Difference between revisions of "Adding a model to GMIN"
import>Mp466 |
import>Mp466 |
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GMIN starts with main.F |
GMIN starts with main.F |
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| − | commons.f90 -- modules commons |
+ | '''commons.f90''' -- modules commons |
| − | countatoms.f90 -- modules Noa (name should be changed for consistency) counts atoms for dynamic memory allocation |
+ | '''countatoms.f90''' -- modules Noa (name should be changed for consistency) counts atoms for dynamic memory allocation |
| − | keyword.f -- Reads data file |
+ | '''keyword.f''' -- Reads data file |
| − | io1. -- prints intro I/O |
+ | '''io1.''' -- prints intro I/O |
| − | mcruns.f -- starts GMIN simulation |
+ | '''mcruns.f''' -- starts GMIN simulation |
| − | mc.F -- takes Monte Carlo step evaulates energy with potential.f and uses takestep.f |
+ | '''mc.F''' -- takes Monte Carlo step evaulates energy with potential.f and uses takestep.f |
| − | mylbfgs.f -- miminizes coordinates |
+ | '''mylbfgs.f''' -- miminizes coordinates |
| − | potential.f -- calculates energy-gradients |
+ | '''potential.f''' -- calculates energy-gradients |
| − | finalq.f -- performs final more tightly converged quenchs via potential.f and quench.f |
+ | '''finalq.f''' -- performs final more tightly converged quenchs via potential.f and quench.f |
| − | finalio.f -- generates output |
+ | '''finalio.f''' -- generates output |
Revision as of 23:04, 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