**From:** Mikhail Suyetin (*msuyetin_at_gmail.com*)

**Date:** Mon Aug 03 2009 - 10:30:28 CDT

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Dear Josh, everybody,

I need to perform a long simulation, but I cannot use my cluster all

the time. Therefore, If I want to make a simulation for a day I'll

have to split time of calculation. For example:

./run_mvapich.sh <number_of_processors> my_folder/1.namd <max_time>

<quantum_time>

-- Sincerely yours Mikhail Suyetin 2009/8/3 Joshua Adelman <jadelman_at_berkeley.edu>: > I'm not sure exactly what you are asking. If you want to take a long > simulation you have run and divide the resulting trajectory into smaller > pieces, you should use catdcd and use the '-first' and '-last' flags. On the > other hand, if you want to run a simulation for some length of time, L, but > want to run it in N pieces, then you would just run a number of simulations > of length L/N and restart the n+1 simulation with the coordinates and > velocities from simulation n. Or do you want to do something else? If so, > you'll have to elaborate. > > Hope that helps. > > Josh > > > On Aug 3, 2009, at 6:26 AM, Mikhail Suyetin wrote: > >> Hi everybody! >> Does anybody have a script for performing calculations divided by >> quanta, i.e. I would like to divide total time of MD simulation into >> several parts. >> -- >> Sincerely yours, >> Mikhail Suyetin >> > >

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