Re: gradual heating problem

From: Brian Radak (
Date: Sun May 08 2016 - 11:04:31 CDT

How did you initialize velocities? The thermostat does not control
initial conditions.

Also, it's very hard to hold most systems at such low temperature -
normal dynamics should repartition potential energy into kinetic energy
very quickly.

I stopped heating from temperatures below 250 K or so a long time ago
because the system would often naturally heat up faster than my
increment (it's hard to say if your choice of 100 steps will overcome
this). I generally only use these kinds of protocols for annealing up to
600 K or so and then ramping down the temperature afterward.


On 05/08/2016 10:27 AM, Dhiraj Srivastava wrote:
> Hi
> I am trying to gradually heat my system after minimization and
> using the following set of commands.
> reassignFreq 100
> reassignTemp 5
> reassignIncr 5
> reassignHold 310
> no where else in the entire configuration file i can see number 310.
> however after starting the calculation, system is going right away to
> 310 kelvin. I looked at previous post but could not find satisfactory
> answer. How can I resolved this issue?
> Thanks
> Dhiraj

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643

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