Canonical, grand-canonical and isothermal/isobaric ensemble Monte Carlo simulations and their analysis
=== Mihaly Mezei ===
Computer word size: 32 bits Largest real and double= 0.10E+35 0.10+305 Number of bits per word in a bitmap= 31
Maximum number of atoms=2506100, solvents+1=25000, solute atoms=6200, solvent atoms/molecule=100
Program was last modified on 05/25/2021, simulation and proximity common blocks were last modified on 03/27/2021 and 10/29/2014, resp.
Date: Tue May 25 14:29:43 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.7. Potential of mean force between dimethyl phosphate and sodium ions
MMC> Input line 2 : !with adaptive umbrella sampling Mezei_87
MMC> Input line 3 :
MMC> Input line 4 : !This input performs one type of free energy simulation Mezei_86_NYAS:
MMC> Input line 5 : !it calculates the potential of mean force between two solute molecules
MMC> Input line 6 : !using adaptive umbrella sampling.
MMC> Input line 7 :
MMC> Input line 8 : FILE dmpna_pmf ! SPC water. H-R PBC
MMC> Input line 9 : TITL Na+DMP-: Kollman-Straatsma(Na+),
MMC> Input line 10 : TITL #1 4 Å range MI/RC G/A Run A
MMC> Input line 11 : HRDW VC32 ! 32-bit vector hardware
MMC> Input line 12 : SVVC SPCC 7.75 ! Solvent-solvent cutoff
MMC> Input line 13 : SUVC MIGC 0.0 ! MI on the solute
MMC> Input line 14 : PBCN RECT 32.031 21.354 21.354 !Rectangular PBC
MMC> Input line 15 : MOVE SHCY ! Shuffled-cyclic selections
MMC> Input line 16 : TEMP 298 | NSLV 485
MMC> Input line 17 : STEP 0.10 0.0 0.55 40.0 10
MMC> Input line 18 : ! 0.1 Åslt stepsize, no slt rotation, 0.55 Å,
MMC> Input line 19 : !40 deg solvent steps; solute moves at every 10th MC step
MMC> Input line 20 : SVPT TIP3 TIP3 ! Solvent-solvent pot: TIP3P
MMC> Input line 21 : SUPT AM94 ! Solute-solvent pot: AMBER
MMC> Input line 22 : SAMP FBSC 0.5 ! Scaled force-biased sampling
MMC> Input line 25 : FREE PMF1 WRMM GEOC AUSE 2
MMC> Input line 31 : PMOD AM94 1 ! Potential library modification
Potential modification for potential library AM94
Number of new atom types= 1
Atom type # 49 label: first shell radius= 0.00 A functional group (if known): Na+
49 Element: Na Rmin= 1.600 A sigma= 1.425 A epsilon/Emin= 0.04788 kcal/mol charge=
MMC> Input line 34 : ! Solute's "own" solvent will be used for slt-slv
MMC> Input line 35 : SLTA SMPL MMC READ 24 24 8
>>>>> OVERRIDE: solute atom group numbers starting at 9 have been incremented by 2
>>>>> OVERRIDE: solute atom group numbers starting at 17 have been incremented by 4
MMC> Input line 62 : DSTC NONE
MMC> Input line 63 : CNFG READ ASCI NOFX
The coupling parameter has been established from the coordinates on file dmpna_pmf.crd as 0.12387
MMC> Input line 64 : ! input from dmpna_pmf.crd in ASCII
MMC> Input line 65 : RUNS 5000000 20000 2500000 0 100000 200000
>>>>> OVERRIDE: Flexible solute requires Metropolis sampling on the solute - NFBU is set
>>>>> OVERRIDE: solute with intra changes can not be translated/rotated as a whole - solute stepsizes set to zero
>>>>> OVERRIDE: SAMP SCFB requires a MOVE option with preferential sampling - stepsize scaling is turned off
Maximum difference between solute coordinates on file dmpna_pmf.crd and the input file (read by the SLTA key)= 0.00002 A
----- WARNING: Solvent 125 was reset into the cell (COM= -16.01236 -5.99580 3.20115)
R U N I N F O R M A T I O N:
TITL: Na+DMP-: Kollman-Straatsma(Na+),
TITL: #1 4 Å range MI/RC G/A Run A
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=dmpna_pmf.ckp - unit number= 11
Estimated size: over 774.0 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 5000000
Result summary printed at every 20000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 2500000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=29470.*2^48 + 16575.*2^32 + 20787.*2^16 + 44795. Scrambler seed= 11541
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 24 solute atoms using the potential library Kollman et al. library (AMBER94)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 7.7500 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.75 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file dmpna_pmf.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE PMF1: Probability ratio method
FREE PMF1: Two rigid parts, both move
FREE PMF1: The PMF calculations are performed between molecules 5 and 6
FREE PMF1: Coupling changes only the solute geometry - charges, LJ coefficients remain unchanged
FREE PMF1: Adaptive umbrella sampling
Coupling parameter range is from 0.0000 to 0.2500
AUS parameters:
Coupling parameter will be kept within 0.0600 of the [0,1] range
Ratio of neighbouring grids for constraining= 0.01000
Number of iterations to skip when equilibrating= 1
Frequency of umbrella sampling weight updates= 200000 steps
Non-linear n-step optimization will be used with regenerating initial guess at every 2-th iteration
Weight of unsampled regions will be multiplied by 2.43000 in each iteration to encourage sampling extensions
The weightmodifier factor will be reduced to its 0.75000-th power for sampled grids in each iteration
Sampling of abandoned regions will be encouraged over 5 gridpoints by a factor of 17.00000
Exponential interpolation will be used for AUS weights
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 10-th step
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 40.0000 degrees
SAMP: Force-biased Metropolis Monte Carlo lambda= 0.500
NFBU: Force-bias is not applied to solute moves
The maximum allowed magnitude of a force component= 2411.5193 kcal/mol/A
The maximum allowed magnitude of a torque component= 1899.8357 kcal/mol/radian
SAMP: Metropolis sampling will be used when force or torque cut is applied
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: shuffled-cyclic
FREE PMF1: Coupling parameter stepsize= 0.0500
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 32.03100 A
Unit cell edge in the y direction= 21.35400 A
Unit cell edge in the z direction= 21.35400 A
Radius of the cells inscribed sphere= 10.67700 A
Radius of the cells circumscribed sphere= 22.01120 A
The volume of the simulation cell= 14605.91797 A**3
Density= 1.010201 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 24 consisting of 6 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 24 free energy molecules= 6
SLTA: Number of different atom types found in the solute= 5
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 P AM94 P >PO2 GM 0.000 0.000 0.000 0.912 0.200 3.742 1 1 SLTEP 1.800
2 O AM94 O2 0.740 0.000 1.282 -0.655 0.210 2.960 1 1 SLTEO2 1.520
3 O AM94 O2 0.740 0.000 -1.282 -0.655 0.210 2.960 1 1 SLTEO2 1.520
4 O AM94 OS -O- -0.992 -1.256 0.000 -0.410 0.170 3.000 1 1 SLTEOS 1.520
5 O AM94 OS -O- -0.992 1.256 0.000 -0.410 0.170 3.000 1 1 SLTEOS 1.520
6 C3 AM94 C3 -CH3 -1.921 1.433 1.073 0.109 0.150 3.564 1 1 SLTEC3 2.000
7 C3 AM94 C3 -CH3 -1.921 -1.433 -1.073 0.109 0.150 3.564 1 1 SLTEC3 2.000
8 Na AM94 H4 Na+ GM 2.700 0.000 0.000 1.000 0.048 2.850 2 2 SLTEH4 2.270
................................................................................................
9 P AM94 P >PO2 GM 0.000 0.000 0.000 0.912 0.200 3.742 3 3 SLTEP 1.800
10 O AM94 O2 0.740 0.000 1.282 -0.655 0.210 2.960 3 3 SLTEO2 1.520
11 O AM94 O2 0.740 0.000 -1.282 -0.655 0.210 2.960 3 3 SLTEO2 1.520
12 O AM94 OS -O- -0.992 -1.256 0.000 -0.410 0.170 3.000 3 3 SLTEOS 1.520
13 O AM94 OS -O- -0.992 1.256 0.000 -0.410 0.170 3.000 3 3 SLTEOS 1.520
14 C3 AM94 C3 -CH3 -1.921 1.433 1.073 0.109 0.150 3.564 3 3 SLTEC3 2.000
15 C3 AM94 C3 -CH3 -1.921 -1.433 -1.073 0.109 0.150 3.564 3 3 SLTEC3 2.000
16 Na AM94 H4 Na+ GM 6.700 0.000 0.000 1.000 0.048 2.850 4 4 SLTEH4 2.270
................................................................................................
17 P AM94 P >PO2 M 0.000 0.000 0.000 0.912 0.200 3.742 5 5 SLTEP 1.800
18 O AM94 O2 0.740 0.000 1.282 -0.655 0.210 2.960 5 5 SLTEO2 1.520
19 O AM94 O2 0.740 0.000 -1.282 -0.655 0.210 2.960 5 5 SLTEO2 1.520
20 O AM94 OS -O- -0.992 -1.256 0.000 -0.410 0.170 3.000 5 5 SLTEOS 1.520
21 O AM94 OS -O- -0.992 1.256 0.000 -0.410 0.170 3.000 5 5 SLTEOS 1.520
22 C3 AM94 C3 -CH3 -1.921 1.433 1.073 0.109 0.150 3.564 5 5 SLTEC3 2.000
23 C3 AM94 C3 -CH3 -1.921 -1.433 -1.073 0.109 0.150 3.564 5 5 SLTEC3 2.000
24 Na AM94 H4 Na+ M 3.195 0.000 0.000 1.000 0.048 2.850 6 6 SLTEH4 2.270
Centers of mass and total masses for the solute copies:
Center of mass: -0.02524 0.00000 0.00000 Mass= 148.03125 a.m.u.
Center of mass: 0.59597 0.00000 0.00000 Mass= 148.03125 a.m.u.
Center of mass: 0.05170 0.00000 0.00000 Mass= 148.03125 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: 2.1250 0.0000 0.0000 absolute value= 2.1250 A*electron Total charge= 0.0000 electron
Dipole moment components: 6.1250 0.0000 0.0000 absolute value= 6.1250 A*electron Total charge= 0.0000 electron
Dipole moment components: 2.6205 0.0000 0.0000 absolute value= 2.6205 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 SLTE 1 - 7 -1.00000 2.63 2 SLTE 8 - 8 1.00000 0.00 3 SLTE 9 - 15 -1.00000 2.63
4 SLTE 16 - 16 1.00000 0.00 5 SLTE 17 - 23 -1.00000 0.00 6 SLTE 24 - 24 1.00000 0.00
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 7 -1.00000 0 2.63 8 - 8 1.00000 0 2.63 9 - 15 -1.00000 0 2.63
16 - 16 1.00000 0 0.00 17 - 23 -1.00000 0 0.00 24 - 24 1.00000 0 0.00
Number of P - O bonds= 12
Total number of bonds= 12
The number of O atoms in the solute= 12
The number of Na atoms in the solute= 3
The number of P atoms in the solute= 3
The number of C3 atoms in the solute= 6
NSLV: Number of solvents= 485 Number of atoms= 1479
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 6.493 A for atom 16
=== Parameters for Kollman et al. library (AMBER94) ===
pfl atnam fcg rmin c6 c12 sigma epsilon fs rad
1 C C >C=O 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
2 C* C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
3 C2 C2 >CH2 1.9250 781.583801 1272652.625000 3.4300 0.12000 5.30
4 C3 C3 -CH3 2.0000 1228.800049 2516582.750000 3.5636 0.15000 6.00
5 CA C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
6 CB C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 4.50
7 CC C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
8 CD C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
9 CE C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
10 CF C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
11 CG C1 =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
12 CH C1 >CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
13 CI C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
14 CJ C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
15 CM C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
16 CN C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
17 CP C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
18 CT C >C< 1.9080 675.612000 1043079.500000 3.3997 0.10940 2.20
19 H H >NH 0.6000 0.093760 0.139983 1.0691 0.01570 4.00
20 H2 H -NH2 1.2870 9.132309 1328.010742 2.2932 0.01570 4.00
21 H3 H N+H3 1.1870 5.621005 503.116272 2.1150 0.01570 4.00
22 HC H 1.4870 21.725780 7516.075684 2.6495 0.01570 3.30
23 HO H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 3.30
24 HS H -SH 0.6000 0.093760 0.139983 1.0691 0.01570 3.60
25 LP LP 1.2000 6.115295 584.325500 2.1382 0.01600 3.60
26 N N >NH 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
27 N* N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
28 N2 N -NH2 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
29 N3 N N+H3 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
30 NA N >NH 1.8240 801.323547 944293.312500 3.2500 0.17000 4.50
31 NB N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
32 NC N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
33 NT N >N- 1.8500 615.774231 789954.062500 3.2963 0.12000 0.00
34 O O >C=O 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
35 O2 O 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
36 OH O -OH 1.7210 699.746643 581802.937500 3.0665 0.21040 0.00
37 OS O -O- 1.6837 495.732117 361397.562500 3.0000 0.17000 0.00
38 P P >PO2 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
39 S S -S- 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
40 SH S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
41 OT O -OH 0.0000 595.000122 582000.312500 3.1507 0.15207 0.00
42 HT H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
43 CK C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
44 CQ C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
45 CR C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
46 CV C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
47 CW C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
48 H1 H 1.3870 14.307652 3259.696289 2.4714 0.01570 0.00
49 H4 Na Na+ 1.5996 102.655174 55019.628906 2.8501 0.04788 0.00
50 PC q 1.8680 15.064367 20481.511719 3.3284 0.00277 0.00
51 H5 H 1.3590 12.095333 2438.284424 2.4215 0.01500 0.00
52 HA H 1.4590 18.519659 5716.296387 2.5996 0.01500 0.00
53 IP Na Na+ 1.8680 15.064367 20481.511719 3.3284 0.00277 0.00
54 IM Cl Cl- 2.4700 2906.643066 21121432.000000 4.4010 0.10000 0.00
55 HP H MNH+ 1.1000 3.560129 201.823517 1.9600 0.01570 0.00
56 c C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
57 c1 C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
58 c2 C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
59 c3 C >C< 1.9080 675.612000 1043079.500000 3.3997 0.10940 0.00
60 ca C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
61 cp C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
62 cq C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
63 cc C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
64 cd C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
65 ce C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
66 cf C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
67 cg C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
68 ch C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
69 cx C >C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
70 cy C >C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
71 cu C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
72 cv C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
73 h1 H >CH- 1.3870 14.307652 3259.696289 2.4714 0.01570 0.00
74 h2 H >CH- 1.2870 9.132309 1328.010742 2.2932 0.01570 0.00
75 h3 H >CH- 1.1870 5.621005 503.116272 2.1150 0.01570 0.00
76 h4 H >CH- 1.4090 15.023365 3761.691650 2.5106 0.01500 0.00
77 h5 H >CH- 1.3590 12.095333 2438.284424 2.4215 0.01500 0.00
78 ha H =CH- 1.4590 18.519659 5716.296387 2.5996 0.01500 0.00
79 hc H >CH- 1.4870 21.725780 7516.075684 2.6495 0.01570 0.00
80 hn H >NH 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
81 ho H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
82 hp H 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
83 hs H -SH 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
84 hw H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
85 hx H >CH- 1.1000 3.560129 201.823517 1.9600 0.01570 0.00
86 f F -CF 1.7500 224.268372 206132.375000 3.1181 0.06100 0.00
87 cl Mg -Cl 1.9480 1853.486572 3240955.750000 3.4709 0.26500 0.00
88 br Br -Br 2.0200 3652.308105 7940092.000000 3.5992 0.42000 0.00
89 i I -I 2.1500 6321.364746 19979824.000000 3.8309 0.50000 0.00
90 n N =NH 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
91 n1 N -=N 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
92 n2 N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
93 n3 N >N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
94 n4 N >N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
95 na N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
96 nb N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
97 nc N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
98 nd N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
99 ne N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
100 nf N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
101 nh N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
102 no N 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
103 o C =N- 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
104 oh C -OH 1.7210 699.746643 581802.937500 3.0665 0.21040 0.00
105 os C -O- 1.6837 495.732117 361397.562500 3.0000 0.17000 0.00
106 ow C -OH 1.7683 594.825134 581935.687500 3.1508 0.15200 0.00
107 p2 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
108 p3 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
109 p4 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
110 p5 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
111 pb P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
112 px P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
113 py P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
114 s S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
115 s2 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
116 s4 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
117 s6 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
118 sh S -SH 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
119 ss S -S- 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
120 sx S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
121 sy S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
122 C0 Ca Ca2+ 1.7131 27369.421875 22136640.000000 3.0524 8.45979 0.00
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49855298E+04 -.13355628E+03 -.47117495E+04 -.11085440E+03 -.29369463E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: -.11085440E+03 0.10864387E+01 -.30455901E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.18515329E+03 0.15749182E+03 0.27661467E+02
Solute-solvent energy terms: 0.38106E+02 (1/r**12) -0.36115E+02 (1/r**6) -0.13555E+03 (1/r) Solvent energy/molec= -9.715 kcal/mol
Coupling parameter= 0.123867
Full self test passed (is= 486 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 20000 E=-.5008275E+04 <E>= -5011.34 Emn= -5048.9 ( 19K) Emx= -4967.4 ( 13K) Us= -131.39 a=0.80 m= 5 CPL A
Nmc= 20000 cplpar(o,n)= 0.1342 0.1342 cplmin= 0.0332 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 40000 E=-.5020608E+04 <E>= -5007.12 Emn= -5048.9 ( 19K) Emx= -4950.8 ( 31K) Us= -124.08 a=0.80 m= 5 CPL A
Nmc= 40000 cplpar(o,n)= 0.1454 0.1454 cplmin= 0.0332 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 60000 E=-.4979886E+04 <E>= -5000.23 Emn= -5048.9 ( 19K) Emx= -4937.9 ( 58K) Us= -123.85 a=0.81 m= 5 CPL A
Nmc= 60000 cplpar(o,n)= 0.1717 0.1717 cplmin= 0.0332 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 80000 E=-.5003086E+04 <E>= -4994.66 Emn= -5048.9 ( 19K) Emx= -4919.2 ( 62K) Us= -122.22 a=0.81 m= 5 CPL R
Nmc= 80000 cplpar(o,n)= 0.0929 0.1128 cplmin= 0.0276 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 100000 E=-.5002841E+04 <E>= -4995.60 Emn= -5048.9 ( 19K) Emx= -4919.2 ( 62K) Us= -120.36 a=0.79 m= 5 CPL R
Nmc= 100000 cplpar(o,n)= 0.0684 0.0913 cplmin= 0.0076 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 120000 E=-.4971466E+04 <E>= -4993.75 Emn= -5048.9 ( 19K) Emx= -4919.2 ( 62K) Us= -118.63 a=0.78 m= 5 CPL A
Nmc= 120000 cplpar(o,n)= 0.0644 0.0644 cplmin= 0.0069 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 140000 E=-.4927413E+04 <E>= -4986.77 Emn= -5048.9 ( 19K) Emx= -4894.8 ( 129K) Us= -119.56 a=0.78 m= 5 CPL A
Nmc= 140000 cplpar(o,n)= 0.2119 0.2119 cplmin= 0.0069 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 160000 E=-.4961721E+04 <E>= -4981.84 Emn= -5048.9 ( 19K) Emx= -4894.8 ( 129K) Us= -120.71 a=0.78 m= 5 CPL A
Nmc= 160000 cplpar(o,n)= 0.0770 0.0770 cplmin= 0.0069 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 180000 E=-.4921847E+04 <E>= -4977.18 Emn= -5048.9 ( 19K) Emx= -4884.3 ( 163K) Us= -119.89 a=0.78 m= 5 CPL A
Nmc= 180000 cplpar(o,n)= 0.0975 0.0975 cplmin= 0.0069 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
N= 200000 E=-.4942030E+04 <E>= -4975.10 Emn= -5048.9 ( 19K) Emx= -4884.3 ( 163K) Us= -118.85 a=0.78 m= 5 CPL R
Nmc= 200000 cplpar(o,n)= 0.0505 0.0704 cplmin= 0.0069 cplmax= 0.2742 Uwt(o,n)= 0.100E+01 0.100E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 200000 ................................
