Error- One or more atoms are time integrated more than once

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1

Hello,

I am trying to run a polymer simulation - now doing NVE and NVT with ~ 1500 atoms, 100000 steps of NVT at different temp.

I am getting this warning/ error, one or more atoms are time integrated more than once.

Could anyone tell me what may be the problem.

Thanks a lot,
Mani

2

The warning is telling you what is the problem: you are using two time
integrators.

You should read the documentation about the NVE and NVT integrators
before putting these in you script, you can´t use both at the same
time.

Also, it is necessary to put your input file here so we can read it,
otherwise we need to guess what is going on....

3

Hi Rodrigo,

Thank you very much . I will change my input file.

And next time I will put my input file.

Mani