
 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 13: 6:10 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=    -382.6517516     RMS force=    0.9790532668E-06
 OPTIM> Final energy  =    -379.3011876     RMS force=    0.9720334003E-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=     55230.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.08     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 2_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 385 RMS= 5.9356 Dev= 0.10% S= 38.73 time= 4.87
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     996 steps. Energy=    -383.4104804       time=       2.33
 Minus side of path:                    1005 steps. Energy=    -383.2580438       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4104804  1.8782         -381.5323112  1.7257         -383.2580438  10.739   9.553   2.559  56.658
        *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=     46421.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.79     4     3        8.29     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      114.6739979    
 Double-ended search iterations= 350 RMS= 1.1647 Dev= 0.18% S= 36.14 time= 4.06
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=   8.15

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1010 steps. Energy=    -380.2155834       time=       2.53
 Minus side of path:                    1136 steps. Energy=    -383.4268737       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2155834 0.65889E-02     -380.2089945  3.2179         -383.4268737  29.557  28.786   2.248  64.492
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.3934 Dev= 0.66% S= 8.39 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1005 steps. Energy=    -382.6517516       time=       2.70
 Minus side of path:                     998 steps. Energy=    -384.0989856       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6517516 0.37127         -382.2804784  1.8185         -384.0989856  12.146  11.826   1.975  73.406
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     7189.9    
 decide> The unconnected minima in the chain and their distances are:
     2       18.82     5     6        2.45     4     3        7.98     7 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.1269 Dev= 0.38% S= 18.97 time= 1.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1089 steps. Energy=    -380.2155834       time=       2.74
 Minus side of path:                     979 steps. Energy=    -379.3011876       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2155834 0.93079         -379.2847946 0.16393E-01     -379.3011876  20.327  18.830   2.182  66.462
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0288 Dev= 0.55% S= 2.46 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1004 steps. Energy=    -383.2580438       time=       2.32
 Minus side of path:                     999 steps. Energy=    -383.4268737       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2580438 0.17363E-01     -383.2406806 0.18619         -383.4268737   2.567   2.449   5.575  26.010
        Known (#4)                                              Known (#6)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0586 Dev= 0.19% S= 7.99 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1007 steps. Energy=    -384.0989856       time=       2.48
 Minus side of path:                    1004 steps. Energy=    -383.4104804       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0989856 0.77794         -383.3210495 0.89431E-01     -383.4104804   8.020   7.981   2.069  70.076
        Known (#7)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -382.6517516 0.37127        -382.2804784  1.8185        -384.0989856  12.146  11.826   1.975  73.406
   6     -384.0989856 0.77794        -383.3210495 0.89431E-01    -383.4104804   8.020   7.981   2.069  70.076
   1     -383.4104804  1.8782        -381.5323112  1.7257        -383.2580438  10.739   9.553   2.559  56.658
   5     -383.2580438 0.17363E-01    -383.2406806 0.18619        -383.4268737   2.567   2.449   5.575  26.010
   2     -383.4268737  3.2179        -380.2089945 0.65889E-02    -380.2155834  29.557  28.786   2.248  64.492
   4     -380.2155834 0.93079        -379.2847946 0.16393E-01    -379.3011876  20.327  18.830   2.182  66.462

 Number of TS in the path       =      6
 Number of cycles               =      3

 Elapsed time=                                71.80
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             27647 time=          30.64 %= 42.7
 OPTIM> # of energy+gradient+Hessian calls=       300 time=           1.20 %=  1.7
