
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp27.ch.
                 Created on  5/28/12 at 12:53:27 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -381.3469114     RMS force=    0.9354232431E-06
 OPTIM> Final energy  =    -385.2780020     RMS force=    0.9419005855E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.31828E+06
 decide> The unconnected minima in the chain and their distances are:
     2       68.28     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1123529514    
 Double-ended search iterations= 700 RMS= 0.0557 Dev= 5.15% S= 79.30 time= 17.16
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  10.94

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1306 steps. Energy=    -385.2780020       time=       4.44
 Minus side of path:                    1474 steps. Energy=    -385.7374199       time=       7.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2780020  5.7031         -379.5748628  6.1626         -385.7374199  64.454  50.062   2.062  70.308
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.18509E+06
 decide> The unconnected minima in the chain and their distances are:
     3       56.99     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 3_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 595 RMS= 0.0955 Dev= 4.26% S= 66.98 time= 12.46
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        244
 DNEB run yielded 1 true transition state(s) time=  23.75

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     999 steps. Energy=    -387.3063095       time=       3.25
 Minus side of path:                    1225 steps. Energy=    -385.7374199       time=       4.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3063095  2.9734         -384.3329338  1.4045         -385.7374199  31.573  29.941   2.229  65.059
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     60990.    
 decide> The unconnected minima in the chain and their distances are:
     4       39.36     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 385 RMS= 0.0902 Dev= 3.13% S= 46.02 time= 5.19
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  12.36
 isnewts> transition state is the same as number        1 energy=     -379.5748628238
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1274 steps. Energy=    -385.2780020       time=       6.09
 Minus side of path:                    1408 steps. Energy=    -385.7374199       time=       5.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2780020  5.7031         -379.5748628  6.1626         -385.7374199  64.470  50.103   2.048  70.786
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12198E+06
 decide> The unconnected minima in the chain and their distances are:
     4       39.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0519 Dev= 4.30% S= 50.38 time= 22.82
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   7.49

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1589 steps. Energy=    -385.7374199       time=       6.17
 Minus side of path:                     994 steps. Energy=    -381.3469114       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7374199  11.762         -373.9749899  7.3719         -381.3469114  63.822  57.216   1.830  79.241
        Known (#3)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -381.3469114  7.3719        -373.9749899  11.762        -385.7374199  63.822  57.216   1.830  79.241
   1     -385.7374199  6.1626        -379.5748628  5.7031        -385.2780020  64.454  50.062   2.062  70.308

 Number of TS in the path       =      2
 Number of cycles               =      4

 Elapsed time=                               152.20
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             62579 time=          73.88 %= 48.5
 OPTIM> # of energy+gradient+Hessian calls=       549 time=           2.84 %=  1.9
