
 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)@comp21.ch.
                 Created on  5/28/12 at 12:54:43 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=    -382.4461365     RMS force=    0.9503697966E-06
 OPTIM> Final energy  =    -382.4886645     RMS force=    0.9053310194E-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=     21888.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.97     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 280 RMS= 0.0546 Dev= 0.29% S= 28.23 time= 2.96
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.82

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     977 steps. Energy=    -382.3203526       time=       2.59
 Minus side of path:                     999 steps. Energy=    -382.4461365       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3203526 0.10409         -382.2162582 0.22988         -382.4461365  12.157  11.635   5.819  24.920
        *NEW* (Placed in 3)                                     Known (#1)
 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      2 steps with      1 missing connections, weight=     16220.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.31     3 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 3_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 245 RMS= 1.3774 Dev= 0.15% S= 25.42 time= 2.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   5.55

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1035 steps. Energy=    -382.4886645       time=       2.54
 Minus side of path:                     985 steps. Energy=    -383.5766932       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4886645 0.49067         -381.9979938  1.5787         -383.5766932  25.609  24.359   1.902  76.245
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3929.7    
 decide> The unconnected minima in the chain and their distances are:
     4       15.78     3 
 

 tryconnect> 140-iteration DNEB run for minima 3_S and 4_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 243 RMS= 12.3215 Dev= 8.31% S= 24.05 time= 1.32
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         64
 DNEB run yielded 2 true transition state(s) time=   9.25

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     943 steps. Energy=    -382.3203526       time=       2.17
 Minus side of path:                     958 steps. Energy=    -382.3887180       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3203526 0.18594E-01     -382.3017586 0.86959E-01     -382.3887180   1.166   1.134   5.022  28.874
        Known (#3)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     963 steps. Energy=    -382.3887180       time=       2.42
 Minus side of path:                    1041 steps. Energy=    -384.3304871       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3887180 0.90488E-01     -382.2982305  2.0323         -384.3304871  20.640  19.512   1.810  80.125
        Known (#5)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4109.6    
 decide> The unconnected minima in the chain and their distances are:
     4       16.02     5 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 5_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 140 RMS= 0.3099 Dev= 1.75% S= 16.08 time= 0.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   5.37

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     985 steps. Energy=    -384.3304871       time=       2.36
 Minus side of path:                     967 steps. Energy=    -383.5766932       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3304871  1.7075         -382.6229708 0.95372         -383.5766932  17.998  16.902   2.131  68.059
        Known (#6)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -382.4461365 0.22988        -382.2162582 0.10409        -382.3203526  12.157  11.635   5.819  24.920
   3     -382.3203526 0.18594E-01    -382.3017586 0.86959E-01    -382.3887180   1.166   1.134   5.022  28.874
   4     -382.3887180 0.90488E-01    -382.2982305  2.0323        -384.3304871  20.640  19.512   1.810  80.125
   5     -384.3304871  1.7075        -382.6229708 0.95372        -383.5766932  17.998  16.902   2.131  68.059
   2     -383.5766932  1.5787        -381.9979938 0.49067        -382.4886645  25.609  24.359   1.902  76.245

 Number of TS in the path       =      5
 Number of cycles               =      4

 Elapsed time=                                57.66
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             20109 time=          25.94 %= 45.0
 OPTIM> # of energy+gradient+Hessian calls=       285 time=           1.15 %=  2.0
