
 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 12:50: 6 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=    -385.7689833     RMS force=    0.9612589376E-06
 OPTIM> Final energy  =    -379.9260352     RMS force=    0.8718081059E-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=    0.10353E+06
 decide> The unconnected minima in the chain and their distances are:
     2       46.96     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 2_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0324 Dev= 4.59% S= 53.30 time= 8.26
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   9.73

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1127 steps. Energy=    -381.1466521       time=       4.31
 Minus side of path:                    1694 steps. Energy=    -388.8041475       time=       8.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1466521 0.96737         -380.1792787  8.6249         -388.8041475  67.410  63.646   1.738  83.437
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     85761.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.05     4     3       22.49     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 4_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0387 Dev= 2.45% S= 45.58 time= 6.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.36

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1316 steps. Energy=    -381.1278293       time=       5.67
 Minus side of path:                    1359 steps. Energy=    -388.8041475       time=       5.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1278293  2.0002         -379.1276286  9.6765         -388.8041475  59.462  54.706   1.725  84.037
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1466 Dev= 0.99% S= 23.86 time= 1.54
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.22

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1146 steps. Energy=    -384.7605017       time=       2.98
 Minus side of path:                    1142 steps. Energy=    -385.7689833       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7605017  3.6061         -381.1543956  4.6146         -385.7689833  43.180  33.388   1.925  75.333
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     34593.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.90     5     3       27.57     6 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0230 Dev= 0.03% S= 24.06 time= 1.95
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1065 steps. Energy=    -381.1278293       time=       2.49
 Minus side of path:                     964 steps. Energy=    -379.9260352       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1278293  1.2033         -379.9245214 0.15138E-02     -379.9260352  23.939  23.908   1.828  79.319
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 3_F and 6_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2094 Dev= 2.06% S= 29.29 time= 2.60
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   7.96

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1148 steps. Energy=    -384.3413309       time=       4.07
 Minus side of path:                    1017 steps. Energy=    -381.1466521       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3413309  3.2020         -381.1393165 0.73356E-02     -381.1466521  29.199  28.425   2.192  66.148
        *NEW* (Placed in 7)                                     Known (#3)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     137.99    
 decide> The unconnected minima in the chain and their distances are:
     7        5.17     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8180 Dev= 0.74% S= 5.63 time= 0.16
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  38.75
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     275.98    
 decide> The unconnected minima in the chain and their distances are:
     7        5.17     6 
 

 tryconnect> 385-iteration DNEB run for minima 6_S and 7_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0098 Dev= 3.06% S= 7.04 time= 4.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.43

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1004 steps. Energy=    -384.3413309       time=       2.91
 Minus side of path:                    1000 steps. Energy=    -384.7605017       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3413309  2.5902         -381.7511793  3.0093         -384.7605017   5.863   5.169  34.608   4.190
        Known (#7)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -385.7689833  4.6146        -381.1543956  3.6061        -384.7605017  43.180  33.388   1.925  75.333
   6     -384.7605017  3.0093        -381.7511793  2.5902        -384.3413309   5.863   5.169  34.608   4.190
   5     -384.3413309  3.2020        -381.1393165 0.73356E-02    -381.1466521  29.199  28.425   2.192  66.148
   1     -381.1466521 0.96737        -380.1792787  8.6249        -388.8041475  67.410  63.646   1.738  83.437
   2     -388.8041475  9.6765        -379.1276286  2.0002        -381.1278293  59.462  54.706   1.725  84.037
   4     -381.1278293  1.2033        -379.9245214 0.15138E-02    -379.9260352  23.939  23.908   1.828  79.319

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

 Elapsed time=                               149.85
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             45123 time=          51.34 %= 34.3
 OPTIM> # of energy+gradient+Hessian calls=       641 time=           2.69 %=  1.8
