
 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: 5:32 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=    -387.3512235     RMS force=    0.9649006132E-06
 OPTIM> Final energy  =    -380.2894341     RMS force=    0.9918613530E-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=     12642.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.30     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 210 RMS= 0.3175 Dev= 0.77% S= 24.73 time= 1.61
 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=  19.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     25283.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.30     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0779 Dev= 2.63% S= 31.21 time= 23.67
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.48

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1005 steps. Energy=    -380.2894341       time=       2.48
 Minus side of path:                    1221 steps. Energy=    -383.6651687       time=       3.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2894341 0.80550         -379.4839342  4.1812         -383.6651687  22.485  19.799   2.894  50.101
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     23051.    
 decide> The unconnected minima in the chain and their distances are:
     3       28.46     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 280 RMS= 0.2180 Dev= 1.17% S= 32.68 time= 2.91
 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=  26.08
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     46101.    
 decide> The unconnected minima in the chain and their distances are:
     3       28.46     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0317 Dev= 4.70% S= 40.36 time= 24.45
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.45

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1133 steps. Energy=    -384.4807829       time=       3.25
 Minus side of path:                     952 steps. Energy=    -381.1505032       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4807829  3.4124         -381.0684185 0.82085E-01     -381.1505032  24.883  23.601   3.909  37.090
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     14886.    
 decide> The unconnected minima in the chain and their distances are:
     3        9.10     4     5       24.18     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.6569 Dev= 0.65% S= 9.12 time= 0.19
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.10

 tryconnect> 245-iteration DNEB run for minima 1_S and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 245 RMS= 0.2563 Dev= 0.92% S= 25.99 time= 2.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   9.79

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     941 steps. Energy=    -381.1505032       time=       2.33
 Minus side of path:                    1230 steps. Energy=    -387.3512235       time=       4.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1505032 0.60794E-01     -381.0897097  6.2615         -387.3512235  25.447  24.288   2.730  53.122
        Known (#5)                                              Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1505.6    
 decide> The unconnected minima in the chain and their distances are:
     3        9.10     4 
 

 tryconnect> 700-iteration DNEB run for minima 3_F and 4_S using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 700 RMS= 0.0136 Dev= 5.27% S= 11.02 time= 18.60
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.53

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     946 steps. Energy=    -383.6651687       time=       3.12
 Minus side of path:                     982 steps. Energy=    -384.4807829       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6651687 0.58592E-01     -383.6065762 0.87421         -384.4807829  10.408   9.098   2.887  50.223
        Known (#3)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -387.3512235  6.2615        -381.0897097 0.60794E-01    -381.1505032  25.447  24.288   2.730  53.122
   2     -381.1505032 0.82085E-01    -381.0684185  3.4124        -384.4807829  24.883  23.601   3.909  37.090
   4     -384.4807829 0.87421        -383.6065762 0.58592E-01    -383.6651687  10.408   9.098   2.887  50.223
   1     -383.6651687  4.1812        -379.4839342 0.80550        -380.2894341  22.485  19.799   2.894  50.101

 Number of TS in the path       =      4
 Number of cycles               =      6

 Elapsed time=                               191.87
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             74647 time=          93.92 %= 49.0
 OPTIM> # of energy+gradient+Hessian calls=       963 time=           4.78 %=  2.5
