[AMBER] Can pmemd.cuda.MPI do SMD on GPUs?

From: Xing <stecue.gmail.com>
Date: Wed, 16 Aug 2017 17:16:47 -0400

Dear all,

I'm trying to use pmemd.cuda.MPI to run Steered MD (jar=1) on two GPUs. However the system will blow up within 10 steps while the pmemd.MPI will run without a problem on CPUs. I used pmemd.cuda.MPI
for "normal" molecular dynamics and it worked fine. Could this be some bug caused by the GPU precision limit? Is there a workaround if it is a bug?

Thanks and best wishes,


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Received on Wed Aug 16 2017 - 14:30:02 PDT
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