Re: [AMBER] Amber16 benchmark suite error

From: Ross Walker <>
Date: Fri, 6 Jan 2017 14:55:14 -0500

Hi Jacky,

Looks like something funky with your MPI installation and not with AMBER. Note the GPU implementation does not use any fancy MPI comms. It just uses it as a wrapper to do P2P communication between GPUs as such it is often way less pain to use a very vanilla MPI such as mpich2. I use MPICH 2 v3.1.4. It works great. You won't see any performance benefit from the GPU code using Intel MPI etc and infiniband is too slow to allow multi-node GPU runs so there's no need to compile the GPU code for specific interconnects.

Hope that helps.

All the best

> On Jan 6, 2017, at 01:51, jacky zhao <> wrote:
> Hi everyone
> I have run Amber16 benchmark to evaluate CUDA acceleration in my
> workstation. However, some error has been found in the log file. I have
> attached the log file below.
> I think that IntelOPA-IFS driver need to be installed in centos 7.3.
> Any one can give me some suggestions?
> Thank you for taking your time.
> Jacky
> <benchmark.log>_______________________________________________
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Received on Fri Jan 06 2017 - 12:00:03 PST
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