[ADF-LIST] [ReaxFF] Multiple thermostats on bulk liquid

Jalu Naradi, . jalu.naradi at student.tue.nl
Mon Feb 5 12:32:37 CET 2018

Dear Colleagues,

I'm modeling two platinum slabs with bulk liquid (water) in between.
The temperature of both slabs is maintained with a thermostat at 340 K and 300 K for bottom slab and top slab, respectively.

The bulk liquid is divided into two temperature regions.
The temperature of the first region is maintained at 340 K with 100 fs damping constant.
Whereas the second region is maintained at 320 K with 1,000,000 fs damping constant. This second region is expected to evaporate during iteration.

However, when I run the job, the job immediately finished even without doing any single iteration.
I discovered that the job is running well when I only have one temperature region.
So I thought the problem occurred because I have two thermostats in one bulk liquid.

Any advice on this matter would be very useful and I really appreciate it.

Thank you,

Best regards,
Jalu Naradi
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