirun -np 4 mdrun_mpi -v -deffnm md_ -multi 4 -gpu_id 0123

 

However, this cluster has 5 nodes and each node has a GPU, and when I run some simulation, GROMACS only detects one GPU on master node.

 

Please suggests me the possible solutions for this issue.

 

Thanks.

 

-TaeHwan Oh