Smallest and largest coupling parameter sampled in iteration 1 = 0.0069 0.2742 Number of sweeps= 4
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.1491E-03 0.4076E-02 0.3231E-01 0.1062E+00 0.1683E+00 0.1683E+00 0.1471E+00 0.1341E+00 0.9757E-01 0.5572E-01
CPL: [ 0.20, 0.28] W: 0.3295E-01 0.2421E-01 0.1670E-01 0.7934E-02 0.4218E-02
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.10E+01
Best sampled grid: freq( 0.08)= 0.169350
Worst sampled grid: freq( 0.00)= 0.000150 ratio= 0.113E+04 2*SD= 0.06570 Number of runs around the median= 2
AUS weights at the interval limits: w( 0.00)= 0.67065E+04 w( 0.26)= 0.12604E+03, current w( 0.050)= 0.92156E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.14911E-03 p( 0.26)= 0.79340E-02
................................ End adaptive umbrella sampling weight update at Nmc= 200000 ................................
N= 220000 E=-.4965451E+04 <E>= -4974.97 Emn= -5048.9 ( 19K) Emx= -4884.3 ( 163K) Us= -118.77 a=0.78 m= 5 CPL A
Nmc= 220000 cplpar(o,n)= 0.1013 0.1013 cplmin= -0.0033 cplmax= 0.2056 Uwt(o,n)= 0.599E+01 0.599E+01
N= 240000 E=-.5043505E+04 <E>= -4975.18 Emn= -5053.1 ( 234K) Emx= -4884.3 ( 163K) Us= -118.67 a=0.78 m= 5 CPL A
Nmc= 240000 cplpar(o,n)= 0.0902 0.0902 cplmin= -0.0033 cplmax= 0.2207 Uwt(o,n)= 0.556E+01 0.556E+01
N= 260000 E=-.5007461E+04 <E>= -4975.73 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -118.55 a=0.78 m= 5 CPL R
Nmc= 260000 cplpar(o,n)= 0.0099 -0.0018 cplmin= -0.0037 cplmax= 0.2265 Uwt(o,n)= 0.130E+04 0.447E+04
N= 280000 E=-.4987605E+04 <E>= -4976.14 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -118.38 a=0.78 m= 5 CPL A
Nmc= 280000 cplpar(o,n)= 0.1449 0.1449 cplmin= -0.0039 cplmax= 0.2265 Uwt(o,n)= 0.806E+01 0.806E+01
N= 300000 E=-.4982945E+04 <E>= -4976.33 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -118.23 a=0.78 m= 5 CPL A
Nmc= 300000 cplpar(o,n)= 0.0482 0.0482 cplmin= -0.0039 cplmax= 0.2265 Uwt(o,n)= 0.102E+02 0.102E+02
N= 320000 E=-.5007786E+04 <E>= -4976.23 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -118.09 a=0.78 m= 5 CPL A
Nmc= 320000 cplpar(o,n)= 0.1184 0.1184 cplmin= -0.0039 cplmax= 0.2265 Uwt(o,n)= 0.673E+01 0.673E+01
N= 340000 E=-.4967578E+04 <E>= -4976.34 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -117.88 a=0.78 m= 5 CPL A
Nmc= 340000 cplpar(o,n)= 0.0694 0.0694 cplmin= -0.0039 cplmax= 0.2265 Uwt(o,n)= 0.557E+01 0.557E+01
N= 360000 E=-.4982267E+04 <E>= -4976.59 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -117.69 a=0.78 m= 5 CPL A
Nmc= 360000 cplpar(o,n)= 0.0407 0.0407 cplmin= -0.0039 cplmax= 0.2265 Uwt(o,n)= 0.145E+02 0.145E+02
N= 380000 E=-.5016497E+04 <E>= -4976.59 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -117.63 a=0.77 m= 5 CPL A
Nmc= 380000 cplpar(o,n)= 0.0425 0.0425 cplmin= -0.0050 cplmax= 0.2265 Uwt(o,n)= 0.133E+02 0.133E+02
N= 400000 E=-.4985438E+04 <E>= -4976.61 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -117.60 a=0.77 m= 5 CPL A
Nmc= 400000 cplpar(o,n)= 0.0719 0.0719 cplmin= -0.0089 cplmax= 0.2265 Uwt(o,n)= 0.548E+01 0.548E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 400000 ................................
Smallest and largest coupling parameter sampled in iteration 2 = -0.0089 0.2265 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.2926E-03 0.1051E-01 0.7562E-01 0.2021E+00 0.2530E+00 0.2242E+00 0.1355E+00 0.6530E-01 0.2500E-01 0.6938E-02
CPL: [ 0.20, 0.22] W: 0.1465E-02 0.1361E-03
Relative deviation square sum with initial guess= 0.80399E-01
Relative deviation square sum after minimizing= 0.79698E-01 with eps= 0.129E-04 using 8 function evaluations
Minimum reached in 2 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.24E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
+++++ Sampling extension is forced at higher end from cpl= 0.220
AUS weights at the interval limits: w( 0.00)= 0.34197E+04 w( 0.26)= 0.92552E+04, current w( 0.072)= 0.36620E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.29242E-03 p( 0.26)= 0.10465E-01
................................ End adaptive umbrella sampling weight update at Nmc= 400000 ................................
N= 420000 E=-.4956100E+04 <E>= -4976.50 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -117.45 a=0.76 m= 5 CPL A
Nmc= 420000 cplpar(o,n)= 0.0300 0.0300 cplmin= -0.0064 cplmax= 0.1092 Uwt(o,n)= 0.274E+02 0.274E+02
N= 440000 E=-.4976111E+04 <E>= -4976.69 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -117.26 a=0.76 m= 5 CPL A
Nmc= 440000 cplpar(o,n)= 0.0598 0.0598 cplmin= -0.0064 cplmax= 0.1097 Uwt(o,n)= 0.403E+01 0.403E+01
N= 460000 E=-.4989258E+04 <E>= -4976.50 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.92 a=0.76 m= 5 CPL A
Nmc= 460000 cplpar(o,n)= 0.1127 0.1127 cplmin= -0.0064 cplmax= 0.2368 Uwt(o,n)= 0.530E+01 0.530E+01
N= 480000 E=-.4958774E+04 <E>= -4976.93 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.72 a=0.76 m= 5 CPL A
Nmc= 480000 cplpar(o,n)= 0.1202 0.1202 cplmin= -0.0064 cplmax= 0.2368 Uwt(o,n)= 0.584E+01 0.584E+01
N= 500000 E=-.5041649E+04 <E>= -4976.91 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.65 a=0.76 m= 5 CPL A
Nmc= 500000 cplpar(o,n)= 0.0644 0.0644 cplmin= -0.0064 cplmax= 0.2368 Uwt(o,n)= 0.387E+01 0.387E+01
N= 520000 E=-.4994169E+04 <E>= -4977.11 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.52 a=0.76 m= 5 CPL A
Nmc= 520000 cplpar(o,n)= 0.1555 0.1555 cplmin= -0.0064 cplmax= 0.2368 Uwt(o,n)= 0.871E+01 0.871E+01
N= 540000 E=-.5043764E+04 <E>= -4977.29 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.45 a=0.76 m= 5 CPL R
Nmc= 540000 cplpar(o,n)= 0.2591 0.2459 cplmin= -0.0064 cplmax= 0.2808 Uwt(o,n)= 0.817E+04 0.126E+04
N= 560000 E=-.5049805E+04 <E>= -4977.29 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.45 a=0.74 m= 5 CPL R
Nmc= 560000 cplpar(o,n)= 0.2298 0.2165 cplmin= -0.0064 cplmax= 0.2850 Uwt(o,n)= 0.129E+03 0.308E+02
N= 580000 E=-.5030787E+04 <E>= -4977.30 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.45 a=0.73 m= 5 CPL R
Nmc= 580000 cplpar(o,n)= 0.2547 0.2768 cplmin= -0.0064 cplmax= 0.2850 Uwt(o,n)= 0.435E+04 0.191E+03
N= 600000 E=-.5014150E+04 <E>= -4977.30 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.45 a=0.72 m= 5 CPL R
Nmc= 600000 cplpar(o,n)= 0.2585 0.2632 cplmin= -0.0064 cplmax= 0.2899 Uwt(o,n)= 0.753E+04 0.444E+04
................................ Start adaptive umbrella sampling weight update at Nmc= 600000 ................................
Smallest and largest coupling parameter sampled in iteration 3 = -0.0064 0.2899 Number of sweeps= 5
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.3761E-03 0.1109E-01 0.7406E-01 0.1794E+00 0.2361E+00 0.2180E+00 0.1616E+00 0.7947E-01 0.2704E-01 0.7676E-02
CPL: [ 0.20, 0.28] W: 0.2166E-02 0.1076E-02 0.5779E-03 0.6518E-03 0.7259E-03
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.67583E+00
Relative deviation square sum after minimizing= 0.52941E+00 with eps= 0.108E-03 using 10 function evaluations
Minimum reached in 4 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.19E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
AUS weights at the interval limits: w( 0.00)= 0.21618E+04 w( 0.26)= 0.17256E+04, current w( 0.259)= 0.15619E+04
Sampling probabilities at the interval limits= p( 0.00)= 0.46257E-03 p( 0.26)= 0.11279E-02
................................ End adaptive umbrella sampling weight update at Nmc= 600000 ................................
N= 620000 E=-.4980549E+04 <E>= -4977.31 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.45 a=0.71 m= 5 CPL R
Nmc= 620000 cplpar(o,n)= 0.2637 0.2884 cplmin= 0.1550 cplmax= 0.2834 Uwt(o,n)= 0.732E+03 0.248E+01
N= 640000 E=-.5015230E+04 <E>= -4977.34 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.47 a=0.71 m= 5 CPL R
Nmc= 640000 cplpar(o,n)= 0.2547 0.2370 cplmin= 0.1444 cplmax= 0.3005 Uwt(o,n)= 0.120E+04 0.326E+03
N= 660000 E=-.4970863E+04 <E>= -4977.36 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.47 a=0.70 m= 5 CPL A
Nmc= 660000 cplpar(o,n)= 0.2626 0.2626 cplmin= 0.0845 cplmax= 0.3005 Uwt(o,n)= 0.950E+03 0.950E+03
N= 680000 E=-.5010202E+04 <E>= -4977.37 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.47 a=0.70 m= 5 CPL R
Nmc= 680000 cplpar(o,n)= 0.2563 0.2378 cplmin= 0.0845 cplmax= 0.3005 Uwt(o,n)= 0.134E+04 0.353E+03
N= 700000 E=-.4968660E+04 <E>= -4977.36 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.48 a=0.70 m= 5 CPL R
Nmc= 700000 cplpar(o,n)= 0.2584 0.2623 cplmin= 0.0845 cplmax= 0.3005 Uwt(o,n)= 0.154E+04 0.103E+04
N= 720000 E=-.4974219E+04 <E>= -4977.34 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.48 a=0.69 m= 5 CPL R
Nmc= 720000 cplpar(o,n)= 0.2545 0.2302 cplmin= 0.0744 cplmax= 0.3005 Uwt(o,n)= 0.118E+04 0.167E+03
N= 740000 E=-.4959912E+04 <E>= -4977.34 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.48 a=0.69 m= 5 CPL R
Nmc= 740000 cplpar(o,n)= 0.2526 0.2495 cplmin= 0.0744 cplmax= 0.3005 Uwt(o,n)= 0.104E+04 0.841E+03
N= 760000 E=-.4982850E+04 <E>= -4977.35 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.49 a=0.69 m= 5 CPL R
Nmc= 760000 cplpar(o,n)= 0.2391 0.2267 cplmin= 0.0744 cplmax= 0.3005 Uwt(o,n)= 0.402E+03 0.118E+03
N= 780000 E=-.4989722E+04 <E>= -4977.36 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.50 a=0.68 m= 5 CPL A
Nmc= 780000 cplpar(o,n)= 0.2610 0.2610 cplmin= 0.0744 cplmax= 0.3005 Uwt(o,n)= 0.138E+04 0.138E+04
N= 800000 E=-.5002208E+04 <E>= -4977.36 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.50 a=0.68 m= 5 CPL R
Nmc= 800000 cplpar(o,n)= 0.2370 0.2208 cplmin= 0.0744 cplmax= 0.3005 Uwt(o,n)= 0.328E+03 0.656E+02
................................ Start adaptive umbrella sampling weight update at Nmc= 800000 ................................
