Dear Sir,
After successfully optimize a system (CNT+Fullerene) with 424
no of carbon atoms, I am trying to get a 2 pico-second trajectory using
Andersen thermostat with “HPC USC server”
But unfortunately all the jobs terminates with an error
“davico error #15”
Next I am trying to do this in 10 steps with 200fs run for each step. In
this circumstances what will be my input geometry for the nest steps.
Could I use the geometry of the last step to the input for the 2nd run and
so on?
I also not able to find the equilibrium condition in Andersen thermostat.
Please suggest any idea
*Narendra Nath Ghosh*
*Research Associate*
*University of Gour Banga*
*Malda-732102*
*India*
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