
 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)@comp32.ch.
                 Created on  5/28/12 at 12:40:11 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=    -381.7654884     RMS force=    0.8830557765E-06
 OPTIM> Final energy  =    -378.7713696     RMS force=    0.8923153024E-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=    0.10210E+06
 decide> The unconnected minima in the chain and their distances are:
     2       46.74     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 2_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0781 Dev= 2.96% S= 57.98 time= 9.32
 Following    1 images are candidates for TS:    9  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.59
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.20420E+06
 decide> The unconnected minima in the chain and their distances are:
     2       46.74     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= 0.1708 Dev= 4.72% S= 55.39 time= 24.28
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   8.14

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     954 steps. Energy=    -378.5010307       time=       2.57
 Minus side of path:                    1105 steps. Energy=    -384.1515345       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.5010307  2.2706         -376.2303998  7.9211         -384.1515345  38.648  35.402   2.776  52.228
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     75010.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.55     3     4       41.31     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0556 Dev= 0.11% S= 16.68 time= 0.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.19

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1021 steps. Energy=    -379.0114533       time=       3.62
 Minus side of path:                     914 steps. Energy=    -378.5010307       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0114533  1.0556         -377.9558608 0.54517         -378.5010307  10.138   8.408   2.174  66.703
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 4_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 420 RMS= 0.0944 Dev= 5.76% S= 48.80 time= 6.87
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.97

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1115 steps. Energy=    -381.7654884       time=       5.49
 Minus side of path:                    1071 steps. Energy=    -386.4567933       time=       4.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7654884  2.9552         -378.8102945  7.6465         -386.4567933  45.122  36.686   3.565  40.675
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     9701.4    
 decide> The unconnected minima in the chain and their distances are:
     2       12.94     5     4       19.60     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.8197 Dev= 0.05% S= 13.01 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.89

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     918 steps. Energy=    -379.0114533       time=       3.65
 Minus side of path:                     941 steps. Energy=    -378.7527252       time=       3.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0114533 0.29422         -378.7172380 0.35487E-01     -378.7527252   6.173   6.027   3.439  42.160
        Known (#5)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 4_U and 6_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0986 Dev= 0.16% S= 20.25 time= 1.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.87

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     987 steps. Energy=    -385.4120429       time=       3.33
 Minus side of path:                     943 steps. Energy=    -384.1515345       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4120429  1.3563         -384.0557650 0.95769E-01     -384.1515345  10.833   9.622   2.726  53.196
        *NEW* (Placed in 8)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     6169.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.85     7     8       16.97     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1650 Dev= 0.04% S= 10.90 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     936 steps. Energy=    -378.7527252       time=       3.21
 Minus side of path:                     985 steps. Energy=    -378.7713696       time=       3.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.7527252 0.82059E-01     -378.6706658 0.10070         -378.7713696  11.125  10.856  13.190  10.993
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0607 Dev= 0.13% S= 17.67 time= 1.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.63

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     982 steps. Energy=    -386.4567933       time=       4.44
 Minus side of path:                     921 steps. Energy=    -385.4120429       time=       3.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4567933  1.0884         -385.3683654 0.43677E-01     -385.4120429  17.789  17.001  12.736  11.385
        Known (#6)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -381.7654884  2.9552        -378.8102945  7.6465        -386.4567933  45.122  36.686   3.565  40.675
   7     -386.4567933  1.0884        -385.3683654 0.43677E-01    -385.4120429  17.789  17.001  12.736  11.385
   5     -385.4120429  1.3563        -384.0557650 0.95769E-01    -384.1515345  10.833   9.622   2.726  53.196
   1     -384.1515345  7.9211        -376.2303998  2.2706        -378.5010307  38.648  35.402   2.776  52.228
   2     -378.5010307 0.54517        -377.9558608  1.0556        -379.0114533  10.138   8.408   2.174  66.703
   4     -379.0114533 0.29422        -378.7172380 0.35487E-01    -378.7527252   6.173   6.027   3.439  42.160
   6     -378.7527252 0.82059E-01    -378.6706658 0.10070        -378.7713696  11.125  10.856  13.190  10.993

 Number of TS in the path       =      7
 Number of cycles               =      5

 Elapsed time=                               154.63
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             55767 time=          73.28 %= 47.4
 OPTIM> # of energy+gradient+Hessian calls=       584 time=           2.94 %=  1.9
