AMBER Archive (2008)

Subject: Re: AMBER: Parallel Self-guided Langevin simulation

From: David A. Case (case_at_scripps.edu)
Date: Mon May 26 2008 - 01:06:03 CDT

On Thu, May 22, 2008, Dirar Homouz wrote:
>
>
> Thanks for responding to my email. I tried narrowing it down. Regular MD
> works fine on the same cluster. The number of cpus doesn't
> seem to make a difference. I ran the same simulation (SGLD) on 16 cpus then
> 14 cpus, I still have the same error.

Does your system pass the self-guided Langevin tests in the gb_rna and
gact_ips directories (under $AMBERHOME/test)? Look for the tests with "sgld"
in the name. You can run those in serial and in parallel. If those work, you
should look for differences between what you are doing and those examples.
If the tests fail, post that here, and remind us what compiler and OS you are
using.

...dac

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