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[lammps-users] How to rapid cooling by lammps
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[lammps-users] How to rapid cooling by lammps


From: bahman daneshian <bahmanpbamp@...24...>
Date: Tue, 29 Aug 2017 10:23:09 +0430

Dear Lammpers, 

I would like to cool rapidly a melt under its melting point temperature to make a supercooled nonequilibrium liquid. 

Therefore,  I applied NVT command with a short run time of below  1000 step(dt=5 fs) in order to be sure that equilibrium cannot be accessed. However, even in such small time period, monitoring melt temperature shows that temperature decreases rapidly to the desired under-cooled but I am not pretty sure that the undercooled melt is in equilibrium condition at this temperature or not?!

 I think I should check potential energy of the melt at the desired under-cooled temperature after to equilibrium  in order to understand whether the supercooled melt is in the equilibrium condition or not.

 Actually, we need a supercooled melt in nonequilibrium condition. 

B. D