Adding a model to GMIN

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Revision as of 23:56, 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 -- common block

countatoms.f90 -- common block Noa 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

mylbfgs.f -- miminizes coordinates

potential.f -- calculates energy-gradiests

finalq.f -- performs final more tightly converged quenchs

finalio.f -- generates output