Re: [AMBER-Developers] Random crashes AMBER 18 on GPUs

From: Ke Li <>
Date: Fri, 15 Jun 2018 02:01:44 +0000

To confirm that same issue, w/ w/o P2P are observed on Tesla V100 CUDA9.2.88+R396.26

The different Etot = -2707218.6220 and Etot = -2709883.4871 are expected because P2P and non-P2P could generate different reductions.

-----Original Message-----
From: David A Case <>
Sent: Thursday, June 14, 2018 5:43 PM
To: AMBER Developers Mailing List <>
Subject: Re: [AMBER-Developers] Random crashes AMBER 18 on GPUs

On Thu, Jun 14, 2018, Ross Walker wrote:
> I keep seeing failures with AMBER 18 when running GPU validation
> tests.

Ross: I'm not used to looking at these sorts of logs. Can you summarize a bit:

  1. Does the problem ever happen in serial runs, on only in parallel?

  2. Are you getting "just" crashes (illegal memory access/failed sync.
etc), or do you get jobs that appear to finish OK but give the wrong result? That is, are jobs that report Etot = -2707218.6220 really supposed to be the same as the ones that report Etot = -2709883.4871?


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