[gmx-users] checkpoint files with replica exchange/ -multidir

[Daniel Burns]

I started another run to check exchanges after letting the systems
equilibrate more.  I made the input  by using grompp with the .cpt file -
now they are exchanging 100% of the time.  Each file was grompped with it's
own original tpr and cpt file - I can't figure out what's happening.

Dan





On Thu, Mar 12, 2020 at 2:49 PM Daniel Burns <dburns at iastate.edu> wrote:

> Thanks Mark,
>
> From my experience so far if I stayed at 4ps, I would continue to get
> lower exchange rates.
>
> As for starting at 1ps, my system must not have been equilibrated because
> it was blowing up on the first exchange attempt which Is why I decided to
> restart with the checkpoint file.
>
> Dan
>
> On Thu, Mar 12, 2020 at 2:44 PM Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
>> Hi,
>>
>> On Thu, 12 Mar 2020 at 20:39, Daniel Burns <dburns at iastate.edu> wrote:
>>
>> > Hello,
>> >
>> > I'm using 2 replicas to test exchange conditions.  I restarted a run and
>> > included the checkpoint file name (which is identical in each directory
>> > provided under the -multidir option).  After the restart, I'm getting
>> 100%
>> > exchange when before it was 50%.
>> >
>> > Does the -cpi option work properly for replica exchange/ multidir runs?
>> >
>>
>> As far as we know :-)
>>
>> The only thing I changed was the exchange attempt frequency from every 4ps
>> > to 1ps.
>> >
>>
>> What happens if you start at 4 and stay there? Start at 1 and stay there?
>>
>> Mark
>>
>>
>> > Thank you,
>> >
>> > Dan
>> > --
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>