[gmx-users] eneconv with -dt flag
Mark.Abraham at anu.edu.au
Fri Jun 8 15:30:52 CEST 2012
On 8/06/2012 10:40 PM, Turgay Cakmak wrote:
> Hi all,
> I have encountered a problem using eneconv with -dt flag.
> I have several energy files. Firstly, I concatenated them using the
> eneconv-f first.edr second.edr .... -settime -o total.edr
> But, total.edr is so large. To reduce the size of file, I used the
> below command:
> eneconv -f total.edr -dt 100 -o total_dt100.edr
> But, I get the following warning:
> WARNING: missing energy sums at time 69984.000000
> WARNING: missing energy sums at time 69988.000000
> WARNING: missing energy sums at time 69992.000000
> WARNING: missing energy sums at time 69996.000000
> Reading energy frame 35000 time 70000.000
> WARNING: missing energy sums at time 70000.000000
> Last energy frame read 35000 time 70000.000
> Last step written from energy.edr: t 70000, step 35000000
> Last frame written was at step at step 35000000, time 70000.000000
> Wrote 701 frames
At some point something did something to break the usual format of the
files... but we can have no idea what.
> Eventually, I get the "total_dt100.edr". But, I am not sure I could
> continue using this file.
> If someone could help me, I would be glad.
Depends what you want to use it for.
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