Difference between revisions of "Adding a model to GMIN"
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import>Mp466 |
import>Mp466 |
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| Line 12: | Line 12: | ||
io1. -- prints intro I/O |
io1. -- prints intro I/O |
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| − | mcruns.f -- starts GMIN simulation |
+ | mcruns.f -- starts GMIN simulation |
| − | mc.F -- takes Monte Carlo step |
+ | mc.F -- takes Monte Carlo step evaulates energy with potential.f and uses takestep.f |
mylbfgs.f -- miminizes coordinates |
mylbfgs.f -- miminizes coordinates |
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Revision as of 22:58, 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 evaulates energy with potential.f and uses takestep.f
mylbfgs.f -- miminizes coordinates
potential.f -- calculates energy-gradiests
finalq.f -- performs final more tightly converged quenchs
finalio.f -- generates output