Smallest and largest coupling parameter sampled in iteration 4 = 0.0744 0.3005 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.08, 0.26] W: 0.1324E-01 0.2372E-01 0.4349E-01 0.8334E-01 0.1126E+00 0.1295E+00 0.1335E+00 0.1134E+00 0.9176E-01 0.7836E-01
CPL: [ 0.28, 0.30] W: 0.7202E-01 0.1051E+00
Relative deviation square sum with initial guess= 0.72390E+00
Relative deviation square sum after minimizing= 0.62514E+00 with eps= 0.116E-03 using 76 function evaluations
Minimum reached in 13 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.24E+01
+++++ Sampling extension is forced at lower end from cpl= 0.080
Best sampled grid: freq( 0.26)= 0.206075
Worst sampled grid: freq( 0.20)= 0.021550 ratio= 0.956E+01 2*SD= 0.02166 Number of runs around the median= 4
AUS weights at the interval limits: w( 0.00)= 0.92526E+05 w( 0.26)= 0.31316E+02, current w( 0.237)= 0.17740E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.20717E-02 p( 0.26)= 0.52618E-01
................................ End adaptive umbrella sampling weight update at Nmc= 800000 ................................
N= 820000 E=-.4993788E+04 <E>= -4977.49 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.61 a=0.68 m= 5 CPL A
Nmc= 820000 cplpar(o,n)= 0.2639 0.2639 cplmin= 0.1551 cplmax= 0.2775 Uwt(o,n)= 0.128E+02 0.128E+02
N= 840000 E=-.5032439E+04 <E>= -4978.15 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.86 a=0.68 m= 5 CPL A
Nmc= 840000 cplpar(o,n)= 0.2456 0.2456 cplmin= 0.1551 cplmax= 0.2899 Uwt(o,n)= 0.228E+02 0.228E+02
N= 860000 E=-.5017490E+04 <E>= -4978.59 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.96 a=0.68 m= 5 CPL A
Nmc= 860000 cplpar(o,n)= 0.1112 0.1112 cplmin= -0.0052 cplmax= 0.2899 Uwt(o,n)= 0.872E+00 0.872E+00
N= 880000 E=-.5014549E+04 <E>= -4979.07 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.96 a=0.68 m= 5 CPL A
Nmc= 880000 cplpar(o,n)= 0.0360 0.0360 cplmin= -0.0052 cplmax= 0.2899 Uwt(o,n)= 0.297E+03 0.297E+03
N= 900000 E=-.5019593E+04 <E>= -4979.08 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.95 a=0.68 m= 5 CPL R
Nmc= 900000 cplpar(o,n)= 0.0089 0.0198 cplmin= -0.0054 cplmax= 0.2899 Uwt(o,n)= 0.196E+05 0.296E+04
N= 920000 E=-.5055544E+04 <E>= -4979.10 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.95 a=0.68 m= 5 CPL A
Nmc= 920000 cplpar(o,n)= 0.0258 0.0258 cplmin= -0.0078 cplmax= 0.2899 Uwt(o,n)= 0.126E+04 0.126E+04
N= 940000 E=-.5035472E+04 <E>= -4979.14 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.97 a=0.68 m= 5 CPL A
Nmc= 940000 cplpar(o,n)= 0.0200 0.0200 cplmin= -0.0078 cplmax= 0.2899 Uwt(o,n)= 0.286E+04 0.286E+04
N= 960000 E=-.5019735E+04 <E>= -4979.16 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.96 a=0.68 m= 5 CPL R
Nmc= 960000 cplpar(o,n)= 0.0306 0.0349 cplmin= -0.0078 cplmax= 0.2899 Uwt(o,n)= 0.638E+03 0.344E+03
N= 980000 E=-.5002224E+04 <E>= -4979.21 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.96 a=0.68 m= 5 CPL R
Nmc= 980000 cplpar(o,n)= 0.0022 -0.0113 cplmin= -0.0078 cplmax= 0.2899 Uwt(o,n)= 0.634E+05 0.688E+04
N=1000000 E=-.5035450E+04 <E>= -4979.21 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.95 a=0.68 m= 5 CPL A
Nmc= 1000000 cplpar(o,n)= 0.0411 0.0411 cplmin= -0.0084 cplmax= 0.2899 Uwt(o,n)= 0.145E+03 0.145E+03
................................ Start adaptive umbrella sampling weight update at Nmc= 1000000 ................................
Smallest and largest coupling parameter sampled in iteration 5 = -0.0084 0.2899 Number of sweeps= 1
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.6705E-04 0.2507E-02 0.1887E-01 0.5250E-01 0.6827E-01 0.1475E+00 0.1517E+00 0.1008E+00 0.7134E-01 0.5248E-01
CPL: [ 0.20, 0.28] W: 0.4686E-01 0.4693E-01 0.6189E-01 0.7057E-01 0.1077E+00
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.13315E+01
Relative deviation square sum after minimizing= 0.88319E+00 with eps= 0.213E-03 using 33 function evaluations
Minimum reached in 11 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.19E+01
Best sampled grid: freq( 0.26)= 0.183730
Worst sampled grid: freq( 0.20)= 0.021110 ratio= 0.870E+01 2*SD= 0.03208 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.12801E+05 w( 0.26)= 0.22091E+02, current w( 0.041)= 0.24266E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.15204E-03 p( 0.26)= 0.65837E-01
................................ End adaptive umbrella sampling weight update at Nmc= 1000000 ................................
N=1020000 E=-.5023220E+04 <E>= -4979.32 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.93 a=0.68 m= 5 CPL A
Nmc= 1020000 cplpar(o,n)= 0.0480 0.0480 cplmin= -0.0059 cplmax= 0.1014 Uwt(o,n)= 0.189E+02 0.189E+02
N=1040000 E=-.5015458E+04 <E>= -4979.39 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.91 a=0.68 m= 5 CPL A
Nmc= 1040000 cplpar(o,n)= 0.0051 0.0051 cplmin= -0.0060 cplmax= 0.1052 Uwt(o,n)= 0.522E+04 0.522E+04
N=1060000 E=-.5006356E+04 <E>= -4979.49 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.90 a=0.68 m= 5 CPL A
Nmc= 1060000 cplpar(o,n)= 0.0337 0.0337 cplmin= -0.0060 cplmax= 0.1198 Uwt(o,n)= 0.586E+02 0.586E+02
N=1080000 E=-.5017227E+04 <E>= -4979.80 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.93 a=0.68 m= 5 CPL A
Nmc= 1080000 cplpar(o,n)= 0.1152 0.1152 cplmin= -0.0060 cplmax= 0.1604 Uwt(o,n)= 0.819E+01 0.819E+01
N=1100000 E=-.5052305E+04 <E>= -4980.17 Emn= -5081.9 ( 247K) Emx= -4884.3 ( 163K) Us= -116.98 a=0.68 m= 5 CPL A
Nmc= 1100000 cplpar(o,n)= 0.1012 0.1012 cplmin= -0.0060 cplmax= 0.1705 Uwt(o,n)= 0.696E+01 0.696E+01
N=1120000 E=-.5019153E+04 <E>= -4980.54 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.95 a=0.68 m= 5 CPL R
Nmc= 1120000 cplpar(o,n)= 0.0460 0.0649 cplmin= -0.0060 cplmax= 0.1848 Uwt(o,n)= 0.203E+02 0.100E+02
N=1140000 E=-.4972744E+04 <E>= -4980.61 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.93 a=0.68 m= 5 CPL R
Nmc= 1140000 cplpar(o,n)= 0.0638 0.0827 cplmin= -0.0081 cplmax= 0.1848 Uwt(o,n)= 0.105E+02 0.561E+01
N=1160000 E=-.4967816E+04 <E>= -4980.63 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.91 a=0.68 m= 5 CPL A
Nmc= 1160000 cplpar(o,n)= 0.0647 0.0647 cplmin= -0.0081 cplmax= 0.1848 Uwt(o,n)= 0.102E+02 0.102E+02
N=1180000 E=-.5006397E+04 <E>= -4980.78 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.92 a=0.68 m= 5 CPL A
Nmc= 1180000 cplpar(o,n)= 0.0842 0.0842 cplmin= -0.0081 cplmax= 0.1848 Uwt(o,n)= 0.572E+01 0.572E+01
N=1200000 E=-.4981403E+04 <E>= -4980.83 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.92 a=0.69 m= 5 CPL A
Nmc= 1200000 cplpar(o,n)= 0.1181 0.1181 cplmin= -0.0081 cplmax= 0.1848 Uwt(o,n)= 0.847E+01 0.847E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 1200000 ................................
Smallest and largest coupling parameter sampled in iteration 6 = -0.0081 0.1848 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.4172E-03 0.1428E-01 0.1067E+00 0.2618E+00 0.2864E+00 0.1796E+00 0.1002E+00 0.3838E-01 0.1070E-01 0.1550E-02
Relative deviation square sum with initial guess= 0.10076E+01
Relative deviation square sum after minimizing= 0.97638E+00 with eps= 0.161E-03 using 52 function evaluations
Minimum reached in 14 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.35E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
+++++ Sampling extension is forced at higher end from cpl= 0.180
Best sampled grid: freq( 0.26)= 0.153108
Worst sampled grid: freq( 0.20)= 0.017592 ratio= 0.870E+01 2*SD= 0.03556 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.44057E+04 w( 0.26)= 0.53924E+06, current w( 0.118)= 0.40418E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.37401E-03 p( 0.26)= 0.15025E+00
................................ End adaptive umbrella sampling weight update at Nmc= 1200000 ................................
N=1220000 E=-.4961177E+04 <E>= -4980.86 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.81 a=0.69 m= 5 CPL R
Nmc= 1220000 cplpar(o,n)= 0.0107 -0.0125 cplmin= -0.0057 cplmax= 0.1662 Uwt(o,n)= 0.660E+03 0.246E+03
N=1240000 E=-.5001112E+04 <E>= -4980.95 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.78 a=0.69 m= 5 CPL R
Nmc= 1240000 cplpar(o,n)= 0.0142 0.0010 cplmin= -0.0057 cplmax= 0.1662 Uwt(o,n)= 0.360E+03 0.368E+04
N=1260000 E=-.4991974E+04 <E>= -4981.16 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.70 a=0.69 m= 5 CPL A
Nmc= 1260000 cplpar(o,n)= 0.0259 0.0259 cplmin= -0.0127 cplmax= 0.1662 Uwt(o,n)= 0.576E+02 0.576E+02
N=1280000 E=-.4985683E+04 <E>= -4981.40 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.62 a=0.69 m= 5 CPL A
Nmc= 1280000 cplpar(o,n)= 0.1336 0.1336 cplmin= -0.0133 cplmax= 0.1662 Uwt(o,n)= 0.491E+01 0.491E+01
N=1300000 E=-.4990785E+04 <E>= -4981.57 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.54 a=0.69 m= 5 CPL R
Nmc= 1300000 cplpar(o,n)= 0.0123 -0.0113 cplmin= -0.0133 cplmax= 0.1662 Uwt(o,n)= 0.499E+03 0.329E+03
N=1320000 E=-.5020256E+04 <E>= -4981.73 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.48 a=0.69 m= 5 CPL A
Nmc= 1320000 cplpar(o,n)= 0.0148 0.0148 cplmin= -0.0133 cplmax= 0.1662 Uwt(o,n)= 0.322E+03 0.322E+03
N=1340000 E=-.5008767E+04 <E>= -4981.98 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.43 a=0.69 m= 5 CPL A
Nmc= 1340000 cplpar(o,n)= 0.0221 0.0221 cplmin= -0.0133 cplmax= 0.1875 Uwt(o,n)= 0.961E+02 0.961E+02
N=1360000 E=-.4992286E+04 <E>= -4982.00 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.38 a=0.69 m= 5 CPL A
Nmc= 1360000 cplpar(o,n)= -0.0004 -0.0004 cplmin= -0.0133 cplmax= 0.1875 Uwt(o,n)= 0.402E+04 0.402E+04
N=1380000 E=-.5014078E+04 <E>= -4982.07 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.33 a=0.69 m= 5 CPL A
Nmc= 1380000 cplpar(o,n)= 0.0921 0.0921 cplmin= -0.0133 cplmax= 0.1875 Uwt(o,n)= 0.292E+01 0.292E+01
N=1400000 E=-.4995048E+04 <E>= -4982.13 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.25 a=0.69 m= 5 CPL A
Nmc= 1400000 cplpar(o,n)= 0.0575 0.0575 cplmin= -0.0133 cplmax= 0.1875 Uwt(o,n)= 0.492E+01 0.492E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 1400000 ................................
Smallest and largest coupling parameter sampled in iteration 7 = -0.0133 0.1875 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [-0.02, 0.16] W: 0.5397E-05 0.9971E-03 0.2808E-01 0.1532E+00 0.3167E+00 0.2773E+00 0.1464E+00 0.5403E-01 0.1675E-01 0.6513E-02
CPL: [ 0.18, 0.18] W: 0.9538E-04
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.15507E+01
Relative deviation square sum after minimizing= 0.11174E+01 with eps= 0.248E-03 using 115 function evaluations
Minimum reached in 38 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.86E+01
+++++ Sampling extension is forced at higher end from cpl= 0.180
AUS weights at the interval limits: w( 0.00)= 0.29185E+04 w( 0.26)= 0.48000E+06, current w( 0.058)= 0.41228E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.49833E-03 p( 0.26)= 0.17047E+00
................................ End adaptive umbrella sampling weight update at Nmc= 1400000 ................................
