Re: [ESPResSo-users] CPU thermostat

[Dudo]

aha, got what you mean :-)

On Wed, Apr 1, 2015 at 11:45 AM, Georg Rempfer <address@hidden> wrote:

I don't know how I could change the initial density or topology of my crystal. I really think this is not a physics problem, since the simulation literally freezes (in the program hanging sense).

On Wed, Apr 1, 2015 at 11:40 AM, Dudo <address@hidden> wrote:

well, and are you sure you are at right density then? higher density shall increase your melting temperature..

also topology of your initial packing / crystal unit can have an influence..

On Wed, Apr 1, 2015 at 11:28 AM, Georg Rempfer <address@hidden> wrote:

Hello Dudo,

I work at fixed ambient pressure but I don't cool the system down. I start from a crystalline state and want to heat the system until it melts.

Regards

On Wed, Apr 1, 2015 at 11:17 AM, Dudo <address@hidden> wrote:

Hi,

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..

Dusan

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 (https://github.com/espressomd/espresso/pull/218). 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,

Georg

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____________________
Ing. Dusan Racko, PhD

https://www.researchgate.net/profile/Dusan_Racko
Polymer Institute of the Slovak Academy of Sciences
Dubravska cesta 3
845 41 Bratislava, Slovak Republic
tel: +421 2 3229 4321

--

____________________
Ing. Dusan Racko, PhD

https://www.researchgate.net/profile/Dusan_Racko
Polymer Institute of the Slovak Academy of Sciences
Dubravska cesta 3
845 41 Bratislava, Slovak Republic
tel: +421 2 3229 4321

--

____________________
Ing. Dusan Racko, PhD

https://www.researchgate.net/profile/Dusan_Racko
Polymer Institute of the Slovak Academy of Sciences
Dubravska cesta 3
845 41 Bratislava, Slovak Republic
tel: +421 2 3229 4321