Difference between revisions of "Adding a model to GMIN"
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import>Mp466 |
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. |
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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 |
| + | |||
| ⚫ | |||
| + | |||
| + | 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 |
| − | mylbfgs.f |
+ | mylbfgs.f -- miminizes coordinates |
| − | potential.f calculates energy-gradiests |
+ | potential.f -- calculates energy-gradiests |
| − | finalq.f performs final more tightly converged quenchs |
+ | finalq.f -- performs final more tightly converged quenchs |
| − | finalio.f generates output |
+ | finalio.f -- generates output |
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