From: Shyno Mathew (sm3334_at_columbia.edu)
Date: Mon Mar 10 2014 - 11:58:02 CDT
Hi,
there are slight modifications to the questions I posted.
Run1
This run was terminated during the lambda window 0.58 to 0.5825.
850/10,000 equilibration steps were completed. The restart frequency is
100fs.
So this means I should first do a restart for the lambda window 0.58 to
0.5825. I need to do only 9200 equilibration steps, followed by 20,000
production?
Run2
This run was terminated during the lambda window 0.43 to 0.425.
All the 10,000 equilibration steps were completed. The restart frequency is
100fs.
17,780/20,000 productions steps were completed.
So this means I should first do a restart for the lambda window 0.43 to
0.425. I need to do only 2300 production steps as the equilibration is
completed?
Can some one confirm this?
best,
Shyno
On Wed, Mar 5, 2014 at 1:43 PM, Shyno Mathew <sm3334_at_columbia.edu> wrote:
> Dear all,
> We had to shutdown our cluster recently and this terminated all the FEP
> runs. I haven't restarted an FEP before.
> For each window, I have 10,000 equilibration steps followed by 20,000
> production steps.My system was crashed for the lambda window 0.58 to
> 0.5825. From the .fepout file, it looks like only 850/10000 equilibration
> steps were done.
>
> Looking at the previous post, this is what I think I should do:
> 1. Run FEP for the window where it was crashed, here 0.58 to 0.5825
> My restart frequency is 1000 fs. Since it crashed at 850, I assume I can
> do the whole equilibration.
> But I have other systems which crashed at 1050 fs, here I only do part of
> the equilibration?
>
> 2. Then use the restart files to run the remaining FEP, 0.5825 to 1 and
> manually combine the .fepout files.
>
> thanks,
> Shyno
>
>
> --
> Shyno Mathew
> PhD student
> Department of Chemical Engineering
> Columbia University
>
-- Shyno Mathew PhD student Department of Chemical Engineering Columbia University
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