
 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> Constraint potential parameters read from file congeom.dat
 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)@comp31.ch.
                 Created on  5/28/12 at 10:33: 0 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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=    -390.8277392     RMS force=    0.9820182808E-06
 OPTIM> Final energy  =    -392.6428378     RMS force=    0.9190005989E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      13.56768216    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2210.3    
 decide> The unconnected minima in the chain and their distances are:
     2       13.01     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -336.5262558     RMS=23.42654076     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   19.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.1049 Dev= 0.51% S= 14.11 time= 1.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1002 steps. Energy=    -392.7506608       time=       3.18
 Minus side of path:                     952 steps. Energy=    -390.8277392       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.7506608  5.2408         -387.5098226  3.3179         -390.8277392  17.630  12.862   2.785  52.060
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    67   68 from     0.19858E-01 to     0.19871E-01 ref=     2.1927    
 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=     1.5099    
 decide> The unconnected minima in the chain and their distances are:
     2        1.15     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -388.6528549     RMS=.2318485424     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   10.00     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.1083 Dev= 8.56% S= 1.16 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     847 steps. Energy=    -392.7506608       time=       1.85
 Minus side of path:                     908 steps. Energy=    -392.6978835       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.7506608 0.62277E-01     -392.6883837 0.94998E-02     -392.6978835   0.985   0.935  11.634  12.464
        Known (#3)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    65   66 from     0.48462E-02 to     0.48487E-02 ref=     1.5253    
 checkperc> Increasing con cutoff atoms    65   67 from     0.20327E-01 to     0.20337E-01 ref=     2.4054    
 checkperc> Increasing con cutoff atoms    65   68 from     0.45771E-01 to     0.45800E-01 ref=     2.4837    
 checkperc> Increasing con cutoff atoms    65   69 from     0.26421E-01 to     0.26444E-01 ref=     3.3557    
 checkperc> Increasing con cutoff atoms    65   70 from     0.94185E-01 to     0.94226E-01 ref=     2.6336    
 checkperc> Increasing con cutoff atoms    65   71 from     0.30721E-01 to     0.30737E-01 ref=     2.5286    
 checkperc> Increasing con cutoff atoms    67   68 from     0.19871E-01 to     0.19874E-01 ref=     2.1927    
 checkperc> Increasing con cutoff atoms    67   69 from     0.48122E-01 to     0.48135E-01 ref=     2.3551    
 checkperc> Increasing con cutoff atoms    73   74 from     0.44889E-02 to     0.44947E-02 ref=    0.98287    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.33255    
 decide> The unconnected minima in the chain and their distances are:
     2        0.69     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -388.6565642     RMS=.6207722215     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   10.13     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.9857 Dev= 16.75% S= 3.82 time= 0.41
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        187
 DNEB run yielded 1 true transition state(s) time=  29.62

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     965 steps. Energy=    -393.1102543       time=       2.82
 Minus side of path:                    1187 steps. Energy=    -392.7506608       time=       4.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.1102543  3.2678         -389.8424231  2.9082         -392.7506608  50.316  47.798   2.744  52.841
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    27   29 from     0.33634E-02 to     0.46789E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    27   34 from     0.54168E-01 to     0.79858E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    36   38 from     0.34052E-02 to     0.35598E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    37   38 from     0.97472E-02 to     0.99602E-02 ref=     2.1183    
 checkperc> Increasing con cutoff atoms    56   57 from     0.53752E-02 to     0.79989E-02 ref=     1.5242    
 checkperc> Increasing con cutoff atoms    56   59 from     0.21640E-01 to     0.26010E-01 ref=     2.3812    
 checkperc> Increasing con cutoff atoms    62   66 from     0.53930E-01 to     0.61892E-01 ref=     3.7910    
 checkperc> Increasing con cutoff atoms    65   66 from     0.48487E-02 to     0.52451E-02 ref=     1.5253    
 checkperc> Increasing con cutoff atoms    65   67 from     0.20337E-01 to     0.20895E-01 ref=     2.4054    
 checkperc> Increasing con cutoff atoms    65   68 from     0.45800E-01 to     0.47900E-01 ref=     2.4837    
 checkperc> Increasing con cutoff atoms    65   69 from     0.26444E-01 to     0.27289E-01 ref=     3.3557    
 checkperc> Increasing con cutoff atoms    65   70 from     0.94226E-01 to     0.10034     ref=     2.6336    
 checkperc> Increasing con cutoff atoms    66   68 from     0.27718E-02 to     0.35567E-02 ref=     1.3265    
 checkperc> Increasing con cutoff atoms    66   69 from     0.11906E-01 to     0.12456E-01 ref=     1.9735    
 checkperc> Increasing con cutoff atoms    66   70 from     0.19536E-01 to     0.22363E-01 ref=     1.9988    
 checkperc> Increasing con cutoff atoms    67   69 from     0.48135E-01 to     0.49713E-01 ref=     2.3551    
 checkperc> Increasing con cutoff atoms    80   91 from     0.33263E-01 to     0.47819E-01 ref=     2.4230    
 checkperc> Increasing con cutoff atoms    80   92 from     0.70714E-01 to     0.10214     ref=     2.5160    
 checkperc> Increasing con cutoff atoms    89   92 from     0.16087E-01 to     0.19773E-01 ref=     1.9994    
 checkperc> Increasing con cutoff atoms    97  100 from     0.20488E-02 to     0.23120E-02 ref=     1.3369    
 checkperc> Increasing con cutoff atoms    97  104 from     0.68084E-02 to     0.77883E-02 ref=     2.3303    
 checkperc> Increasing con cutoff atoms   119  120 from     0.48814E-02 to     0.51904E-02 ref=     1.5270    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.66511    
 decide> The unconnected minima in the chain and their distances are:
     2        0.69     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -388.7084894     RMS=.4513923995E-01 images=  14
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=  0.8911     Attempts, images and iterations=     1     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0097 Dev= 0.83% S= 0.69 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     849 steps. Energy=    -392.6428378       time=       2.53
 Minus side of path:                     873 steps. Energy=    -392.6978835       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6428378 0.65573E-03     -392.6421821 0.55701E-01     -392.6978835   0.695   0.692   7.978  18.175
        Known (#2)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -390.8277392  3.3179        -387.5098226  5.2408        -392.7506608  17.630  12.862   2.785  52.060
   2     -392.7506608 0.62277E-01    -392.6883837 0.94998E-02    -392.6978835   0.985   0.935  11.634  12.464
   4     -392.6978835 0.55701E-01    -392.6421821 0.65573E-03    -392.6428378   0.695   0.692   7.978  18.175

 Number of TS in the path       =      3
 Number of cycles               =      4

 Elapsed time=                                65.90
 OPTIM> # of energy calls=                          8 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             15082 time=          19.45 %= 29.5
 OPTIM> # of energy+gradient+Hessian calls=       259 time=           1.34 %=  2.0
