Re: [AMBER] MMPBSA failed

From: Albert <>
Date: Tue, 31 Jan 2017 10:27:37 +0100

But I am using amber 16.

My machines contains 64 Gb RAM + 40 cores CPU. I only submit one job there.

I going to recompile Amber to see if the error is still there.........

On 01/31/2017 10:25 AM, Vlad Cojocaru wrote:
> With earlier versions of Amber 12 (14) we have experienced this type of
> error when the memory of the node was not enough to accommodate all MPI
> threads requested ... Usually, we solved by reserving the node memory
> and asking for less MPI threads than the node can accommodate ...
> But I am not sure if this is the same with the new MMPBSA in Amber 16.
> To test, you could easily check the memory consumption for 1 frame (its
> in MMPBSA output) and see how many such calculations your node memory
> can accommodate simultaneously ... In this way, you will know if this
> is likely to be your problem and how many threads you can accommodate.
> Having said this, the error is pretty generic (like a seg fault) and
> there are different reasons for it .....
> Best

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Received on Tue Jan 31 2017 - 01:30:05 PST
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