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Re: [ESPResSo-users] CPU thermostat

From: Dudo
Subject: Re: [ESPResSo-users] CPU thermostat
Date: Wed, 1 Apr 2015 11:17:20 +0200


what's this new feature supposed to do?

What's the packing fraction of your system, do you use NPT?
The final packing fraction in amorphous systems, or glass transition temperature is dependent on your cooling rate and it should scale linearly with it..

Hence the longer you simulate the larger packing fraction (lower free volume fraction) you obtain. Scaling with temperature, i.e. how much volume changes with given change of cooling rate is given by fragility index.
Fragility should be related to softness, or how much your beads overlap..


On Wed, Apr 1, 2015 at 10:20 AM, Georg Rempfer <address@hidden> wrote:
Hey all,

I am currently trying to simulate silicon melts at different dopant levels, using the new CPU thermostat feature ( My problem is that the simulations reproducibly freeze at around 383 Kelvin, which is not enough for my purposes.

Is this a general limitation of the algorithm? In this case I think it should be included in the User's guide to save people like me the trouble in the future. Otherwise I would be thankful for any input on how to solve this problem.

Thanks in advance,

Ing. Dusan Racko, PhD
Polymer Institute of the Slovak Academy of Sciences
Dubravska cesta 3
845 41 Bratislava, Slovak Republic
tel: +421 2 3229 4321

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