Command for repeating jobs on Linux

[research1695]

Hello Linux users,

I have a job that is to be repeated thrice in the following way. Here em and md refers to energy minimization and data collection stages in the molecular dynamics simulations.

Trial 1: (em0 -> md1 -> em1)
Trial 2: (em0 -> md2 -> em2)
Trial 3: (em0 -> md3 -> em3)

Here the input (em0) is the same for all three trials, only the output file in 1st and 2nd step of each job cycle changes. I know that a forloop will not work here, instead what scripting language to be used here to make this work?

Many thanks

 

[wizardfromoz]

G'day @research1695 and welcome to linux.org

I am moving this to Command Line, where you may get the answers you seek.

Chris Turner
wizardfromoz

 

[JasKinasis]

I didn't see this the other day.

OK, so let me get this straight:
em0 is an input file?
md1..3 are three separate molecular dynamics simulations?
And em1..3 are your output files?
Or are em1..3 another set of simulations that work with the outputs from md1..3?

If I can understand what you're working with - there may be a way to structure things so the job can be controlled programmatically.

 

[research1695]

Sorry for not being clear, yes second option "em1..3 another set of simulations that work with the outputs from md1..3"

 

[research1695]

Any hints would be appreciated, so that I can get a head start on it!