fire_bfgs_minimization
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| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
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fire_bfgs_minimization [2011/05/11 12:18] admin |
fire_bfgs_minimization [2011/08/12 11:43] admin |
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| ==fireball.in:== | ==fireball.in:== | ||
| iquench = -5 | 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/ | dt = 0.5 !/only if FIRE minimization is used - last parameter in cgopt.optional >0/ | ||
| Line 15: | Line 16: | ||
| 0.1 ! dummy argument - NOT USED in BFGS | 0.1 ! dummy argument - NOT USED in BFGS | ||
| 0.00000001 ! total energy tolerance - NOT USED in BFGS | 0.00000001 ! total energy tolerance - NOT USED in BFGS | ||
| - | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax | + | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax |
| - | 10000 ! Max number of opt steps | + | 10000 ! Max number of opt steps - NOT USED IN BFGS - 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 !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" | 0 !if >0 then dt must be defined in fireball.in. Number of FIRE downhill steps after BFGS minimization "fails" | ||
fire_bfgs_minimization.txt · Last modified: 2011/08/12 11:47 (external edit)
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