
 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)@comp24.ch.
                 Created on  5/28/12 at 12:52:20 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=    -381.5798872     RMS force=    0.9084062456E-06
 OPTIM> Final energy  =    -385.6445936     RMS force=    0.8753210849E-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=     1679.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.89     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3304 Dev= 0.93% S= 12.69 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   8.11

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1058 steps. Energy=    -381.5798872       time=       2.40
 Minus side of path:                    1320 steps. Energy=    -385.7689833       time=       5.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.5798872 0.14148         -381.4384034  4.3306         -385.7689833  44.104  37.473   1.645  88.138
        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      1 steps with      1 missing connections, weight=     3359.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.89     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0383 Dev= 4.45% S= 18.89 time= 20.49
 Following    2 images are candidates for TS:    4   19  
 Converged to TS (number of iterations):         78
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   9.88
 isnewts> transition state is the same as number        1 energy=     -381.4384033524
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1034 steps. Energy=    -381.5798872       time=       2.87
 Minus side of path:                    1398 steps. Energy=    -385.7689833       time=       5.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.5798872 0.14148         -381.4384034  4.3306         -385.7689833  44.113  37.497   1.644  88.193
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     999 steps. Energy=    -385.6445936       time=       3.24
 Minus side of path:                    1013 steps. Energy=    -386.5783153       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6445936  2.0141         -383.6304813  2.9478         -386.5783153   6.539   5.768  23.993   6.043
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1082.5    
 decide> The unconnected minima in the chain and their distances are:
     4       10.27     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1531 Dev= 0.60% S= 10.77 time= 0.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   8.34
 isnewts> transition state is the same as number        1 energy=     -381.4384033528
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2165.0    
 decide> The unconnected minima in the chain and their distances are:
     4       10.27     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0310 Dev= 4.41% S= 13.78 time= 20.80
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.69
 isnewts> transition state is the same as number        1 energy=     -381.4384033523
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     72439.    
 decide> The unconnected minima in the chain and their distances are:
     4       41.69     3 
 

 tryconnect> 420-iteration DNEB run for minima 3_S and 4_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0860 Dev= 1.65% S= 44.11 time= 5.77
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  11.84

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1003 steps. Energy=    -384.8152122       time=       2.66
 Minus side of path:                    1133 steps. Energy=    -385.7689833       time=       4.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8152122 0.12561         -384.6895980  1.0794         -385.7689833  35.414  34.442   2.219  65.347
        *NEW* (Placed in 5)                                     Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     13378.    
 decide> The unconnected minima in the chain and their distances are:
     4       23.74     5 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 5_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0717 Dev= 0.71% S= 24.69 time= 2.00
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   9.21

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1163 steps. Energy=    -385.7689833       time=       4.88
 Minus side of path:                    1045 steps. Energy=    -386.5783153       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7689833  1.7127         -384.0562763  2.5220         -386.5783153  44.995  41.752   1.691  85.754
        Known (#3)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -381.5798872 0.14148        -381.4384034  4.3306        -385.7689833  44.104  37.473   1.645  88.138
   5     -385.7689833  1.7127        -384.0562763  2.5220        -386.5783153  44.995  41.752   1.691  85.754
   3     -386.5783153  2.9478        -383.6304813  2.0141        -385.6445936   6.539   5.768  23.993   6.043

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

 Elapsed time=                               143.09
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             63486 time=          68.33 %= 47.8
 OPTIM> # of energy+gradient+Hessian calls=       575 time=           2.58 %=  1.8
