
 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 10:36:21 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=    -390.0665168     RMS force=    0.9047718696E-06
 OPTIM> Final energy  =    -390.8028664     RMS force=    0.9047616277E-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      5.367016756    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     151.72    
 decide> The unconnected minima in the chain and their distances are:
     2        5.33     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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -385.1107031     RMS=.2576457104     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   7.013     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3140 Dev= 1.06% S= 5.71 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  12.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1463 steps. Energy=    -390.0612602       time=       6.55
 Minus side of path:                     993 steps. Energy=    -390.4300538       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0612602  4.4321         -385.6291975  4.8009         -390.4300538  51.866  48.658   2.833  51.190
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    4 from     0.23213E-01 to     0.30124E-01 ref=     1.7432    
 checkperc> Increasing con cutoff atoms     3    4 from     0.81100E-02 to     0.13043E-01 ref=     1.0419    
 checkperc> Increasing con cutoff atoms     3    6 from     0.29296E-01 to     0.29986E-01 ref=     2.3821    
 checkperc> Increasing con cutoff atoms     3    9 from     0.77397E-01 to     0.86289E-01 ref=     2.4222    
 checkperc> Increasing con cutoff atoms     4    6 from     0.11560     to     0.11589     ref=     3.1572    
 checkperc> Increasing con cutoff atoms     5    9 from     0.27177E-02 to     0.31613E-02 ref=     1.5246    
 checkperc> Increasing con cutoff atoms     7   11 from     0.13060     to     0.14194     ref=     4.4628    
 checkperc> Increasing con cutoff atoms     7   13 from     0.85267E-01 to     0.12676     ref=     5.8524    
 checkperc> Increasing con cutoff atoms    25   29 from     0.15517E-01 to     0.18198E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms    26   29 from     0.51352E-01 to     0.55733E-01 ref=     2.8099    
 checkperc> Increasing con cutoff atoms    27   34 from     0.54857E-01 to     0.10790     ref=     2.4667    
 checkperc> Increasing con cutoff atoms    29   36 from     0.38351E-01 to     0.41517E-01 ref=     2.4544    
 checkperc> Increasing con cutoff atoms    29   38 from     0.38569E-01 to     0.51472E-01 ref=     3.8224    
 checkperc> Increasing con cutoff atoms    35   36 from     0.12757E-01 to     0.14337E-01 ref=     2.2424    
 checkperc> Increasing con cutoff atoms    35   38 from     0.35225E-01 to     0.50749E-01 ref=     2.7733    
 checkperc> Increasing con cutoff atoms    38   52 from     0.40020E-01 to     0.42910E-01 ref=     2.4147    
 checkperc> Increasing con cutoff atoms    65   68 from     0.17673E-01 to     0.21988E-01 ref=     2.4556    
 checkperc> Increasing con cutoff atoms    65   69 from     0.14305E-01 to     0.14840E-01 ref=     3.3435    
 checkperc> Increasing con cutoff atoms    67   68 from     0.76076E-02 to     0.88515E-02 ref=     2.2053    
 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=     198.74    
 decide> The unconnected minima in the chain and their distances are:
     2        5.81     3     3        1.28     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -386.4110361     RMS=.3235630383     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   7.545     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2291 Dev= 1.20% S= 6.17 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     982 steps. Energy=    -390.0665168       time=       2.29
 Minus side of path:                     939 steps. Energy=    -390.0612602       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0665168 0.18002E-01     -390.0485144 0.12746E-01     -390.0612602   1.288   1.277   2.954  49.088
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        2 minima        3       1 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     303.44    
 decide> The unconnected minima in the chain and their distances are:
     2        5.33     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F 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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -386.0023958     RMS=.4722438900     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   7.974     Attempts, images and iterations=     1    18   630
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 630 RMS= 0.0114 Dev= 1.43% S= 7.53 time= 14.15
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     981 steps. Energy=    -390.0665168       time=       3.55
 Minus side of path:                     965 steps. Energy=    -390.8028664       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0665168  2.4025         -387.6639987  3.1389         -390.8028664   6.100   5.330  31.442   4.612
        Known (#1)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -390.0665168  2.4025        -387.6639987  3.1389        -390.8028664   6.100   5.330  31.442   4.612

 Number of TS in the path       =      1
 Number of cycles               =      3

 Elapsed time=                                55.97
 OPTIM> # of energy calls=                          6 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             21704 time=          26.12 %= 46.7
 OPTIM> # of energy+gradient+Hessian calls=       206 time=           0.97 %=  1.7
