Adding a model to GMIN: Difference between revisions
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GMIN starts with main.F |
GMIN starts with main.F |
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commons.f90 -- |
commons.f90 -- modules commons |
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countatoms.f90 -- |
countatoms.f90 -- modules Noa (name should be changed for consistency) counts atoms for dynamic memory allocation |
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keyword.f -- Reads data file |
keyword.f -- Reads data file |
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mylbfgs.f -- miminizes coordinates |
mylbfgs.f -- miminizes coordinates |
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potential.f -- calculates energy- |
potential.f -- calculates energy-gradients |
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finalq.f -- performs final more tightly converged quenchs |
finalq.f -- performs final more tightly converged quenchs via potential.f and quench.f |
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finalio.f -- generates output |
finalio.f -- generates output |
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Revision as of 23:01, 7 July 2008
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