[AMBER] On AWS instance, MD stops running after sometime without producing any error

From: neha rana <neha2009rana.gmail.com>
Date: Tue, 24 Sep 2019 16:28:32 -0400

Dear AMBER users and developers,

I have been using AMBER for a while now but only started using AWS very
recently. As a test case, I selected g3 instance and started a 10ns
simulation on a nearly average system. It stopped writing anything to my
files after a few hours. top command shows nothing running. On the other
hand, I ran the same input files on p2 instance type and it finished
successfully in 3 hours (on account of it being super fast). For
installation, I followed instructions for Amber18 and AmberTools19 on a
private AMI with mpi and CUDA support. The installation finished without
any issues. Are there specific instances recommended for AMBER MD? Also,
why are longer (or slower) simulations stopping for no apparent reason? Is
there something I could specify during installation or submission? Has
anyone else faced this issue and what did they do to overcome this? Kindly
let me know if you'd like further details. Any timely help would be greatly

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Received on Tue Sep 24 2019 - 13:30:02 PDT
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