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fire_bfgs_minimization [2011/08/12 11:43]
admin
fire_bfgs_minimization [2011/08/12 11:47]
admin
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 ==cgopt.optional:​== ==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. 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 ​                 ! NOT USED in BFGS 
-   ​0.1 ​                 ! dummy argument - NOT USED in BFGS +   ​0.1 ​                 ! NOT USED in BFGS 
-   ​0.00000001 ​          ​! ​total energy tolerance ​ - NOT USED in BFGS+   ​0.00000001 ​          ! NOT USED in BFGS (total energy tolerance )
    ​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 - NOT USED IN BFGS - now the max. number of steps is given by parameter nstepf in firaball.in +   ​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 ​                   ! 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 ====== ====== FIRE ======
Line 25: Line 25:
 ==fireball.in:​== ==fireball.in:​==
    ​iquench = -6    ​iquench = -6
 +   ​nstepf = 100 ! Max number of opt steps
    dt = 0.5 !timestep in MD    dt = 0.5 !timestep in MD
  
 ==cgopt.optional:​== ==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. 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  +   ​0.1 ​             ! max displacement  
-   ​0.5 ​                 ! NOT USED in FIRE+   ​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    ​0.0 ​             ! 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 +   ​0.001 ​           ! fmax - force tolerance - end of minimization if fij<​fmax 
-   ​10000 ​                ​! Max number of opt steps +   ​10000 ​           NOT MORE USED IN FIRE, Max number of opt steps - NOT MORE USED IN FIRE - see parametr nstepf in fireball.in 
-   ​0 ​                   ! NOT USED in FIRE minimization+   ​0 ​               ! NOT USED in FIRE minimization
  
  
fire_bfgs_minimization.txt · Last modified: 2011/08/12 11:47 (external edit)