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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