
From:  Nairhita Samanta 
Subject:  Re: [ESPResSousers] Doubt regarding integration steps 
Date:  Sat, 23 Apr 2016 19:23:07 +0530 
So the timestep is set bysetmd time_step $dtNow when you callintegrate $Nthe system is propagated by$N*$dt.The total elapsed simulation time is tracked internally, you get (or set) it via[setmd time]So a convenient way of handling time in Espresso is to callsetmd time 0before your integration loop and obtain the elapsed time also via [setmd time].You should also know the conversion to SI time. For example, if your units areLength: [Angstrom], Mass: [g/mol], Energy: [kJ/mol],then you elapsed time in SI units is [setmd time]*100 fs.Hope this helped,Regards,Konrad20160423 14:30 GMT+02:00 Nairhita Samanta <address@hidden>:Hello all!
I am little confused here understanding the timesteps of integration in Espresso. When we run a script, we generally have three parameters "time steps" (generally very small), "integration time" and "integration steps". Now while integrating, the system is being integrated "integration time" times and each of them has certain number of "integration steps" and and all the steps get integrated by dt="time steps".Now my question is if I want to report my simulations somewhere then what should be the total time of integration? Is it
("integration time" X "integration steps" X "time steps") in whatever is my unit system.I feel this is the most logical.Regards,Nairhita
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