N=1420000 E=-.5002614E+04 <E>= -4982.32 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.18 a=0.69 m= 5 CPL A
Nmc= 1420000 cplpar(o,n)= 0.0482 0.0482 cplmin= -0.0053 cplmax= 0.1227 Uwt(o,n)= 0.542E+01 0.542E+01
N=1440000 E=-.4972351E+04 <E>= -4982.45 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.15 a=0.69 m= 5 CPL R
Nmc= 1440000 cplpar(o,n)= -0.0062 -0.0214 cplmin= -0.0087 cplmax= 0.1344 Uwt(o,n)= 0.699E+03 0.210E+02
N=1460000 E=-.4976805E+04 <E>= -4982.48 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.12 a=0.69 m= 5 CPL R
Nmc= 1460000 cplpar(o,n)= 0.0379 0.0452 cplmin= -0.0107 cplmax= 0.1344 Uwt(o,n)= 0.813E+01 0.591E+01
N=1480000 E=-.4972519E+04 <E>= -4982.51 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.09 a=0.69 m= 5 CPL R
Nmc= 1480000 cplpar(o,n)= 0.0233 0.0460 cplmin= -0.0107 cplmax= 0.1344 Uwt(o,n)= 0.266E+02 0.577E+01
N=1500000 E=-.5033934E+04 <E>= -4982.84 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -116.04 a=0.69 m= 5 CPL A
Nmc= 1500000 cplpar(o,n)= 0.0287 0.0287 cplmin= -0.0107 cplmax= 0.1537 Uwt(o,n)= 0.172E+02 0.172E+02
N=1520000 E=-.5018847E+04 <E>= -4982.92 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.99 a=0.69 m= 5 CPL R
Nmc= 1520000 cplpar(o,n)= 0.0106 0.0195 cplmin= -0.0107 cplmax= 0.1537 Uwt(o,n)= 0.277E+03 0.392E+02
N=1540000 E=-.5004038E+04 <E>= -4983.07 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.92 a=0.68 m= 5 CPL A
Nmc= 1540000 cplpar(o,n)= 0.0071 0.0071 cplmin= -0.0107 cplmax= 0.1537 Uwt(o,n)= 0.601E+03 0.601E+03
N=1560000 E=-.5029552E+04 <E>= -4983.25 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.81 a=0.68 m= 5 CPL A
Nmc= 1560000 cplpar(o,n)= 0.0232 0.0232 cplmin= -0.0107 cplmax= 0.1537 Uwt(o,n)= 0.269E+02 0.269E+02
N=1580000 E=-.5014214E+04 <E>= -4983.45 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.60 a=0.69 m= 5 CPL A
Nmc= 1580000 cplpar(o,n)= 0.0287 0.0287 cplmin= -0.0107 cplmax= 0.1537 Uwt(o,n)= 0.172E+02 0.172E+02
N=1600000 E=-.5022050E+04 <E>= -4983.47 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.53 a=0.68 m= 5 CPL R
Nmc= 1600000 cplpar(o,n)= 0.0649 0.0817 cplmin= -0.0172 cplmax= 0.1537 Uwt(o,n)= 0.343E+01 0.246E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 1600000 ................................
Smallest and largest coupling parameter sampled in iteration 8 = -0.0172 0.1537 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [-0.02, 0.16] W: 0.1982E-04 0.3712E-02 0.7383E-01 0.2633E+00 0.3490E+00 0.2117E+00 0.7809E-01 0.1607E-01 0.4023E-02 0.1868E-03
Relative deviation square sum with initial guess= 0.23353E+01
Relative deviation square sum after minimizing= 0.13549E+01 with eps= 0.374E-03 using 168 function evaluations
Minimum reached in 35 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.21E+02
+++++ Sampling extension is forced at higher end from cpl= 0.160
AUS weights at the interval limits: w( 0.00)= 0.47350E+03 w( 0.26)= 0.19243E+07, current w( 0.065)= 0.79621E+00
Sampling probabilities at the interval limits= p( 0.00)= 0.27970E-02 p( 0.26)= 0.74879E+00
................................ End adaptive umbrella sampling weight update at Nmc= 1600000 ................................
N=1620000 E=-.5015061E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.68 m= 5 CPL A
Nmc= 1620000 cplpar(o,n)= 0.2515 0.2515 cplmin= -0.0048 cplmax= 0.2729 Uwt(o,n)= 0.574E+06 0.574E+06
N=1640000 E=-.5018218E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.68 m= 5 CPL A
Nmc= 1640000 cplpar(o,n)= 0.2555 0.2555 cplmin= -0.0048 cplmax= 0.2771 Uwt(o,n)= 0.102E+07 0.102E+07
N=1660000 E=-.4952184E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.68 m= 5 CPL A
Nmc= 1660000 cplpar(o,n)= 0.2405 0.2405 cplmin= -0.0048 cplmax= 0.2794 Uwt(o,n)= 0.122E+06 0.122E+06
N=1680000 E=-.4975102E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.68 m= 5 CPL A
Nmc= 1680000 cplpar(o,n)= 0.2379 0.2379 cplmin= -0.0048 cplmax= 0.2794 Uwt(o,n)= 0.837E+05 0.837E+05
N=1700000 E=-.4989691E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.67 m= 5 CPL R
Nmc= 1700000 cplpar(o,n)= 0.2427 0.2370 cplmin= -0.0048 cplmax= 0.2794 Uwt(o,n)= 0.165E+06 0.745E+05
N=1720000 E=-.5005246E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.67 m= 5 CPL A
Nmc= 1720000 cplpar(o,n)= 0.2428 0.2428 cplmin= -0.0048 cplmax= 0.2798 Uwt(o,n)= 0.168E+06 0.168E+06
N=1740000 E=-.5022350E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.67 m= 5 CPL A
Nmc= 1740000 cplpar(o,n)= 0.2679 0.2679 cplmin= -0.0048 cplmax= 0.2957 Uwt(o,n)= 0.311E+06 0.311E+06
N=1760000 E=-.5038180E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.67 m= 5 CPL R
Nmc= 1760000 cplpar(o,n)= 0.2671 0.2712 cplmin= -0.0048 cplmax= 0.2957 Uwt(o,n)= 0.376E+06 0.145E+06
N=1780000 E=-.4966362E+04 <E>= -4984.26 Emn= -5093.7 (1107K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.66 m= 5 CPL R
Nmc= 1780000 cplpar(o,n)= 0.2538 0.2725 cplmin= -0.0048 cplmax= 0.2957 Uwt(o,n)= 0.802E+06 0.107E+06
N=1800000 E=-.5045831E+04 <E>= -4984.26 Emn= -5095.3 (1795K) Emx= -4884.3 ( 163K) Us= -115.30 a=0.66 m= 5 CPL A
Nmc= 1800000 cplpar(o,n)= 0.2524 0.2524 cplmin= -0.0048 cplmax= 0.2957 Uwt(o,n)= 0.654E+06 0.654E+06
................................ Start adaptive umbrella sampling weight update at Nmc= 1800000 ................................
Smallest and largest coupling parameter sampled in iteration 9 = -0.0048 0.2957 Number of sweeps= 1
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.1153E-02 0.4461E-01 0.2307E+00 0.3732E+00 0.1492E+00 0.4931E-01 0.8091E-01 0.4166E-01 0.2539E-01 0.2858E-02
CPL: [ 0.20, 0.30] W: 0.8018E-03 0.1461E-03 0.5195E-04 0.2236E-04 0.1035E-04 0.4798E-05
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.48259E+01
Relative deviation square sum after minimizing= 0.39488E+01 with eps= 0.772E-03 using 138 function evaluations
Minimum reached in 30 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.98E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
Best sampled grid: freq( 0.26)= 0.176534
Worst sampled grid: freq( 0.20)= 0.012861 ratio= 0.137E+02 2*SD= 0.03410 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.12614E+04 w( 0.26)= 0.60547E+02, current w( 0.252)= 0.50421E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.97871E-03 p( 0.26)= 0.16126E+00
................................ End adaptive umbrella sampling weight update at Nmc= 1800000 ................................
N=1820000 E=-.4998137E+04 <E>= -4984.43 Emn= -5095.3 (1795K) Emx= -4884.3 ( 163K) Us= -115.37 a=0.66 m= 5 CPL A
Nmc= 1820000 cplpar(o,n)= 0.2422 0.2422 cplmin= 0.1565 cplmax= 0.2829 Uwt(o,n)= 0.394E+02 0.394E+02
N=1840000 E=-.5012130E+04 <E>= -4984.78 Emn= -5095.3 (1795K) Emx= -4884.3 ( 163K) Us= -115.44 a=0.66 m= 5 CPL A
Nmc= 1840000 cplpar(o,n)= 0.1748 0.1748 cplmin= 0.0387 cplmax= 0.2829 Uwt(o,n)= 0.607E+01 0.607E+01
N=1860000 E=-.5023053E+04 <E>= -4984.92 Emn= -5095.3 (1795K) Emx= -4884.3 ( 163K) Us= -115.56 a=0.66 m= 5 CPL A
Nmc= 1860000 cplpar(o,n)= 0.1627 0.1627 cplmin= 0.0387 cplmax= 0.2829 Uwt(o,n)= 0.420E+01 0.420E+01
N=1880000 E=-.5005483E+04 <E>= -4985.10 Emn= -5095.3 (1795K) Emx= -4884.3 ( 163K) Us= -115.73 a=0.66 m= 5 CPL A
Nmc= 1880000 cplpar(o,n)= 0.2473 0.2473 cplmin= 0.0387 cplmax= 0.2829 Uwt(o,n)= 0.447E+02 0.447E+02
N=1900000 E=-.5100630E+04 <E>= -4985.35 Emn= -5117.3 (1895K) Emx= -4884.3 ( 163K) Us= -115.86 a=0.66 m= 5 CPL A
Nmc= 1900000 cplpar(o,n)= 0.2533 0.2533 cplmin= 0.0387 cplmax= 0.2829 Uwt(o,n)= 0.515E+02 0.515E+02
N=1920000 E=-.5037583E+04 <E>= -4985.57 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -115.95 a=0.66 m= 5 CPL A
Nmc= 1920000 cplpar(o,n)= 0.2289 0.2289 cplmin= 0.0387 cplmax= 0.2829 Uwt(o,n)= 0.246E+02 0.246E+02
N=1940000 E=-.5039629E+04 <E>= -4985.73 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.03 a=0.66 m= 5 CPL A
Nmc= 1940000 cplpar(o,n)= 0.2622 0.2622 cplmin= 0.0387 cplmax= 0.2829 Uwt(o,n)= 0.362E+02 0.362E+02
N=1960000 E=-.5051395E+04 <E>= -4985.81 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.17 a=0.66 m= 5 CPL R
Nmc= 1960000 cplpar(o,n)= 0.2273 0.2234 cplmin= 0.0387 cplmax= 0.2866 Uwt(o,n)= 0.231E+02 0.199E+02
N=1980000 E=-.5048363E+04 <E>= -4985.89 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.26 a=0.66 m= 5 CPL R
Nmc= 1980000 cplpar(o,n)= 0.2518 0.2747 cplmin= 0.0387 cplmax= 0.2866 Uwt(o,n)= 0.497E+02 0.207E+01
N=2000000 E=-.5035541E+04 <E>= -4986.12 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.38 a=0.66 m= 5 CPL R
Nmc= 2000000 cplpar(o,n)= 0.2606 0.2784 cplmin= 0.0387 cplmax= 0.2874 Uwt(o,n)= 0.533E+02 0.877E+00
................................ Start adaptive umbrella sampling weight update at Nmc= 2000000 ................................
Smallest and largest coupling parameter sampled in iteration 10 = 0.0387 0.2874 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.04, 0.22] W: 0.1046E-02 0.5108E-02 0.6345E-02 0.3441E-01 0.5817E-01 0.1056E+00 0.1260E+00 0.1230E+00 0.1084E+00 0.9697E-01
CPL: [ 0.24, 0.28] W: 0.9907E-01 0.1125E+00 0.1234E+00
Relative deviation square sum with initial guess= 0.38352E+01
Relative deviation square sum after minimizing= 0.33413E+01 with eps= 0.614E-03 using 54 function evaluations
Minimum reached in 21 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.55E+01
+++++ Sampling extension is forced at lower end from cpl= 0.040
Best sampled grid: freq( 0.26)= 0.189101
Worst sampled grid: freq( 0.18)= 0.019415 ratio= 0.974E+01 2*SD= 0.02873 Number of runs around the median= 2
AUS weights at the interval limits: w( 0.00)= 0.17983E+05 w( 0.26)= 0.10535E+03, current w( 0.261)= 0.92756E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.24478E-03 p( 0.26)= 0.52429E-01
................................ End adaptive umbrella sampling weight update at Nmc= 2000000 ................................
N=2020000 E=-.4996167E+04 <E>= -4986.15 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.42 a=0.66 m= 5 CPL A
Nmc= 2020000 cplpar(o,n)= 0.2427 0.2427 cplmin= 0.1798 cplmax= 0.2850 Uwt(o,n)= 0.767E+02 0.767E+02
N=2040000 E=-.4984208E+04 <E>= -4986.16 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.47 a=0.66 m= 5 CPL A
Nmc= 2040000 cplpar(o,n)= 0.2125 0.2125 cplmin= 0.0772 cplmax= 0.2850 Uwt(o,n)= 0.423E+02 0.423E+02
N=2060000 E=-.5033357E+04 <E>= -4986.29 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.53 a=0.66 m= 5 CPL A
Nmc= 2060000 cplpar(o,n)= 0.1503 0.1503 cplmin= 0.0181 cplmax= 0.2850 Uwt(o,n)= 0.129E+02 0.129E+02
N=2080000 E=-.4983045E+04 <E>= -4986.38 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.59 a=0.67 m= 5 CPL A
Nmc= 2080000 cplpar(o,n)= 0.1242 0.1242 cplmin= 0.0101 cplmax= 0.2850 Uwt(o,n)= 0.108E+02 0.108E+02
N=2100000 E=-.4999281E+04 <E>= -4986.50 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.66 a=0.67 m= 5 CPL A
Nmc= 2100000 cplpar(o,n)= 0.1740 0.1740 cplmin= 0.0101 cplmax= 0.2850 Uwt(o,n)= 0.168E+02 0.168E+02
N=2120000 E=-.4977342E+04 <E>= -4986.58 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.71 a=0.67 m= 5 CPL A
Nmc= 2120000 cplpar(o,n)= 0.2146 0.2146 cplmin= 0.0101 cplmax= 0.2850 Uwt(o,n)= 0.419E+02 0.419E+02
N=2140000 E=-.5000754E+04 <E>= -4986.52 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.72 a=0.67 m= 5 CPL A
Nmc= 2140000 cplpar(o,n)= 0.0941 0.0941 cplmin= -0.0036 cplmax= 0.2850 Uwt(o,n)= 0.780E+01 0.780E+01
N=2160000 E=-.4948600E+04 <E>= -4986.51 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.70 a=0.67 m= 5 CPL A
Nmc= 2160000 cplpar(o,n)= 0.0111 0.0111 cplmin= -0.0076 cplmax= 0.2850 Uwt(o,n)= 0.178E+04 0.178E+04
N=2180000 E=-.4982768E+04 <E>= -4986.50 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.71 a=0.67 m= 5 CPL R
Nmc= 2180000 cplpar(o,n)= -0.0018 -0.0200 cplmin= -0.0076 cplmax= 0.2850 Uwt(o,n)= 0.118E+05 0.181E+03
N=2200000 E=-.4993004E+04 <E>= -4986.48 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.70 a=0.67 m= 5 CPL R
Nmc= 2200000 cplpar(o,n)= 0.0120 -0.0095 cplmin= -0.0118 cplmax= 0.2850 Uwt(o,n)= 0.150E+04 0.202E+04
................................ Start adaptive umbrella sampling weight update at Nmc= 2200000 ................................
Smallest and largest coupling parameter sampled in iteration 11 = -0.0118 0.2850 Number of sweeps= 3
Probability distribution in the latest iteration
CPL: [-0.02, 0.16] W: 0.8275E-06 0.3047E-03 0.8529E-02 0.5534E-01 0.1270E+00 0.1510E+00 0.1512E+00 0.1416E+00 0.1138E+00 0.7683E-01
CPL: [ 0.18, 0.28] W: 0.4536E-01 0.3746E-01 0.3091E-01 0.2499E-01 0.2046E-01 0.1516E-01
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.48874E+01
Relative deviation square sum after minimizing= 0.36042E+01 with eps= 0.782E-03 using 270 function evaluations
Minimum reached in 45 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.36E+01
Best sampled grid: freq( 0.26)= 0.178859
Worst sampled grid: freq( 0.18)= 0.021868 ratio= 0.818E+01 2*SD= 0.02763 Number of runs around the median= 2
AUS weights at the interval limits: w( 0.00)= 0.58529E+03 w( 0.26)= 0.10371E+02, current w( 0.012)= 0.52444E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.38946E-02 p( 0.26)= 0.34740E+00
................................ End adaptive umbrella sampling weight update at Nmc= 2200000 ................................
