Re: [AMBER] mmPBSA error in Amber19 suite

From: David Case <>
Date: Sat, 17 Aug 2019 13:11:31 +0000

On Sat, Aug 17, 2019, jacky zhao wrote:

> I have recompiled the latest amber18 to test However,
> the similar error can be found. I have also used our previous MD
> trajectory to test the Previously, this MD trajectory
> can be calculated by amber18 without any problem.
> I am wondering why cpptraj could not reach the complex topology
> file. All these topology files were generated by

Have you tried running a short calculation with the serial version
of the code? What happens with that? What happens if you run
with just 2 threads (rather than 45)?

If this sort of debugging doesn't help, it seems to me that you will need to
create a small example that illustrates the problem.


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Received on Sat Aug 17 2019 - 06:30:01 PDT
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