[gmx-users] Extending umbrella sampling window
s.neumann08 at gmail.com
Mon Apr 23 19:59:03 CEST 2012
On Mon, Apr 23, 2012 at 6:45 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> On 4/23/12 1:38 PM, Steven Neumann wrote:
>> Dear Gromacs Users,
>> My job failed on the cluster and I would like to run in from the
>> checkpoint time
>> mdrun -s umbrella0.tpr -cpi umbrella0.cpt -deffnm umbrella0 -pf
>> pullf-umbrella0.xvg -px pullx-umbrella0.xvg
>> Will existing files pullf-umbrella0.xvg and pullx-umbrella0.xvg be
>> updated as
>> the command for the initial run is:
>> mdrun -s umbrella0.tpr -deffnm umbrella0 -pf pullf-umbrella0.xvg -px
> I see no reason why they wouldn't be. Is there some problem when
> executing the appending run?
I am using 4.5.4. and -append is default. I am curious because I submit a
script and only 3 out 6 files are copied back to my working directory,
everything else is lost as only in temporary directly jobs can be run. No
clue what is happening.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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