
 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)@comp31.ch.
                 Created on  5/28/12 at 13: 5: 7 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=    -385.6672879     RMS force=    0.9212940466E-06
 OPTIM> Final energy  =    -390.4661157     RMS force=    0.9841990842E-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=     1814.1    
 decide> The unconnected minima in the chain and their distances are:
     2       12.20     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 4.7776 Dev= 30.97% S= 14.24 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        222
 DNEB run yielded 1 true transition state(s) time=  23.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     998 steps. Energy=    -385.3802147       time=       2.75
 Minus side of path:                    1109 steps. Energy=    -388.7845356       time=       4.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3802147 0.26948         -385.1107366  3.6738         -388.7845356  35.986  34.487   4.126  35.144
        *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      2 steps with      2 missing connections, weight=     1085.4    
 decide> The unconnected minima in the chain and their distances are:
     2        6.92     4     4        9.10     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.8248 Dev= 0.51% S= 7.31 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.79

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     933 steps. Energy=    -390.4661157       time=       2.16
 Minus side of path:                     939 steps. Energy=    -390.1025028       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4661157  2.6220         -387.8441406  2.2584         -390.1025028   6.241   5.343  24.261   5.977
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 78 RMS= 15.6893 Dev= 23.22% S= 29.90 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        181
 DNEB run yielded 1 true transition state(s) time=  18.21

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     939 steps. Energy=    -385.6090529       time=       2.95
 Minus side of path:                    1358 steps. Energy=    -388.7845356       time=       5.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6090529 0.14295         -385.4661046  3.3184         -388.7845356  43.661  42.101   2.242  64.666
        *NEW* (Placed in 6)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1555.3    
 decide> The unconnected minima in the chain and their distances are:
     5       11.59     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 117 RMS= 6.9750 Dev= 21.93% S= 19.12 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     969 steps. Energy=    -390.1025028       time=       2.38
 Minus side of path:                     953 steps. Energy=    -388.7845356       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1025028  3.6993         -386.4031828  2.3814         -388.7845356   9.257   7.799  19.441   7.458
        Known (#5)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1508.3    
 decide> The unconnected minima in the chain and their distances are:
     4        9.10     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 4_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 700 RMS= 0.0375 Dev= 1.55% S= 10.33 time= 17.29
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.87

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     948 steps. Energy=    -388.7845356       time=       3.01
 Minus side of path:                     966 steps. Energy=    -385.6672879       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7845356  4.0853         -384.6992617 0.96803         -385.6672879  10.271   9.104   2.845  50.969
        Known (#4)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -385.6672879 0.96803        -384.6992617  4.0853        -388.7845356  10.271   9.104   2.845  50.969
   4     -388.7845356  2.3814        -386.4031828  3.6993        -390.1025028   9.257   7.799  19.441   7.458
   2     -390.1025028  2.2584        -387.8441406  2.6220        -390.4661157   6.241   5.343  24.261   5.977

 Number of TS in the path       =      3
 Number of cycles               =      4

 Elapsed time=                               104.64
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             31742 time=          38.03 %= 36.3
 OPTIM> # of energy+gradient+Hessian calls=       491 time=           2.37 %=  2.3
