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bfgs_minimization [2014/07/08 11:40] (current)
prokop created
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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
 +  nstepf = 1000 ! ! Max number of opt steps, default value = 100
 +  dt = 0.5 !/only if FIRE minimization is used - last parameter in cgopt.optional >0/
 +
 +==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                  ! NOT USED in BFGS
 +  0.1                  ! NOT USED in BFGS
 +  0.00000001          ! NOT USED in BFGS (total energy tolerance )
 +  0.001                ! fmax - force tolerance - end of minimization if fij<fmax
 +  10000                ! NOT MORE USED IN BFGS (Max number of opt steps) - now the max. number of steps is given by parameter nstepf in firaball.in
 +  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"
 
bfgs_minimization.txt · Last modified: 2014/07/08 11:40 by prokop
 
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