Adding a model to GMIN

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Revision as of 23:01, 7 July 2008 by import>Mp466
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This is rough outline of the subrounties that need to be changed to add a new model to GMIN. Your mileage will vary a bit with respect to the details.

GMIN starts with main.F

commons.f90 -- modules commons

countatoms.f90 -- modules Noa (name should be changed for consistency) counts atoms for dynamic memory allocation

keyword.f -- Reads data file

io1. -- prints intro I/O

mcruns.f -- starts GMIN simulation

mc.F -- takes Monte Carlo step evaulates energy with potential.f and uses takestep.f

mylbfgs.f -- miminizes coordinates

potential.f -- calculates energy-gradients

finalq.f -- performs final more tightly converged quenchs via potential.f and quench.f

finalio.f -- generates output

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