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

Alexei Yakovlev yakovlev at scm.com
Tue Feb 6 10:42:20 CET 2018

Dear Jalu,

It looks like you are using an old reaxff version (or maybe even the 
original reax). In the 2017 version the number of tregime zones is not 
limited by 5 any more, which was the case before v2017.

Kind regards,

Alexei


On 05/02/2018 18:43, Jalu Naradi, . wrote:
>
> 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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