Regarding parallel run of Force Matching

[Sanjeet Singh]

Hello,

I have installed VOTCA on cluster using Spack. 

And I would like to know that Can I run force matching in parallel (multithreading)?

Sorry, if the question is very trivial.

Thank you.

Sanjeet

[Christoph Junghans]

On Fri, Apr 28, 2023 at 6:26 AM Sanjeet Singh <sanje...@gmail.com> wrote:
>
> Hello,
>
> I have installed VOTCA on cluster using Spack.
>
> And I would like to know that Can I run force matching in parallel (multithreading)?

No, it is not implemented, yet.

Christoph

>
> Sorry, if the question is very trivial.
>
> Thank you.
>
> Sanjeet
>

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--
Christoph Junghans
Web: http://www.compphys.de

[Sanjeet Singh]

Hello Chirstoph,

Thank you for your reply.

For the sake of clarity, I have some question on the same line.

I can run Force Matching only on 1 CPU????

That means if I want to perform FM on many interactions simultaneously, then I need to have good amount of RAM in my system.

Please correct me if I am wrong.

Thank you.

Sanjeet 

[Christoph Junghans]

On Sat, Apr 29, 2023 at 7:26 PM Sanjeet Singh <sanje...@gmail.com> wrote:
>
> Hello Chirstoph,
>
> Thank you for your reply.
>
> For the sake of clarity, I have some question on the same line.
>
> I can run Force Matching only on 1 CPU????

Yes! Unless you implement it ;-)

>
> That means if I want to perform FM on many interactions simultaneously, then I need to have good amount of RAM in my system.

The memory usage is determined mainly by the block size, smaller block
size means less memory usage, but also less frames to average over and
hence rougher averages.

Christoph

> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/7e1df471-e527-411d-ace9-897ff235eec9n%40googlegroups.com.

[Sanjeet Singh]

Hello Christoph,

Thank you for your reply.