
 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)@comp25.ch.
                 Created on  5/28/12 at 12:49: 3 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=    -366.7851496     RMS force=    0.8055963618E-06
 OPTIM> Final energy  =    -391.6057956     RMS force=    0.8782856708E-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=    0.12862E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 525 RMS= 0.1541 Dev= 5.10% S= 66.17 time= 10.66
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         51
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  36.72

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     989 steps. Energy=    -366.7851496       time=       3.08
 Minus side of path:                     995 steps. Energy=    -367.5960806       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496  1.2301         -365.5550105  2.0411         -367.5960806  14.217  13.417   3.907  37.110
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     97362.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     3 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 3_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 455 RMS= 0.1616 Dev= 3.51% S= 60.56 time= 7.97
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  11.73

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     979 steps. Energy=    -368.0430286       time=       2.59
 Minus side of path:                    1747 steps. Energy=    -379.2415195       time=       9.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -368.0430286 0.42847         -367.6145580  11.627         -379.2415195  55.512  50.290   2.586  56.068
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     26898.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.67     5     4       26.82     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.3109 Dev= 2.22% S= 22.41 time= 1.20
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.28

 tryconnect> 280-iteration DNEB run for minima 3_S and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1307 Dev= 0.51% S= 27.47 time= 3.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.51

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1046 steps. Energy=    -368.0430286       time=       2.55
 Minus side of path:                    1011 steps. Energy=    -367.2485470       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -368.0430286  1.0172         -367.0258169 0.22273         -367.2485470  25.613  23.412   2.503  57.928
        Known (#4)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     15545.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.67     5     6        6.81     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.1127 Dev= 5.68% S= 30.72 time= 24.36
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.88

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     997 steps. Energy=    -391.6057956       time=       2.83
 Minus side of path:                    1040 steps. Energy=    -379.2415195       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6057956  23.303         -368.3025961  10.939         -379.2415195  27.123  19.674   2.690  53.912
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0972 Dev= 0.16% S= 6.83 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.33

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     967 steps. Energy=    -367.7286525       time=       2.25
 Minus side of path:                     960 steps. Energy=    -367.2485470       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.7286525 0.48162         -367.2470371 0.15098E-02     -367.2485470   7.414   7.340   2.831  51.217
        *NEW* (Placed in 7)                                     Known (#6)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     27.380    
 decide> The unconnected minima in the chain and their distances are:
     7        3.01     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0177 Dev= 0.17% S= 3.02 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     958 steps. Energy=    -367.7286525       time=       3.71
 Minus side of path:                     967 steps. Energy=    -367.5960806       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.7286525 0.13857         -367.5900868 0.59938E-02     -367.5960806   3.025   3.014   2.664  54.433
        Known (#7)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -366.7851496  1.2301        -365.5550105  2.0411        -367.5960806  14.217  13.417   3.907  37.110
   6     -367.5960806 0.59938E-02    -367.5900868 0.13857        -367.7286525   3.025   3.014   2.664  54.433
   5     -367.7286525 0.48162        -367.2470371 0.15098E-02    -367.2485470   7.414   7.340   2.831  51.217
   3     -367.2485470 0.22273        -367.0258169  1.0172        -368.0430286  25.613  23.412   2.503  57.928
   2     -368.0430286 0.42847        -367.6145580  11.627        -379.2415195  55.512  50.290   2.586  56.068
   4     -379.2415195  10.939        -368.3025961  23.303        -391.6057956  27.123  19.674   2.690  53.912

 Number of TS in the path       =      6
 Number of cycles               =      5

 Elapsed time=                               176.99
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             58703 time=          76.81 %= 43.4
 OPTIM> # of energy+gradient+Hessian calls=       811 time=           4.23 %=  2.4
