[AMBER] pH-REMD GPU runs

From: Arjun Sharma <arjunsharma83.gmail.com>
Date: Wed, 2 Dec 2015 07:53:22 -0600

Hi,

Iím struggling to get GPU-accelerated explicit solvent pH-replica exchange jobs to run. I have access to 2 NVIDIA Tesla K20x GPUís.
Pmemd CUDA-enabled mpi build runs just fine for non-REMD runs and provides great acceleration to my simulations. However, this doesnít work for my 12-replica pH-REMD runs. Does each replica needs its own GPU ? or can GPU be shared by multiple replicas ? Is there a way I can divide 2 GPU nodes available to run 12 replicas ?

Thanks,
Arsh
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Received on Wed Dec 02 2015 - 06:00:10 PST
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