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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Your mileage will vary a bit with respect to the details. |
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GMIN starts with main.F |
GMIN starts with main.F |
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commons.f90 -- |
commons.f90 -- common block |
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keyword.f -- Reads data file |
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io1. -- prints intro I/O |
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mcruns.f -- starts GMIN simulation |
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mc.F |
mc.F -- takes Monte Carlo step |
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mylbfgs.f |
mylbfgs.f -- miminizes coordinates |
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potential.f calculates energy-gradiests |
potential.f -- calculates energy-gradiests |
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finalq.f performs final more tightly converged quenchs |
finalq.f -- performs final more tightly converged quenchs |
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finalio.f generates output |
finalio.f -- generates output |
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Revision as of 22:56, 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 -- 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