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,
The warning is telling you what is the problem: you are using two time
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
Also, it is necessary to put your input file here so we can read it,
otherwise we need to guess what is going on....
Thank you very much . I will change my input file.
And next time I will put my input file.