[gmx-users] High number of steps are adding

Tsjerk Wassenaar tsjerkw at gmail.com
Sat Jun 28 16:35:19 CEST 2008

Hi Sudheer,

I would say you just try to add a nanosecond to a run which still has
ten to go (10+1=11). That also tells me you're not trying to extend a
run already performed (properly), as it has a starting step of 0
(starting time 0.000). Then on another note, it seems that you didn't
copy-paste your command line, as it is not very common to call the
files .trr .tpr and .edr. Assuming you did properly feed a trajectory
file, it must have been empty except for the starting frame. But we
would only be able to tell for sure if you would have given the output
of the command, rather than the few lines you think are most
significant. Anyway, you can probably read the output again for
yourself to see if this reply already describes your situation.



On Fri, Jun 27, 2008 at 4:04 PM, sudheer babu <sudheer.pbm07 at gmail.com> wrote:
> Hi ,
>     When I run tpbconv command for extending run its adding high number of
> steps rather than I need,
> The command line is
> *tpbconv -f .trr  -s .tpr  -e .edr -o out.tpr -extend 1000
>  it has run without error at final lines it showed that
> Extending remaining runtime of by 1000 ps (now 5500000 steps)
> Writing statusfile with starting step 0 and length    5500000 steps...
>                                  time      0.000 and length  11000.001 ps
> Actually it suppose to be showed 1000ps(500000 steps = 5lakh)
> Any comments will be appreciated
> Thanks in advance.
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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