
 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)@comp29.ch.
                 Created on  5/28/12 at 13: 5:22 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=    -394.7678708     RMS force=    0.9471894182E-06
 OPTIM> Final energy  =    -383.8645237     RMS force=    0.8773833883E-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=    0.60964E+06
 decide> The unconnected minima in the chain and their distances are:
     2       84.79     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2733.816706    
 Double-ended search iterations= 1176 RMS= 0.5342 Dev= 0.06% S= 88.67 time= 35.14
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.60
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1030.346764    
 Double-ended search iterations= 1123 RMS= 1.0051 Dev= 0.10% S= 88.69 time= 36.67
 Following    1 images are candidates for TS:   14  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 961 RMS= 2.0422 Dev= 0.10% S= 88.72 time= 34.07
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  11.82

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1519 steps. Energy=    -395.4417387       time=       8.03
 Minus side of path:                    1110 steps. Energy=    -386.6466841       time=       4.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387  13.419         -382.0231477  4.6235         -386.6466841  73.686  60.047   1.743  83.190
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     93790.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.41     4     3        5.50     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 4_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 455 RMS= 0.2799 Dev= 0.80% S= 47.00 time= 7.06
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  12.34

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     998 steps. Energy=    -389.4906948       time=       2.60
 Minus side of path:                     997 steps. Energy=    -386.6466841       time=       3.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4906948  5.2883         -384.2024416  2.4442         -386.6466841  22.415  18.915   3.394  42.717
        *NEW* (Placed in 5)                                     Known (#4)
 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      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0694 Dev= 0.65% S= 5.52 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     956 steps. Energy=    -394.7678708       time=       3.73
 Minus side of path:                     916 steps. Energy=    -395.4417387       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7678708 0.23315         -394.5347249 0.90701         -395.4417387   7.095   5.501   5.437  26.667
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.10965E+06
 decide> The unconnected minima in the chain and their distances are:
     2       47.86     5 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 5_S using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      275.9766488    
 Double-ended search iterations= 490 RMS= 0.8166 Dev= 0.25% S= 48.09 time= 8.27
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   9.68

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1627 steps. Energy=    -386.9871926       time=      11.37
 Minus side of path:                    1236 steps. Energy=    -389.4906948       time=       4.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9871926  3.7236         -383.2635758  6.2271         -389.4906948  60.024  42.942   1.739  83.391
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     21049.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.61     6 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 6_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 280 RMS= 0.0977 Dev= 0.41% S= 27.86 time= 2.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.08

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     997 steps. Energy=    -383.8645237       time=       4.14
 Minus side of path:                    1143 steps. Energy=    -386.9871926       time=       6.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8645237 0.15555E-01     -383.8489683  3.1382         -386.9871926  28.697  27.615   2.372  61.119
        Known (#2)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -394.7678708 0.23315        -394.5347249 0.90701        -395.4417387   7.095   5.501   5.437  26.667
   1     -395.4417387  13.419        -382.0231477  4.6235        -386.6466841  73.686  60.047   1.743  83.190
   2     -386.6466841  2.4442        -384.2024416  5.2883        -389.4906948  22.415  18.915   3.394  42.717
   4     -389.4906948  6.2271        -383.2635758  3.7236        -386.9871926  60.024  42.942   1.739  83.391
   5     -386.9871926  3.1382        -383.8489683 0.15555E-01    -383.8645237  28.697  27.615   2.372  61.119

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

 Elapsed time=                               269.11
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            117083 time=         144.33 %= 53.6
 OPTIM> # of energy+gradient+Hessian calls=       936 time=           4.90 %=  1.8