N=2220000 E=-.5025989E+04 <E>= -4986.42 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.63 a=0.67 m= 5 CPL R
Nmc= 2220000 cplpar(o,n)= 0.0050 -0.0069 cplmin= -0.0080 cplmax= 0.1016 Uwt(o,n)= 0.214E+03 0.118E+03
N=2240000 E=-.4969960E+04 <E>= -4986.85 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.39 a=0.67 m= 5 CPL A
Nmc= 2240000 cplpar(o,n)= 0.0145 0.0145 cplmin= -0.0080 cplmax= 0.1016 Uwt(o,n)= 0.315E+02 0.315E+02
N=2260000 E=-.4996698E+04 <E>= -4987.10 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.13 a=0.67 m= 5 CPL R
Nmc= 2260000 cplpar(o,n)= 0.0810 0.1050 cplmin= -0.0080 cplmax= 0.1033 Uwt(o,n)= 0.448E+00 0.560E+00
N=2280000 E=-.4941962E+04 <E>= -4986.81 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -115.68 a=0.67 m= 5 CPL A
Nmc= 2280000 cplpar(o,n)= 0.0922 0.0922 cplmin= -0.0080 cplmax= 0.1431 Uwt(o,n)= 0.497E+00 0.497E+00
N=2300000 E=-.5000079E+04 <E>= -4985.93 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -115.41 a=0.67 m= 5 CPL A
Nmc= 2300000 cplpar(o,n)= 0.0168 0.0168 cplmin= -0.0093 cplmax= 0.1431 Uwt(o,n)= 0.199E+02 0.199E+02
N=2320000 E=-.4952821E+04 <E>= -4984.56 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -115.50 a=0.67 m= 5 CPL A
Nmc= 2320000 cplpar(o,n)= 0.0829 0.0829 cplmin= -0.0093 cplmax= 0.1431 Uwt(o,n)= 0.456E+00 0.456E+00
N=2340000 E=-.4939855E+04 <E>= -4982.89 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.07 a=0.67 m= 5 CPL A
Nmc= 2340000 cplpar(o,n)= 0.0917 0.0917 cplmin= -0.0093 cplmax= 0.1807 Uwt(o,n)= 0.495E+00 0.495E+00
N=2360000 E=-.4980312E+04 <E>= -4981.74 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.29 a=0.67 m= 5 CPL R
Nmc= 2360000 cplpar(o,n)= 0.0253 0.0137 cplmin= -0.0093 cplmax= 0.1903 Uwt(o,n)= 0.562E+01 0.367E+02
N=2380000 E=-.4982239E+04 <E>= -4981.37 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -116.86 a=0.67 m= 5 CPL A
Nmc= 2380000 cplpar(o,n)= 0.0693 0.0693 cplmin= -0.0093 cplmax= 0.1903 Uwt(o,n)= 0.497E+00 0.497E+00
N=2400000 E=-.4990236E+04 <E>= -4983.09 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.17 a=0.67 m= 5 CPL R
Nmc= 2400000 cplpar(o,n)= 0.1315 0.1450 cplmin= -0.0093 cplmax= 0.1903 Uwt(o,n)= 0.747E+00 0.896E+00
................................ Start adaptive umbrella sampling weight update at Nmc= 2400000 ................................
Smallest and largest coupling parameter sampled in iteration 12 = -0.0093 0.1903 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.6732E-03 0.2072E-01 0.1323E+00 0.3029E+00 0.3126E+00 0.1591E+00 0.5005E-01 0.1603E-01 0.4499E-02 0.1148E-02
CPL: [ 0.20, 0.20] W: 0.1462E-04
Relative deviation square sum with initial guess= 0.36997E+01
Relative deviation square sum after minimizing= 0.36966E+01 with eps= 0.592E-03 using 114 function evaluations
Minimum reached in 39 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.88E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
+++++ Sampling extension is forced at higher end from cpl= 0.200
Best sampled grid: freq( 0.26)= 0.163954
Worst sampled grid: freq( 0.18)= 0.020242 ratio= 0.810E+01 2*SD= 0.02684 Number of runs around the median= 2
AUS weights at the interval limits: w( 0.00)= 0.27635E+04 w( 0.26)= 0.11118E+06, current w( 0.132)= 0.46937E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.67130E-03 p( 0.26)= 0.53577E-01
................................ End adaptive umbrella sampling weight update at Nmc= 2400000 ................................
N=2420000 E=-.4968814E+04 <E>= -4983.15 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.24 a=0.68 m= 5 CPL A
Nmc= 2420000 cplpar(o,n)= 0.0440 0.0440 cplmin= -0.0023 cplmax= 0.1935 Uwt(o,n)= 0.467E+01 0.467E+01
N=2440000 E=-.4987705E+04 <E>= -4982.94 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.27 a=0.68 m= 5 CPL A
Nmc= 2440000 cplpar(o,n)= 0.0589 0.0589 cplmin= -0.0023 cplmax= 0.1935 Uwt(o,n)= 0.306E+01 0.306E+01
N=2460000 E=-.5001416E+04 <E>= -4982.87 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.30 a=0.68 m= 5 CPL R
Nmc= 2460000 cplpar(o,n)= 0.2595 0.2421 cplmin= -0.0023 cplmax= 0.2730 Uwt(o,n)= 0.103E+06 0.884E+04
N=2480000 E=-.5037260E+04 <E>= -4982.87 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.30 a=0.67 m= 5 CPL R
Nmc= 2480000 cplpar(o,n)= 0.2634 0.2774 cplmin= -0.0023 cplmax= 0.2809 Uwt(o,n)= 0.506E+05 0.202E+04
N=2500000 E=-.5003494E+04 <E>= -4982.87 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.30 a=0.67 m= 5 CPL A
Nmc= 2500000 cplpar(o,n)= 0.2501 0.2501 cplmin= -0.0023 cplmax= 0.2823 Uwt(o,n)= 0.273E+05 0.273E+05
ENERGY RESULTS:
Total energy average= -4982.87367 kcal/mol
Standard deviation = 30.42706 Range= 234.845 kcal/mol
Constant volume excess heat capacity= 10.80 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.22695E+00
Largest energy increase with an attempted move= 0.75734E+01 kcal/mol
Solute-solvent energy= -117.3028 SD= 11.3358 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -115.3026 SD= 11.50 kcal/mol Correlation coefficient= 0.98895
Solute solvent energy with inscribed sphere cutoff reweighted average= -122.1035 kcal/mol
Solute-solvent energy contributions: 0.33616E+02 (1/r**12) -0.32347E+02 (1/r**6) -0.11857E+03 (1/r) kcal/mol
Pressure= 0.262234E+03 atm Virial sum= 0.695755E+03 kcal/mol/A Solute virial sum= 0.107323E-09 kcal/mol/A
Virial sum components= 0.203677E+03 0.244057E+03 0.248021E+03
Solute virial sum components: 0.395814E-10 0.838588E-10 -0.161171E-10
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.00000E+00 3 0.00000E+00 4 0.00000E+00 5 -0.14033E+00 6 -0.26751E+00
FREE-ENERGY RESULTS:
cplpar=-0.020 <Etot>= -5004.419434 <Eslt-slv>= -94.593468 <Eslt(intra)>= -146.309 kcal/mol
cplpar= 0.000 <Etot>= -4999.079102 <Eslt-slv>= -99.154442 <Eslt(intra)>= -147.913 kcal/mol
cplpar= 0.020 <Etot>= -5000.086914 <Eslt-slv>= -102.317169 <Eslt(intra)>= -148.137 kcal/mol
cplpar= 0.040 <Etot>= -4999.295410 <Eslt-slv>= -105.407249 <Eslt(intra)>= -147.548 kcal/mol
cplpar= 0.060 <Etot>= -4994.394043 <Eslt-slv>= -108.986427 <Eslt(intra)>= -146.363 kcal/mol
cplpar= 0.080 <Etot>= -4988.942871 <Eslt-slv>= -111.806267 <Eslt(intra)>= -144.743 kcal/mol
cplpar= 0.100 <Etot>= -4987.961426 <Eslt-slv>= -114.457161 <Eslt(intra)>= -142.845 kcal/mol
cplpar= 0.120 <Etot>= -4988.475586 <Eslt-slv>= -117.971062 <Eslt(intra)>= -140.721 kcal/mol
cplpar= 0.140 <Etot>= -4987.234863 <Eslt-slv>= -122.320953 <Eslt(intra)>= -138.518 kcal/mol
cplpar= 0.160 <Etot>= -4987.397461 <Eslt-slv>= -126.442055 <Eslt(intra)>= -136.338 kcal/mol
cplpar= 0.180 <Etot>= -4996.479492 <Eslt-slv>= -131.191223 <Eslt(intra)>= -134.028 kcal/mol
cplpar= 0.200 <Etot>= -5007.255859 <Eslt-slv>= -136.293900 <Eslt(intra)>= -131.826 kcal/mol
cplpar= 0.220 <Etot>= -5010.677734 <Eslt-slv>= -138.086365 <Eslt(intra)>= -129.698 kcal/mol
cplpar= 0.240 <Etot>= -5010.429688 <Eslt-slv>= -138.718872 <Eslt(intra)>= -127.604 kcal/mol
cplpar= 0.260 <Etot>= -5010.409180 <Eslt-slv>= -140.844727 <Eslt(intra)>= -125.557 kcal/mol
cplpar= 0.280 <Etot>= -5016.254883 <Eslt-slv>= -143.715546 <Eslt(intra)>= -123.643 kcal/mol
cplpar= 0.300 <Etot>= -5019.752441 <Eslt-slv>= -147.440903 <Eslt(intra)>= -121.918 kcal/mol
SAMPLING-RELATED RESULTS:
Number of force-cuts applied= 0 accepted= 0
The number of neighbour-table updates= 37638
Coupling parameter change acceptance rate= 0.67289 Number of attempts= 250000
Maximum solvent acceptance rate= 0.811 at stepsize 0.02 max/2 at 0.36 max/3 at 0.48 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 14 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000041
Largest number of successive rejections= 12 (for solvent 357)
The smallest, largest and mean solvent acceptance rates= 0.42617 0.57556 0.49882
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.270085 A ; 10.45120 degrees
The total displacement of the solvent system= 90.042793 A
The average solvent displacement square= 16.682518 A**2
The average total solvent displacement= 3.721565 A SD= 1.682995 A
The minimum and maximum total solvent displacements= 0.320043 10.153056 A
Average translational correlation between successive solvent moves= -0.23280
The acceptance-rate * average displacement**2= 0.032748 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.138836 A
Number of crossing to neighboring cells in the current run:
0 4982 5308 9149 24 24 9296 24 32 8647
18 32 37 0 0 27 0 0 8597 21
30 28 0 0 35 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99999 0.99943 ( -57.30 57.26 deg)
Average solvent orientational correlation between start and end= 0.14770 +/- 0.56980 ( 8.46 deg)
Relative frequencies of coupling parameter move= 0.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2956E+03 0.8694E+02
Solute, solvent mass= 148.0312 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1571E+02 0.1552E+02 0.1573E+02
Solute, solvent moments of inertia= 0.1090E+07 0.1351E+07 0.1488E+07 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1027E+07 0.2481E+07 kcal/mol
The oldest position is 6863 configurations old for solvent 466 probability of getting stuck= 0.152E-01
N=2520000 E=-.5020659E+04 <E>= -4982.87 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.30 a=0.67 m= 5 CPL A
Nmc= 2520000 cplpar(o,n)= 0.2468 0.2468 cplmin= -0.0023 cplmax= 0.2846 Uwt(o,n)= 0.172E+05 0.172E+05
N=2540000 E=-.4993221E+04 <E>= -4982.88 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.31 a=0.67 m= 5 CPL R
Nmc= 2540000 cplpar(o,n)= 0.2562 0.2525 cplmin= -0.0023 cplmax= 0.2846 Uwt(o,n)= 0.647E+05 0.384E+05
N=2560000 E=-.5013732E+04 <E>= -4982.88 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.31 a=0.67 m= 5 CPL R
Nmc= 2560000 cplpar(o,n)= 0.2607 0.2518 cplmin= -0.0023 cplmax= 0.2846 Uwt(o,n)= 0.938E+05 0.348E+05
N=2580000 E=-.5054879E+04 <E>= -4982.88 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.31 a=0.67 m= 5 CPL A
Nmc= 2580000 cplpar(o,n)= 0.2621 0.2621 cplmin= -0.0023 cplmax= 0.2846 Uwt(o,n)= 0.684E+05 0.684E+05
N=2600000 E=-.5026016E+04 <E>= -4982.88 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.32 a=0.66 m= 5 CPL R
Nmc= 2600000 cplpar(o,n)= 0.2536 0.2666 cplmin= -0.0023 cplmax= 0.2846 Uwt(o,n)= 0.451E+05 0.244E+05
................................ Start adaptive umbrella sampling weight update at Nmc= 2600000 ................................
Smallest and largest coupling parameter sampled in iteration 13 = -0.0023 0.2846 Number of sweeps= 1
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.8575E-04 0.7077E-02 0.6875E-01 0.2084E+00 0.2646E+00 0.2086E+00 0.1207E+00 0.6596E-01 0.3325E-01 0.1560E-01
CPL: [ 0.20, 0.28] W: 0.5393E-02 0.1012E-02 0.3262E-03 0.1376E-03 0.4707E-04
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.73799E+01
Relative deviation square sum after minimizing= 0.58616E+01 with eps= 0.118E-02 using 362 function evaluations
Minimum reached in 63 iterations
Relative deviation square sum after minimizing= 0.58616E+01 with eps= 0.118E-03 using 25 function evaluations
Minimum reached in 12 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.51E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
Best sampled grid: freq( 0.26)= 0.189754
Worst sampled grid: freq( 0.18)= 0.019677 ratio= 0.964E+01 2*SD= 0.02413 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.20377E+03 w( 0.26)= 0.16477E+02, current w( 0.254)= 0.14309E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.78010E-02 p( 0.26)= 0.30890E+00
................................ End adaptive umbrella sampling weight update at Nmc= 2600000 ................................
