[gmx-users] eneconv with -dt flag

[Mark Abraham]

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 
> following.
>
> 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.

Mark
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