
 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)@comp32.ch.
                 Created on  5/28/12 at 10:32: 7 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=    -382.7203188     RMS force=    0.9426126713E-06
 OPTIM> Final energy  =    -387.2743146     RMS force=    0.9606454704E-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      21.24440312    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9616.8    
 decide> The unconnected minima in the chain and their distances are:
     2       21.24     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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -300.8762413     RMS=12.66890698     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   33.07     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 315 RMS= 0.0718 Dev= 0.83% S= 21.86 time= 3.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   7.70

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1608 steps. Energy=    -388.7357779       time=       6.13
 Minus side of path:                     951 steps. Energy=    -383.6601936       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7357779  5.0781         -383.6576513 0.25423E-02     -383.6601936  23.373  23.014   4.275  33.916
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    17   18 from     0.35969E-02 to     0.39183E-02 ref=     2.3911    
 checkperc> Increasing con cutoff atoms    17   20 from     0.20428E-02 to     0.22660E-02 ref=     1.3376    
 checkperc> Increasing con cutoff atoms    17   21 from     0.75102E-02 to     0.89554E-02 ref=     2.0782    
 checkperc> Increasing con cutoff atoms    18   21 from     0.15673E-01 to     0.17510E-01 ref=     4.4085    
 checkperc> Increasing con cutoff atoms    21   23 from     0.23873E-01 to     0.25053E-01 ref=     4.7212    
 checkperc> Increasing con cutoff atoms    61   62 from     0.18631E-01 to     0.19512E-01 ref=     2.2463    
 checkperc> Increasing con cutoff atoms    66   68 from     0.14739E-02 to     0.15404E-02 ref=     1.3254    
 checkperc> Increasing con cutoff atoms    67   68 from     0.76076E-02 to     0.90207E-02 ref=     2.2053    
 checkperc> Increasing con cutoff atoms    68   70 from     0.39393E-02 to     0.42066E-02 ref=    0.98238    
 checkperc> Increasing con cutoff atoms    93  105 from     0.78538E-02 to     0.86512E-02 ref=     1.5266    
 checkperc> Increasing con cutoff atoms   138  139 from     0.31916E-02 to     0.36424E-02 ref=     1.4526    
 checkperc> Increasing con cutoff atoms    20   22 from     0.12391E-01 to     0.13143E-01 ref=     2.3787    
 checkperc> Increasing con cutoff atoms    20   24 from     0.15256E-01 to     0.15284E-01 ref=     3.5774    
 checkperc> Increasing con cutoff atoms    80   93 from     0.34490E-01 to     0.36289E-01 ref=     3.8163    
 checkperc> Increasing con cutoff atoms    94   97 from     0.17077E-01 to     0.17391E-01 ref=     3.6322    
 checkperc> Increasing con cutoff atoms   109  111 from     0.31911E-01 to     0.32222E-01 ref=     2.3968    
 checkperc> Increasing con cutoff atoms   118  132 from     0.52034E-01 to     0.57140E-01 ref=     2.4279    
 checkperc> Increasing con cutoff atoms   118  133 from     0.10597     to     0.11483     ref=     2.5273    
 checkperc> Increasing con cutoff atoms   131  132 from     0.14117E-01 to     0.16747E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   131  134 from     0.52462E-01 to     0.56872E-01 ref=     2.7739    
 checkperc> Increasing con cutoff atoms   138  139 from     0.36424E-02 to     0.36697E-02 ref=     1.4526    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     6246.7    
 decide> The unconnected minima in the chain and their distances are:
     2       14.88     4     4       14.32     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U 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=    93
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -371.0136135     RMS=8.841139394     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   20.30     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.4584 Dev= 3.94% S= 15.13 time= 1.65
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1574 steps. Energy=    -388.7357779       time=       5.94
 Minus side of path:                     998 steps. Energy=    -387.2743146       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7357779  5.7686         -382.9671476  4.3072         -387.2743146  35.328  28.189   4.344  33.383
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -368.9659203     RMS=5.579919520     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   20.08     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.0336 Dev= 0.55% S= 14.44 time= 1.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1616 steps. Energy=    -388.7357779       time=       7.82
 Minus side of path:                     916 steps. Energy=    -382.7203188       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7357779  6.0739         -382.6618682 0.58451E-01     -382.7203188  33.000  31.677   2.652  54.666
        Known (#3)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -382.7203188 0.58451E-01    -382.6618682  6.0739        -388.7357779  33.000  31.677   2.652  54.666
   2     -388.7357779  5.7686        -382.9671476  4.3072        -387.2743146  35.328  28.189   4.344  33.383

 Number of TS in the path       =      2
 Number of cycles               =      2

 Elapsed time=                                52.29
 OPTIM> # of energy calls=                          6 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             16340 time=          21.09 %= 40.3
 OPTIM> # of energy+gradient+Hessian calls=       127 time=           0.64 %=  1.2