N=2620000 E=-.5011526E+04 <E>= -4983.47 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -117.88 a=0.67 m= 5 CPL R
Nmc= 2620000 cplpar(o,n)= 0.1824 0.1937 cplmin= 0.1037 cplmax= 0.2734 Uwt(o,n)= 0.143E+01 0.195E+01
N=2640000 E=-.5024893E+04 <E>= -4984.82 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -118.42 a=0.67 m= 5 CPL A
Nmc= 2640000 cplpar(o,n)= 0.2076 0.2076 cplmin= 0.0642 cplmax= 0.2734 Uwt(o,n)= 0.342E+01 0.342E+01
N=2660000 E=-.5040711E+04 <E>= -4985.58 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -118.67 a=0.67 m= 5 CPL R
Nmc= 2660000 cplpar(o,n)= 0.2588 0.2771 cplmin= 0.0642 cplmax= 0.2813 Uwt(o,n)= 0.160E+02 0.325E+00
N=2680000 E=-.5046150E+04 <E>= -4986.29 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -118.89 a=0.67 m= 5 CPL R
Nmc= 2680000 cplpar(o,n)= 0.0919 0.0680 cplmin= 0.0642 cplmax= 0.2825 Uwt(o,n)= 0.264E+00 0.236E+00
N=2700000 E=-.5045536E+04 <E>= -4987.11 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -119.24 a=0.67 m= 5 CPL A
Nmc= 2700000 cplpar(o,n)= 0.1896 0.1896 cplmin= 0.0642 cplmax= 0.2825 Uwt(o,n)= 0.174E+01 0.174E+01
N=2720000 E=-.5018413E+04 <E>= -4989.26 Emn= -5119.1 (1900K) Emx= -4884.3 ( 163K) Us= -119.95 a=0.67 m= 5 CPL R
Nmc= 2720000 cplpar(o,n)= 0.1286 0.1084 cplmin= 0.0556 cplmax= 0.2825 Uwt(o,n)= 0.405E+00 0.318E+00
N=2740000 E=-.5117464E+04 <E>= -4992.56 Emn= -5148.0 (2733K) Emx= -4884.3 ( 163K) Us= -120.50 a=0.67 m= 5 CPL A
Nmc= 2740000 cplpar(o,n)= 0.2248 0.2248 cplmin= 0.0556 cplmax= 0.2825 Uwt(o,n)= 0.720E+01 0.720E+01
N=2760000 E=-.5111880E+04 <E>= -4993.23 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -120.68 a=0.67 m= 5 CPL R
Nmc= 2760000 cplpar(o,n)= 0.2519 0.2662 cplmin= 0.0556 cplmax= 0.2825 Uwt(o,n)= 0.138E+02 0.397E+01
N=2780000 E=-.5085122E+04 <E>= -4993.93 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -120.90 a=0.67 m= 5 CPL A
Nmc= 2780000 cplpar(o,n)= 0.2508 0.2508 cplmin= 0.0556 cplmax= 0.2860 Uwt(o,n)= 0.134E+02 0.134E+02
N=2800000 E=-.4992168E+04 <E>= -4994.10 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.03 a=0.67 m= 5 CPL A
Nmc= 2800000 cplpar(o,n)= 0.2573 0.2573 cplmin= 0.0556 cplmax= 0.2860 Uwt(o,n)= 0.155E+02 0.155E+02
................................ Start adaptive umbrella sampling weight update at Nmc= 2800000 ................................
Smallest and largest coupling parameter sampled in iteration 14 = 0.0556 0.2860 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.06, 0.24] W: 0.3617E-02 0.3652E-01 0.8798E-01 0.1616E+00 0.2095E+00 0.1610E+00 0.1261E+00 0.9343E-01 0.5389E-01 0.3105E-01
CPL: [ 0.26, 0.28] W: 0.2214E-01 0.1323E-01
Relative deviation square sum with initial guess= 0.60774E+01
Relative deviation square sum after minimizing= 0.58217E+01 with eps= 0.972E-03 using 118 function evaluations
Minimum reached in 41 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.39E+01
+++++ Sampling extension is forced at lower end from cpl= 0.060
Best sampled grid: freq( 0.26)= 0.186950
Worst sampled grid: freq( 0.18)= 0.025771 ratio= 0.725E+01 2*SD= 0.02232 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.57171E+05 w( 0.26)= 0.22317E+03, current w( 0.257)= 0.20863E+03
Sampling probabilities at the interval limits= p( 0.00)= 0.52020E-03 p( 0.26)= 0.15348E-01
................................ End adaptive umbrella sampling weight update at Nmc= 2800000 ................................
N=2820000 E=-.5009562E+04 <E>= -4994.11 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.04 a=0.67 m= 5 CPL A
Nmc= 2820000 cplpar(o,n)= 0.2539 0.2539 cplmin= 0.1617 cplmax= 0.2840 Uwt(o,n)= 0.192E+03 0.192E+03
N=2840000 E=-.5052030E+04 <E>= -4994.17 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.06 a=0.67 m= 5 CPL A
Nmc= 2840000 cplpar(o,n)= 0.1789 0.1789 cplmin= 0.1177 cplmax= 0.2840 Uwt(o,n)= 0.150E+02 0.150E+02
N=2860000 E=-.5032942E+04 <E>= -4994.26 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.09 a=0.67 m= 5 CPL A
Nmc= 2860000 cplpar(o,n)= 0.2002 0.2002 cplmin= 0.1023 cplmax= 0.2840 Uwt(o,n)= 0.280E+02 0.280E+02
N=2880000 E=-.5040422E+04 <E>= -4994.41 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.14 a=0.67 m= 5 CPL R
Nmc= 2880000 cplpar(o,n)= 0.1577 0.1362 cplmin= 0.0007 cplmax= 0.2840 Uwt(o,n)= 0.918E+01 0.666E+01
N=2900000 E=-.5062024E+04 <E>= -4994.68 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.15 a=0.67 m= 5 CPL R
Nmc= 2900000 cplpar(o,n)= 0.0207 -0.0037 cplmin= -0.0020 cplmax= 0.2840 Uwt(o,n)= 0.904E+03 0.246E+05
N=2920000 E=-.5065690E+04 <E>= -4994.97 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.17 a=0.67 m= 5 CPL A
Nmc= 2920000 cplpar(o,n)= 0.1287 0.1287 cplmin= -0.0020 cplmax= 0.2840 Uwt(o,n)= 0.618E+01 0.618E+01
N=2940000 E=-.5045467E+04 <E>= -4995.25 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.19 a=0.67 m= 5 CPL A
Nmc= 2940000 cplpar(o,n)= 0.0950 0.0950 cplmin= -0.0020 cplmax= 0.2840 Uwt(o,n)= 0.417E+01 0.417E+01
N=2960000 E=-.5073942E+04 <E>= -4995.41 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.20 a=0.68 m= 5 CPL R
Nmc= 2960000 cplpar(o,n)= 0.0430 0.0496 cplmin= -0.0038 cplmax= 0.2840 Uwt(o,n)= 0.383E+02 0.150E+02
N=2980000 E=-.5036271E+04 <E>= -4995.71 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.15 a=0.68 m= 5 CPL A
Nmc= 2980000 cplpar(o,n)= 0.0351 0.0351 cplmin= -0.0038 cplmax= 0.2840 Uwt(o,n)= 0.118E+03 0.118E+03
N=3000000 E=-.5073676E+04 <E>= -4995.93 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.14 a=0.68 m= 5 CPL A
Nmc= 3000000 cplpar(o,n)= 0.1222 0.1222 cplmin= -0.0038 cplmax= 0.2840 Uwt(o,n)= 0.579E+01 0.579E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 3000000 ................................
Smallest and largest coupling parameter sampled in iteration 15 = -0.0038 0.2840 Number of sweeps= 3
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.7857E-05 0.7706E-03 0.1433E-01 0.8501E-01 0.1863E+00 0.2579E+00 0.2012E+00 0.1181E+00 0.6128E-01 0.3249E-01
CPL: [ 0.20, 0.28] W: 0.1735E-01 0.1104E-01 0.6955E-02 0.4934E-02 0.2389E-02
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.91476E+01
Relative deviation square sum after minimizing= 0.62400E+01 with eps= 0.146E-02 using 528 function evaluations
Minimum reached in 80 iterations
Relative deviation square sum after minimizing= 0.62384E+01 with eps= 0.146E-03 using 1349 function evaluations
----- WARNING: Minimum not reached in 440 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.28E+01
Best sampled grid: freq( 0.26)= 0.179667
Worst sampled grid: freq( 0.18)= 0.027530 ratio= 0.653E+01 2*SD= 0.02094 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.15043E+03 w( 0.26)= 0.70927E+01, current w( 0.122)= 0.13652E+00
Sampling probabilities at the interval limits= p( 0.00)= 0.18316E-01 p( 0.26)= 0.36093E+00
................................ End adaptive umbrella sampling weight update at Nmc= 3000000 ................................
N=3020000 E=-.5065987E+04 <E>= -4998.06 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -121.72 a=0.68 m= 5 CPL A
Nmc= 3020000 cplpar(o,n)= 0.2385 0.2385 cplmin= 0.0844 cplmax= 0.2786 Uwt(o,n)= 0.408E+01 0.408E+01
N=3040000 E=-.5035254E+04 <E>= -4998.73 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -122.09 a=0.68 m= 5 CPL A
Nmc= 3040000 cplpar(o,n)= 0.2366 0.2366 cplmin= 0.0844 cplmax= 0.2832 Uwt(o,n)= 0.387E+01 0.387E+01
N=3060000 E=-.5068468E+04 <E>= -4999.25 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -122.49 a=0.68 m= 5 CPL A
Nmc= 3060000 cplpar(o,n)= 0.2450 0.2450 cplmin= 0.0844 cplmax= 0.2860 Uwt(o,n)= 0.484E+01 0.484E+01
N=3080000 E=-.5065084E+04 <E>= -5000.61 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -122.97 a=0.68 m= 5 CPL A
Nmc= 3080000 cplpar(o,n)= 0.1619 0.1619 cplmin= 0.0844 cplmax= 0.2860 Uwt(o,n)= 0.330E+00 0.330E+00
N=3100000 E=-.5096945E+04 <E>= -5003.05 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -123.46 a=0.68 m= 5 CPL R
Nmc= 3100000 cplpar(o,n)= 0.1762 0.2011 cplmin= 0.0844 cplmax= 0.2860 Uwt(o,n)= 0.501E+00 0.104E+01
N=3120000 E=-.5093370E+04 <E>= -5010.22 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -124.62 a=0.68 m= 5 CPL A
Nmc= 3120000 cplpar(o,n)= 0.2486 0.2486 cplmin= 0.0836 cplmax= 0.2860 Uwt(o,n)= 0.531E+01 0.531E+01
N=3140000 E=-.5061856E+04 <E>= -5015.35 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -125.70 a=0.68 m= 5 CPL A
Nmc= 3140000 cplpar(o,n)= 0.1531 0.1531 cplmin= 0.0464 cplmax= 0.2860 Uwt(o,n)= 0.266E+00 0.266E+00
N=3160000 E=-.5069316E+04 <E>= -5019.35 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.21 a=0.68 m= 5 CPL R
Nmc= 3160000 cplpar(o,n)= 0.1597 0.1685 cplmin= 0.0464 cplmax= 0.2860 Uwt(o,n)= 0.310E+00 0.400E+00
N=3180000 E=-.5053985E+04 <E>= -5020.18 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.54 a=0.68 m= 5 CPL A
Nmc= 3180000 cplpar(o,n)= 0.1919 0.1919 cplmin= 0.0464 cplmax= 0.2860 Uwt(o,n)= 0.787E+00 0.787E+00
N=3200000 E=-.5052103E+04 <E>= -5020.56 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.87 a=0.68 m= 5 CPL A
Nmc= 3200000 cplpar(o,n)= 0.2333 0.2333 cplmin= 0.0464 cplmax= 0.2860 Uwt(o,n)= 0.351E+01 0.351E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 3200000 ................................
Smallest and largest coupling parameter sampled in iteration 16 = 0.0464 0.2860 Number of sweeps= 1
Probability distribution in the latest iteration
CPL: [ 0.04, 0.22] W: 0.1422E-03 0.6446E-02 0.4602E-01 0.9628E-01 0.1593E+00 0.2058E+00 0.1639E+00 0.1025E+00 0.7828E-01 0.5711E-01
CPL: [ 0.24, 0.28] W: 0.3733E-01 0.2444E-01 0.2242E-01
Relative deviation square sum with initial guess= 0.60341E+01
Relative deviation square sum after minimizing= 0.60285E+01 with eps= 0.965E-03 using 102 function evaluations
Minimum reached in 36 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.67E+01
+++++ Sampling extension is forced at lower end from cpl= 0.040
Best sampled grid: freq( 0.26)= 0.179125
Worst sampled grid: freq( 0.18)= 0.031125 ratio= 0.576E+01 2*SD= 0.01955 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.99961E+04 w( 0.26)= 0.13962E+03, current w( 0.233)= 0.66700E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.66979E-03 p( 0.26)= 0.14352E-01
................................ End adaptive umbrella sampling weight update at Nmc= 3200000 ................................
N=3220000 E=-.5054996E+04 <E>= -5020.61 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.89 a=0.68 m= 5 CPL A
Nmc= 3220000 cplpar(o,n)= 0.1921 0.1921 cplmin= 0.0955 cplmax= 0.2726 Uwt(o,n)= 0.180E+02 0.180E+02
N=3240000 E=-.5043355E+04 <E>= -5020.63 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.91 a=0.68 m= 5 CPL A
Nmc= 3240000 cplpar(o,n)= 0.2388 0.2388 cplmin= 0.0955 cplmax= 0.2726 Uwt(o,n)= 0.785E+02 0.785E+02
N=3260000 E=-.5063749E+04 <E>= -5020.65 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.92 a=0.68 m= 5 CPL A
Nmc= 3260000 cplpar(o,n)= 0.2516 0.2516 cplmin= 0.0955 cplmax= 0.2758 Uwt(o,n)= 0.111E+03 0.111E+03
N=3280000 E=-.5051222E+04 <E>= -5020.66 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.94 a=0.68 m= 5 CPL A
Nmc= 3280000 cplpar(o,n)= 0.1771 0.1771 cplmin= 0.0864 cplmax= 0.2758 Uwt(o,n)= 0.124E+02 0.124E+02
N=3300000 E=-.5016648E+04 <E>= -5020.67 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.95 a=0.68 m= 5 CPL R
Nmc= 3300000 cplpar(o,n)= 0.2249 0.2174 cplmin= 0.0841 cplmax= 0.2758 Uwt(o,n)= 0.520E+02 0.410E+02
N=3320000 E=-.5013698E+04 <E>= -5020.72 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.97 a=0.68 m= 5 CPL A
Nmc= 3320000 cplpar(o,n)= 0.1720 0.1720 cplmin= 0.0409 cplmax= 0.2758 Uwt(o,n)= 0.108E+02 0.108E+02
N=3340000 E=-.5048216E+04 <E>= -5020.74 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -126.98 a=0.68 m= 5 CPL R
Nmc= 3340000 cplpar(o,n)= 0.2587 0.2724 cplmin= 0.0409 cplmax= 0.2758 Uwt(o,n)= 0.135E+03 0.805E+01
N=3360000 E=-.5013620E+04 <E>= -5020.77 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -127.01 a=0.68 m= 5 CPL A
Nmc= 3360000 cplpar(o,n)= 0.2059 0.2059 cplmin= 0.0409 cplmax= 0.2982 Uwt(o,n)= 0.270E+02 0.270E+02
N=3380000 E=-.5022663E+04 <E>= -5020.78 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -127.02 a=0.68 m= 5 CPL R
Nmc= 3380000 cplpar(o,n)= 0.2402 0.2184 cplmin= 0.0409 cplmax= 0.2982 Uwt(o,n)= 0.818E+02 0.426E+02
N=3400000 E=-.4988593E+04 <E>= -5020.77 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -127.03 a=0.68 m= 5 CPL A
Nmc= 3400000 cplpar(o,n)= 0.2267 0.2267 cplmin= 0.0409 cplmax= 0.2982 Uwt(o,n)= 0.549E+02 0.549E+02
................................ Start adaptive umbrella sampling weight update at Nmc= 3400000 ................................
Smallest and largest coupling parameter sampled in iteration 17 = 0.0409 0.2982 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.04, 0.22] W: 0.3539E-03 0.1364E-02 0.2955E-02 0.1938E-01 0.8359E-01 0.1334E+00 0.1572E+00 0.1487E+00 0.1187E+00 0.9742E-01
CPL: [ 0.24, 0.30] W: 0.8534E-01 0.6218E-01 0.3153E-01 0.5795E-01
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.96089E+01
Relative deviation square sum after minimizing= 0.58230E+01 with eps= 0.154E-02 using 861 function evaluations
Minimum reached in 155 iterations
Relative deviation square sum after minimizing= 0.58229E+01 with eps= 0.154E-03 using 957 function evaluations
----- WARNING: Minimum not reached in 445 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.16E+02
+++++ Sampling extension is forced at lower end from cpl= 0.040
Best sampled grid: freq( 0.26)= 0.182782
Worst sampled grid: freq( 0.16)= 0.033076 ratio= 0.553E+01 2*SD= 0.01676 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.85899E+03 w( 0.26)= 0.33559E+01, current w( 0.227)= 0.13906E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.18940E-01 p( 0.26)= 0.49865E+00
................................ End adaptive umbrella sampling weight update at Nmc= 3400000 ................................
