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Re: Local stress tensor

From: Rudolf Weeber
Subject: Re: Local stress tensor
Date: Wed, 1 Jun 2022 10:31:43 +0200

Hi Makihito Nakamura,
On Wed, Jun 01, 2022 at 03:19:14PM +0900, 中村牧人 wrote:
> I am using espresso 4.1 on CentOS 7 and wondering if there is any way to 
> calculate local stress tensors in this version.
> I found that the version 4.0 doc has some information (section 13.1.14 of 
> but the corresponding 
> section seems to be omitted in the latest manual.
> Was the feature removed in later releases or is it just not written in the 
> manual and still available?
IIRC, the code turned out to be wrong and not in a state suitable for repair. 
It hence was removed. 

With infrastructure present in Espresso by now (execution of generic kernels on 
particle pairs), an implementation would be feasable, though. If you are 
interested to contribute to this, let us know. It might be arranged as part of 
one of our coding days, during which we collaborate on Espresso development.

Regards, Rudolf

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