fire_bfgs_minimization
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fire_bfgs_minimization [2011/03/29 10:53] admin |
fire_bfgs_minimization [2011/08/12 11:47] |
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| - | ====== 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 use in BFGS | ||
| - | 0.5 ! dummy argument - not use in BFGS | ||
| - | 0.00000001 ! total energy tolerance - not use in BFGS | ||
| - | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax | ||
| - | 10000 ! Max number of opt steps | ||
| - | 3 ! Max number of restarts | ||
| - | |||
| - | ====== 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 ! dummy argument - not use 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 | ||
| - | 100 ! Max number of restarts (the algorithm is restarted after "uphill step"-it can be big number") | ||
| - | |||
fire_bfgs_minimization.txt ยท Last modified: 2011/08/12 11:47 (external edit)
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