N=3420000 E=-.5012364E+04 <E>= -5020.18 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -127.58 a=0.68 m= 5 CPL R
Nmc= 3420000 cplpar(o,n)= 0.2517 0.2657 cplmin= 0.1046 cplmax= 0.2731 Uwt(o,n)= 0.269E+01 0.897E+00
N=3440000 E=-.5030440E+04 <E>= -5019.95 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -128.02 a=0.68 m= 5 CPL A
Nmc= 3440000 cplpar(o,n)= 0.2307 0.2307 cplmin= 0.0977 cplmax= 0.2768 Uwt(o,n)= 0.154E+01 0.154E+01
N=3460000 E=-.4983298E+04 <E>= -5019.94 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -128.32 a=0.68 m= 5 CPL R
Nmc= 3460000 cplpar(o,n)= 0.1937 0.1752 cplmin= 0.0977 cplmax= 0.2768 Uwt(o,n)= 0.584E+00 0.391E+00
N=3480000 E=-.4950169E+04 <E>= -5018.37 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -128.72 a=0.68 m= 5 CPL A
Nmc= 3480000 cplpar(o,n)= 0.1263 0.1263 cplmin= 0.0635 cplmax= 0.2856 Uwt(o,n)= 0.144E+00 0.144E+00
N=3500000 E=-.5000854E+04 <E>= -5017.16 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.48 a=0.68 m= 5 CPL R
Nmc= 3500000 cplpar(o,n)= 0.2609 0.2514 cplmin= 0.0635 cplmax= 0.2856 Uwt(o,n)= 0.271E+01 0.267E+01
N=3520000 E=-.5023297E+04 <E>= -5016.69 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.03 a=0.68 m= 5 CPL A
Nmc= 3520000 cplpar(o,n)= 0.1513 0.1513 cplmin= 0.0635 cplmax= 0.2904 Uwt(o,n)= 0.229E+00 0.229E+00
N=3540000 E=-.4999355E+04 <E>= -5017.10 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.48 a=0.69 m= 5 CPL R
Nmc= 3540000 cplpar(o,n)= 0.2206 0.2020 cplmin= 0.0635 cplmax= 0.2904 Uwt(o,n)= 0.119E+01 0.703E+00
N=3560000 E=-.5058767E+04 <E>= -5017.64 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.80 a=0.69 m= 5 CPL A
Nmc= 3560000 cplpar(o,n)= 0.1396 0.1396 cplmin= 0.0537 cplmax= 0.2904 Uwt(o,n)= 0.181E+00 0.181E+00
N=3580000 E=-.4996385E+04 <E>= -5016.30 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.93 a=0.69 m= 5 CPL A
Nmc= 3580000 cplpar(o,n)= 0.2178 0.2178 cplmin= 0.0438 cplmax= 0.2904 Uwt(o,n)= 0.110E+01 0.110E+01
N=3600000 E=-.5071872E+04 <E>= -5016.16 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.25 a=0.69 m= 5 CPL A
Nmc= 3600000 cplpar(o,n)= 0.1885 0.1885 cplmin= 0.0438 cplmax= 0.2904 Uwt(o,n)= 0.523E+00 0.523E+00
................................ Start adaptive umbrella sampling weight update at Nmc= 3600000 ................................
Smallest and largest coupling parameter sampled in iteration 18 = 0.0438 0.2904 Number of sweeps= 0
Probability distribution in the latest iteration
CPL: [ 0.04, 0.22] W: 0.4324E-03 0.1263E-01 0.4023E-01 0.8143E-01 0.1295E+00 0.1470E+00 0.1291E+00 0.1215E+00 0.1020E+00 0.7727E-01
CPL: [ 0.24, 0.30] W: 0.5882E-01 0.4635E-01 0.4528E-01 0.8597E-02
Relative deviation square sum with initial guess= 0.58070E+01
Relative deviation square sum after minimizing= 0.57073E+01 with eps= 0.929E-03 using 115 function evaluations
Minimum reached in 41 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.40E+02
+++++ Sampling extension is forced at lower end from cpl= 0.040
Best sampled grid: freq( 0.26)= 0.183519
Worst sampled grid: freq( 0.16)= 0.035000 ratio= 0.524E+01 2*SD= 0.01565 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.49641E+05 w( 0.26)= 0.58835E+02, current w( 0.189)= 0.10866E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.79642E-03 p( 0.26)= 0.25008E-01
................................ End adaptive umbrella sampling weight update at Nmc= 3600000 ................................
N=3620000 E=-.5034174E+04 <E>= -5016.25 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.25 a=0.69 m= 5 CPL A
Nmc= 3620000 cplpar(o,n)= 0.1431 0.1431 cplmin= 0.0813 cplmax= 0.2628 Uwt(o,n)= 0.471E+01 0.471E+01
N=3640000 E=-.5017758E+04 <E>= -5016.32 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.25 a=0.69 m= 5 CPL A
Nmc= 3640000 cplpar(o,n)= 0.1409 0.1409 cplmin= -0.0020 cplmax= 0.2628 Uwt(o,n)= 0.454E+01 0.454E+01
N=3660000 E=-.5070757E+04 <E>= -5016.37 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.26 a=0.69 m= 5 CPL R
Nmc= 3660000 cplpar(o,n)= 0.1673 0.1477 cplmin= -0.0020 cplmax= 0.2784 Uwt(o,n)= 0.727E+01 0.510E+01
N=3680000 E=-.5096225E+04 <E>= -5016.41 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.27 a=0.69 m= 5 CPL A
Nmc= 3680000 cplpar(o,n)= 0.2338 0.2338 cplmin= -0.0020 cplmax= 0.2784 Uwt(o,n)= 0.301E+02 0.301E+02
N=3700000 E=-.5061146E+04 <E>= -5016.60 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.29 a=0.69 m= 5 CPL A
Nmc= 3700000 cplpar(o,n)= 0.2175 0.2175 cplmin= -0.0020 cplmax= 0.2784 Uwt(o,n)= 0.200E+02 0.200E+02
N=3720000 E=-.5050624E+04 <E>= -5016.63 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.30 a=0.69 m= 5 CPL A
Nmc= 3720000 cplpar(o,n)= 0.2371 0.2371 cplmin= -0.0020 cplmax= 0.2784 Uwt(o,n)= 0.327E+02 0.327E+02
N=3740000 E=-.5053168E+04 <E>= -5016.65 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.30 a=0.69 m= 5 CPL A
Nmc= 3740000 cplpar(o,n)= 0.2256 0.2256 cplmin= -0.0020 cplmax= 0.2784 Uwt(o,n)= 0.244E+02 0.244E+02
N=3760000 E=-.5049080E+04 <E>= -5016.70 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.31 a=0.69 m= 5 CPL A
Nmc= 3760000 cplpar(o,n)= 0.2408 0.2408 cplmin= -0.0020 cplmax= 0.2813 Uwt(o,n)= 0.359E+02 0.359E+02
N=3780000 E=-.4990405E+04 <E>= -5016.71 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.32 a=0.69 m= 5 CPL R
Nmc= 3780000 cplpar(o,n)= 0.1777 0.1957 cplmin= -0.0020 cplmax= 0.2813 Uwt(o,n)= 0.892E+01 0.123E+02
N=3800000 E=-.5002524E+04 <E>= -5016.65 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.31 a=0.69 m= 5 CPL A
Nmc= 3800000 cplpar(o,n)= 0.2322 0.2322 cplmin= -0.0020 cplmax= 0.2813 Uwt(o,n)= 0.289E+02 0.289E+02
................................ Start adaptive umbrella sampling weight update at Nmc= 3800000 ................................
Smallest and largest coupling parameter sampled in iteration 19 = -0.0020 0.2813 Number of sweeps= 4
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.2191E-05 0.1814E-03 0.3330E-02 0.2519E-01 0.6560E-01 0.1124E+00 0.1643E+00 0.1763E+00 0.1382E+00 0.1074E+00
CPL: [ 0.20, 0.28] W: 0.7662E-01 0.5621E-01 0.4001E-01 0.2394E-01 0.1023E-01
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.10210E+02
Relative deviation square sum after minimizing= 0.57051E+01 with eps= 0.163E-02 using 526 function evaluations
Minimum reached in 79 iterations
Relative deviation square sum after minimizing= 0.57050E+01 with eps= 0.163E-03 using 979 function evaluations
----- WARNING: Minimum not reached in 450 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.16E+02
Best sampled grid: freq( 0.26)= 0.180058
Worst sampled grid: freq( 0.16)= 0.038574 ratio= 0.467E+01 2*SD= 0.01463 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.83048E+03 w( 0.26)= 0.20834E+01, current w( 0.232)= 0.10157E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.18985E-01 p( 0.26)= 0.64120E+00
................................ End adaptive umbrella sampling weight update at Nmc= 3800000 ................................
N=3820000 E=-.5005692E+04 <E>= -5015.54 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.77 a=0.69 m= 5 CPL R
Nmc= 3820000 cplpar(o,n)= 0.1664 0.1829 cplmin= 0.1071 cplmax= 0.2680 Uwt(o,n)= 0.271E+00 0.361E+00
N=3840000 E=-.5016752E+04 <E>= -5014.49 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -132.22 a=0.69 m= 5 CPL A
Nmc= 3840000 cplpar(o,n)= 0.2194 0.2194 cplmin= -0.0076 cplmax= 0.2680 Uwt(o,n)= 0.746E+00 0.746E+00
N=3860000 E=-.5016735E+04 <E>= -5014.41 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -132.76 a=0.69 m= 5 CPL A
Nmc= 3860000 cplpar(o,n)= 0.2297 0.2297 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.956E+00 0.956E+00
N=3880000 E=-.5017176E+04 <E>= -5014.26 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -133.12 a=0.69 m= 5 CPL R
Nmc= 3880000 cplpar(o,n)= 0.2700 0.2831 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.211E+00 0.101E-01
N=3900000 E=-.5036293E+04 <E>= -5013.74 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -133.24 a=0.69 m= 5 CPL A
Nmc= 3900000 cplpar(o,n)= 0.2271 0.2271 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.896E+00 0.896E+00
N=3920000 E=-.5016279E+04 <E>= -5013.54 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -133.40 a=0.69 m= 5 CPL A
Nmc= 3920000 cplpar(o,n)= 0.2203 0.2203 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.761E+00 0.761E+00
N=3940000 E=-.4961609E+04 <E>= -5013.06 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -133.70 a=0.69 m= 5 CPL A
Nmc= 3940000 cplpar(o,n)= 0.1941 0.1941 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.440E+00 0.440E+00
N=3960000 E=-.4969098E+04 <E>= -5012.75 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.05 a=0.69 m= 5 CPL R
Nmc= 3960000 cplpar(o,n)= 0.2618 0.2746 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.137E+01 0.722E-01
N=3980000 E=-.4983398E+04 <E>= -5012.85 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.26 a=0.69 m= 5 CPL A
Nmc= 3980000 cplpar(o,n)= 0.1767 0.1767 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.324E+00 0.324E+00
N=4000000 E=-.4999633E+04 <E>= -5012.52 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.23 a=0.69 m= 5 CPL R
Nmc= 4000000 cplpar(o,n)= 0.2106 0.2055 cplmin= -0.0076 cplmax= 0.2880 Uwt(o,n)= 0.616E+00 0.551E+00
................................ Start adaptive umbrella sampling weight update at Nmc= 4000000 ................................
Smallest and largest coupling parameter sampled in iteration 20 = -0.0076 0.2880 Number of sweeps= 2
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.7522E-06 0.6706E-04 0.1109E-02 0.4098E-02 0.1821E-01 0.4627E-01 0.9837E-01 0.1457E+00 0.1603E+00 0.1527E+00
CPL: [ 0.20, 0.28] W: 0.1274E+00 0.9926E-01 0.7161E-01 0.5532E-01 0.1950E-01
Relative deviation square sum with initial guess= 0.56881E+01
Relative deviation square sum after minimizing= 0.56668E+01 with eps= 0.910E-03 using 261 function evaluations
Minimum reached in 99 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.79E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
Best sampled grid: freq( 0.26)= 0.179448
Worst sampled grid: freq( 0.16)= 0.041090 ratio= 0.437E+01 2*SD= 0.01381 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.94253E+04 w( 0.26)= 0.39244E+02, current w( 0.211)= 0.12093E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.83948E-03 p( 0.26)= 0.31664E-01
................................ End adaptive umbrella sampling weight update at Nmc= 4000000 ................................
N=4020000 E=-.4974620E+04 <E>= -5012.50 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.24 a=0.69 m= 5 CPL A
Nmc= 4020000 cplpar(o,n)= 0.2588 0.2588 cplmin= 0.0922 cplmax= 0.2792 Uwt(o,n)= 0.380E+02 0.380E+02
N=4040000 E=-.4991087E+04 <E>= -5012.47 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.26 a=0.69 m= 5 CPL A
Nmc= 4040000 cplpar(o,n)= 0.1788 0.1788 cplmin= 0.0922 cplmax= 0.2800 Uwt(o,n)= 0.710E+01 0.710E+01
N=4060000 E=-.4988243E+04 <E>= -5012.48 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.28 a=0.69 m= 5 CPL R
Nmc= 4060000 cplpar(o,n)= 0.2002 0.1758 cplmin= 0.0883 cplmax= 0.2800 Uwt(o,n)= 0.994E+01 0.679E+01
N=4080000 E=-.4969379E+04 <E>= -5012.45 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.29 a=0.69 m= 5 CPL R
Nmc= 4080000 cplpar(o,n)= 0.1954 0.1783 cplmin= 0.0883 cplmax= 0.2800 Uwt(o,n)= 0.921E+01 0.705E+01
N=4100000 E=-.5028978E+04 <E>= -5012.43 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.30 a=0.69 m= 5 CPL A
Nmc= 4100000 cplpar(o,n)= 0.1325 0.1325 cplmin= 0.0763 cplmax= 0.2800 Uwt(o,n)= 0.375E+01 0.375E+01
N=4120000 E=-.5011509E+04 <E>= -5012.44 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.26 a=0.69 m= 5 CPL A
Nmc= 4120000 cplpar(o,n)= 0.1524 0.1524 cplmin= 0.0042 cplmax= 0.2800 Uwt(o,n)= 0.482E+01 0.482E+01
N=4140000 E=-.5027152E+04 <E>= -5012.47 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.23 a=0.69 m= 5 CPL A
Nmc= 4140000 cplpar(o,n)= 0.1194 0.1194 cplmin= 0.0042 cplmax= 0.2800 Uwt(o,n)= 0.325E+01 0.325E+01
N=4160000 E=-.5050213E+04 <E>= -5012.52 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.17 a=0.70 m= 5 CPL A
Nmc= 4160000 cplpar(o,n)= 0.1011 0.1011 cplmin= -0.0034 cplmax= 0.2800 Uwt(o,n)= 0.261E+01 0.261E+01
N=4180000 E=-.5003572E+04 <E>= -5012.55 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.13 a=0.70 m= 5 CPL A
Nmc= 4180000 cplpar(o,n)= 0.2202 0.2202 cplmin= -0.0034 cplmax= 0.2800 Uwt(o,n)= 0.145E+02 0.145E+02
N=4200000 E=-.5027756E+04 <E>= -5012.57 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -134.13 a=0.70 m= 5 CPL A
Nmc= 4200000 cplpar(o,n)= 0.1606 0.1606 cplmin= -0.0034 cplmax= 0.2800 Uwt(o,n)= 0.540E+01 0.540E+01
................................ Start adaptive umbrella sampling weight update at Nmc= 4200000 ................................
