Difference between revisions of "Adding a model to GMIN"
import>Mp466 |
import>Mp466 |
||
| (4 intermediate revisions by the same user not shown) | |||
| Line 2: | Line 2: | ||
Your mileage will vary a bit with respect to the details. |
Your mileage will vary a bit with respect to the details. |
||
| + | '''main.F''' -- starts GMIN |
||
| − | GMIN starts with main.F |
||
| − | commons.f90 -- |
+ | '''commons.f90''' -- modules commons |
| − | countatoms.f90 -- |
+ | '''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 |
+ | '''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- |
+ | '''potential.f''' -- calculates energy-gradients |
| − | finalq.f -- performs final more tightly converged quenchs |
+ | '''finalq.f''' -- performs final more tightly converged quenchs via potential.f and quench.f |
| − | finalio.f -- generates output |
+ | '''finalio.f''' -- generates output |
| + | |||
| + | --[[User:mp466|mp466]] 00:24, 8 July 2008 (BST) |
||
Latest revision as of 00:24, 8 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)