This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
fire_bfgs_minimization [2011/05/11 12:16] admin |
fire_bfgs_minimization [2011/08/12 11:47] |
||
---|---|---|---|
Line 1: | Line 1: | ||
- | ====== BFGS ====== | ||
- | it call [[http://users.eecs.northwestern.edu/~nocedal/lbfgsb.html|l-bfgs-b]] routine till: | ||
- | - the convergence criteria defined in cg.optional are reached (f(i,j)<fmax for all i,j) | ||
- | - the algorithm is not able to find the smaller energy in spite of f>fmax | ||
- | - the maximum number of steps exceeds | ||
- | |||
- | ===setting of input files:=== | ||
- | ==fireball.in:== | ||
- | iquench = -5 | ||
- | |||
- | ==cgopt.optional:== | ||
- | This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there. | ||
- | 0.1 ! max displacement - NOT USED in BFGS | ||
- | 0.1 ! dummy argument - NOT USED in BFGS | ||
- | 0.00000001 ! total energy tolerance - NOT USED in BFGS | ||
- | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax | ||
- | 10000 ! Max number of opt steps | ||
- | 0 !number of restarts in case ftot>fmax (it seems it nave no effect) | ||
- | 0 !if >0 then dt must be defined in fireball.in. Number of FIRE downhill steps after BFGS minimization "fails" | ||
- | |||
- | ====== FIRE ====== | ||
- | ===setting of input files:=== | ||
- | ==fireball.in:== | ||
- | iquench = -6 | ||
- | dt = 0.5 !timestep in MD | ||
- | |||
- | ==cgopt.optional:== | ||
- | This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there. | ||
- | 0.1 ! max displacement | ||
- | 0.5 ! NOT USED in FIRE | ||
- | 0.0 ! total energy tolerance - the walker can make step uphill if Enew-Emin<Etol, Etol=0 => only downhill steps allowed | ||
- | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax | ||
- | 10000 ! Max number of opt steps | ||
- | 0 ! NOT USED in FIRE minimization | ||
- | |||