Adding a model to GMIN: Difference between revisions
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This is rough outline of the subrounties that need to be changed to add a new model to GMIN. |
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GMIN starts with main.F |
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Your mileage will vary a bit with respect to the details. |
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'''main.F''' -- starts GMIN |
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commons.f90 -- Common block |
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'''commons.f90''' -- modules commons |
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mc.F Takes Monte Carlo step |
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'''io1.''' -- prints intro I/O |
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mylbfgs.f Miminizes Coordinates |
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'''mcruns.f''' -- starts GMIN simulation |
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'''mc.F''' -- takes Monte Carlo step evaulates energy with potential.f and uses takestep.f |
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'''mylbfgs.f''' -- miminizes coordinates |
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--[[User:mp466|mp466]] 00:24, 8 July 2008 (BST) |
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Latest revision as of 23:24, 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.
main.F -- starts GMIN
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
--mp466 00:24, 8 July 2008 (BST)