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

Jalu Naradi, . jalu.naradi at student.tue.nl
Mon Feb 5 18:43:46 CET 2018

Dear Alexei,

Thank you for your advice.
I checked the .out file and found this information:

"Too many temperature zones in tregime.in; inrease mtzone in cbka.blk"

Then I reduced the number of temperature zones in tregime from 6 zones to 4 zones, and it worked.
However, I become more curious on doing a simulation with 6 tregime zones and found the above error message is related with below ReaxFF script:

call stranal(istart,iend,vout,iout,1)
      nntreg(ntrc)=iout
      if (nntreg(ntrc).gt.mtzone) then
      write (*,*)'Too many temperature zones in tregime.in;',
     $' inrease mtzone in cbka.blk'
      stop 'Too many temperature zones in tregime.in'
      end if
      istart=iend
      isumattreg(ntrc)=0
      do i1=1,nntreg(ntrc)
      call stranal(istart,iend,vout,iout,1)
      ia1treg(ntrc,i1)=iout

If you or another user have advice or suggestion against this matter, please kindly let me know.

Thank you,

Best regards,
Jalu Naradi


From: Alexei Yakovlev [mailto:yakovlev at scm.com]
Sent: Monday, February 5, 2018 4:24 PM
To: ADF discussion list; Jalu Naradi, .
Subject: Re: [ADF-LIST] [ReaxFF] Multiple thermostats on bulk liquid


Dear Jalu,

It's possible that there is an error in specifying the temperature regimes the tregime.in file.Please check the .out and .err files for any error messages that may give you some clues what needs to be fixed.

If it does not help then please send your input and output files to support at scm.com<mailto:support at scm.com>.
Kind regards,
Alexei
On 05/02/2018 12:32, Jalu Naradi, . wrote:
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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