Smallest and largest coupling parameter sampled in iteration 21 = -0.0034 0.2800 Number of sweeps= 2
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.1114E-04 0.9843E-03 0.1570E-01 0.7831E-01 0.1520E+00 0.1709E+00 0.1488E+00 0.1059E+00 0.8205E-01 0.7503E-01
CPL: [ 0.20, 0.28] W: 0.5581E-01 0.4227E-01 0.3332E-01 0.2431E-01 0.1465E-01
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.10925E+02
Relative deviation square sum after minimizing= 0.56451E+01 with eps= 0.175E-02 using 648 function evaluations
Minimum reached in 127 iterations
Relative deviation square sum after minimizing= 0.56450E+01 with eps= 0.175E-03 using 1705 function evaluations
----- WARNING: Minimum not reached in 456 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.47E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
Best sampled grid: freq( 0.26)= 0.176352
Worst sampled grid: freq( 0.16)= 0.042841 ratio= 0.412E+01 2*SD= 0.01260 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.25928E+03 w( 0.26)= 0.15053E+01, current w( 0.161)= 0.22478E+00
Sampling probabilities at the interval limits= p( 0.00)= 0.18195E-01 p( 0.26)= 0.78188E+00
................................ End adaptive umbrella sampling weight update at Nmc= 4200000 ................................
N=4220000 E=-.5040363E+04 <E>= -5013.62 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -133.47 a=0.70 m= 5 CPL A
Nmc= 4220000 cplpar(o,n)= 0.1211 0.1211 cplmin= 0.0079 cplmax= 0.2634 Uwt(o,n)= 0.145E+00 0.145E+00
N=4240000 E=-.5022790E+04 <E>= -5014.10 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -132.86 a=0.70 m= 5 CPL A
Nmc= 4240000 cplpar(o,n)= 0.1133 0.1133 cplmin= 0.0079 cplmax= 0.2676 Uwt(o,n)= 0.133E+00 0.133E+00
N=4260000 E=-.5047196E+04 <E>= -5014.27 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -132.16 a=0.70 m= 5 CPL A
Nmc= 4260000 cplpar(o,n)= 0.1690 0.1690 cplmin= 0.0027 cplmax= 0.2713 Uwt(o,n)= 0.249E+00 0.249E+00
N=4280000 E=-.4993995E+04 <E>= -5014.02 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -132.12 a=0.70 m= 5 CPL A
Nmc= 4280000 cplpar(o,n)= 0.1087 0.1087 cplmin= 0.0027 cplmax= 0.2713 Uwt(o,n)= 0.127E+00 0.127E+00
N=4300000 E=-.5028254E+04 <E>= -5013.16 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -132.19 a=0.70 m= 5 CPL A
Nmc= 4300000 cplpar(o,n)= 0.1430 0.1430 cplmin= 0.0027 cplmax= 0.2713 Uwt(o,n)= 0.184E+00 0.184E+00
N=4320000 E=-.4979939E+04 <E>= -5011.30 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -132.04 a=0.70 m= 5 CPL R
Nmc= 4320000 cplpar(o,n)= 0.1244 0.1431 cplmin= 0.0027 cplmax= 0.2713 Uwt(o,n)= 0.150E+00 0.184E+00
N=4340000 E=-.4992603E+04 <E>= -5009.73 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.09 a=0.70 m= 5 CPL A
Nmc= 4340000 cplpar(o,n)= 0.1497 0.1497 cplmin= 0.0027 cplmax= 0.2713 Uwt(o,n)= 0.198E+00 0.198E+00
N=4360000 E=-.4972138E+04 <E>= -5009.36 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.01 a=0.70 m= 5 CPL A
Nmc= 4360000 cplpar(o,n)= 0.0859 0.0859 cplmin= 0.0027 cplmax= 0.2713 Uwt(o,n)= 0.996E-01 0.996E-01
N=4380000 E=-.4981866E+04 <E>= -5007.59 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.22 a=0.70 m= 5 CPL A
Nmc= 4380000 cplpar(o,n)= 0.0430 0.0430 cplmin= -0.0003 cplmax= 0.2713 Uwt(o,n)= 0.182E+00 0.182E+00
N=4400000 E=-.4972570E+04 <E>= -5006.05 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.81 a=0.70 m= 5 CPL A
Nmc= 4400000 cplpar(o,n)= 0.1627 0.1627 cplmin= -0.0003 cplmax= 0.2713 Uwt(o,n)= 0.230E+00 0.230E+00
................................ Start adaptive umbrella sampling weight update at Nmc= 4400000 ................................
Smallest and largest coupling parameter sampled in iteration 22 = -0.0003 0.2713 Number of sweeps= 9
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.7948E-05 0.7768E-03 0.1225E-01 0.6018E-01 0.1484E+00 0.2139E+00 0.2095E+00 0.1451E+00 0.9115E-01 0.5547E-01
CPL: [ 0.20, 0.28] W: 0.3362E-01 0.1760E-01 0.9124E-02 0.2666E-02 0.3963E-03
Relative deviation square sum with initial guess= 0.58572E+01
Relative deviation square sum after minimizing= 0.58108E+01 with eps= 0.937E-03 using 124 function evaluations
Minimum reached in 55 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.32E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
Best sampled grid: freq( 0.26)= 0.169118
Worst sampled grid: freq( 0.16)= 0.046128 ratio= 0.367E+01 2*SD= 0.01116 Number of runs around the median= 3
AUS weights at the interval limits: w( 0.00)= 0.93215E+04 w( 0.26)= 0.79599E+02, current w( 0.163)= 0.12547E+02
Sampling probabilities at the interval limits= p( 0.00)= 0.34341E-03 p( 0.26)= 0.14196E-01
................................ End adaptive umbrella sampling weight update at Nmc= 4400000 ................................
N=4420000 E=-.4966689E+04 <E>= -5006.02 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.80 a=0.70 m= 5 CPL A
Nmc= 4420000 cplpar(o,n)= 0.1971 0.1971 cplmin= 0.0543 cplmax= 0.2545 Uwt(o,n)= 0.209E+02 0.209E+02
N=4440000 E=-.4969067E+04 <E>= -5006.02 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.81 a=0.70 m= 5 CPL R
Nmc= 4440000 cplpar(o,n)= 0.1898 0.1774 cplmin= 0.0543 cplmax= 0.2734 Uwt(o,n)= 0.187E+02 0.156E+02
N=4460000 E=-.5003798E+04 <E>= -5006.00 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.81 a=0.70 m= 5 CPL A
Nmc= 4460000 cplpar(o,n)= 0.2359 0.2359 cplmin= 0.0448 cplmax= 0.2734 Uwt(o,n)= 0.437E+02 0.437E+02
N=4480000 E=-.4996662E+04 <E>= -5006.00 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.81 a=0.70 m= 5 CPL R
Nmc= 4480000 cplpar(o,n)= 0.1598 0.1519 cplmin= 0.0134 cplmax= 0.2734 Uwt(o,n)= 0.120E+02 0.106E+02
N=4500000 E=-.5002890E+04 <E>= -5006.00 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.81 a=0.70 m= 5 CPL A
Nmc= 4500000 cplpar(o,n)= 0.1780 0.1780 cplmin= 0.0134 cplmax= 0.2806 Uwt(o,n)= 0.157E+02 0.157E+02
N=4520000 E=-.4968576E+04 <E>= -5006.00 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.81 a=0.70 m= 5 CPL A
Nmc= 4520000 cplpar(o,n)= 0.1447 0.1447 cplmin= 0.0134 cplmax= 0.2846 Uwt(o,n)= 0.953E+01 0.953E+01
N=4540000 E=-.4962020E+04 <E>= -5005.98 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.82 a=0.70 m= 5 CPL A
Nmc= 4540000 cplpar(o,n)= 0.1650 0.1650 cplmin= 0.0134 cplmax= 0.2846 Uwt(o,n)= 0.130E+02 0.130E+02
N=4560000 E=-.5007804E+04 <E>= -5005.96 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.82 a=0.70 m= 5 CPL A
Nmc= 4560000 cplpar(o,n)= 0.1691 0.1691 cplmin= 0.0134 cplmax= 0.2846 Uwt(o,n)= 0.138E+02 0.138E+02
N=4580000 E=-.4998090E+04 <E>= -5005.96 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.82 a=0.70 m= 5 CPL A
Nmc= 4580000 cplpar(o,n)= 0.2578 0.2578 cplmin= 0.0134 cplmax= 0.2846 Uwt(o,n)= 0.752E+02 0.752E+02
N=4600000 E=-.5033518E+04 <E>= -5005.96 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -129.83 a=0.70 m= 5 CPL A
Nmc= 4600000 cplpar(o,n)= 0.2339 0.2339 cplmin= 0.0134 cplmax= 0.2846 Uwt(o,n)= 0.418E+02 0.418E+02
................................ Start adaptive umbrella sampling weight update at Nmc= 4600000 ................................
Smallest and largest coupling parameter sampled in iteration 23 = 0.0134 0.2846 Number of sweeps= 3
Probability distribution in the latest iteration
CPL: [ 0.02, 0.20] W: 0.2879E-04 0.1793E-02 0.1348E-01 0.5685E-01 0.1139E+00 0.1333E+00 0.1630E+00 0.1592E+00 0.1305E+00 0.8914E-01
CPL: [ 0.22, 0.28] W: 0.5294E-01 0.3345E-01 0.2600E-01 0.2642E-01
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.11830E+02
Relative deviation square sum after minimizing= 0.58546E+01 with eps= 0.189E-02 using 659 function evaluations
Minimum reached in 98 iterations
Relative deviation square sum after minimizing= 0.58545E+01 with eps= 0.189E-03 using 1106 function evaluations
----- WARNING: Minimum not reached in 460 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.78E+01
+++++ Sampling extension is forced at lower end from cpl= 0.020
Best sampled grid: freq( 0.26)= 0.165839
Worst sampled grid: freq( 0.00)= 0.048698 ratio= 0.341E+01 2*SD= 0.01821 Number of runs around the median= 4
AUS weights at the interval limits: w( 0.00)= 0.38637E+03 w( 0.26)= 0.12730E+01, current w( 0.234)= 0.65782E+00
Sampling probabilities at the interval limits= p( 0.00)= 0.20133E-01 p( 0.26)= 0.86093E+00
................................ End adaptive umbrella sampling weight update at Nmc= 4600000 ................................
N=4620000 E=-.4993756E+04 <E>= -5006.09 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.21 a=0.70 m= 5 CPL A
Nmc= 4620000 cplpar(o,n)= 0.2263 0.2263 cplmin= 0.1112 cplmax= 0.2790 Uwt(o,n)= 0.542E+00 0.542E+00
N=4640000 E=-.5011934E+04 <E>= -5005.91 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.59 a=0.70 m= 5 CPL R
Nmc= 4640000 cplpar(o,n)= 0.1426 0.1214 cplmin= 0.0931 cplmax= 0.2790 Uwt(o,n)= 0.153E+00 0.116E+00
N=4660000 E=-.5036746E+04 <E>= -5006.14 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.78 a=0.70 m= 5 CPL A
Nmc= 4660000 cplpar(o,n)= 0.1453 0.1453 cplmin= 0.0566 cplmax= 0.2790 Uwt(o,n)= 0.158E+00 0.158E+00
N=4680000 E=-.4991250E+04 <E>= -5006.15 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -130.90 a=0.70 m= 5 CPL A
Nmc= 4680000 cplpar(o,n)= 0.2133 0.2133 cplmin= 0.0566 cplmax= 0.2790 Uwt(o,n)= 0.414E+00 0.414E+00
N=4700000 E=-.5011352E+04 <E>= -5006.22 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.07 a=0.70 m= 5 CPL A
Nmc= 4700000 cplpar(o,n)= 0.2252 0.2252 cplmin= 0.0566 cplmax= 0.2790 Uwt(o,n)= 0.527E+00 0.527E+00
N=4720000 E=-.5024132E+04 <E>= -5006.07 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.32 a=0.70 m= 5 CPL A
Nmc= 4720000 cplpar(o,n)= 0.1412 0.1412 cplmin= 0.0566 cplmax= 0.2790 Uwt(o,n)= 0.150E+00 0.150E+00
N=4740000 E=-.5031778E+04 <E>= -5006.98 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.69 a=0.71 m= 5 CPL A
Nmc= 4740000 cplpar(o,n)= 0.1271 0.1271 cplmin= 0.0566 cplmax= 0.2790 Uwt(o,n)= 0.125E+00 0.125E+00
N=4760000 E=-.5010597E+04 <E>= -5007.31 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.93 a=0.71 m= 5 CPL A
Nmc= 4760000 cplpar(o,n)= 0.1004 0.1004 cplmin= 0.0330 cplmax= 0.2790 Uwt(o,n)= 0.962E-01 0.962E-01
N=4780000 E=-.5007079E+04 <E>= -5007.56 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.85 a=0.71 m= 5 CPL A
Nmc= 4780000 cplpar(o,n)= 0.1667 0.1667 cplmin= 0.0048 cplmax= 0.2790 Uwt(o,n)= 0.210E+00 0.210E+00
N=4800000 E=-.4980314E+04 <E>= -5007.54 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.70 a=0.71 m= 5 CPL A
Nmc= 4800000 cplpar(o,n)= 0.1281 0.1281 cplmin= 0.0048 cplmax= 0.2790 Uwt(o,n)= 0.126E+00 0.126E+00
................................ Start adaptive umbrella sampling weight update at Nmc= 4800000 ................................
Smallest and largest coupling parameter sampled in iteration 24 = 0.0048 0.2790 Number of sweeps= 3
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.9525E-07 0.8790E-04 0.2668E-02 0.1644E-01 0.5412E-01 0.1282E+00 0.1779E+00 0.1779E+00 0.1475E+00 0.1114E+00
CPL: [ 0.20, 0.28] W: 0.8071E-01 0.5094E-01 0.3055E-01 0.1543E-01 0.6192E-02
Relative deviation square sum with initial guess= 0.59314E+01
Relative deviation square sum after minimizing= 0.59208E+01 with eps= 0.949E-03 using 111 function evaluations
Minimum reached in 45 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.47E+01
Best sampled grid: freq( 0.26)= 0.161550
Worst sampled grid: freq( 0.00)= 0.046671 ratio= 0.346E+01 2*SD= 0.01755 Number of runs around the median= 4
AUS weights at the interval limits: w( 0.00)= 0.11292E+05 w( 0.26)= 0.59692E+02, current w( 0.128)= 0.59227E+01
Sampling probabilities at the interval limits= p( 0.00)= 0.41247E-03 p( 0.26)= 0.17944E-01
................................ End adaptive umbrella sampling weight update at Nmc= 4800000 ................................
N=4820000 E=-.4985971E+04 <E>= -5007.53 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.69 a=0.71 m= 5 CPL A
Nmc= 4820000 cplpar(o,n)= 0.0849 0.0849 cplmin= -0.0011 cplmax= 0.1867 Uwt(o,n)= 0.442E+01 0.442E+01
N=4840000 E=-.5047213E+04 <E>= -5007.52 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.68 a=0.71 m= 5 CPL R
Nmc= 4840000 cplpar(o,n)= 0.0486 0.0370 cplmin= -0.0011 cplmax= 0.2030 Uwt(o,n)= 0.662E+01 0.118E+02
N=4860000 E=-.5067776E+04 <E>= -5007.54 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.68 a=0.71 m= 5 CPL A
Nmc= 4860000 cplpar(o,n)= 0.1375 0.1375 cplmin= -0.0011 cplmax= 0.2530 Uwt(o,n)= 0.660E+01 0.660E+01
N=4880000 E=-.5078986E+04 <E>= -5007.55 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.68 a=0.71 m= 5 CPL A
Nmc= 4880000 cplpar(o,n)= 0.1593 0.1593 cplmin= -0.0011 cplmax= 0.2756 Uwt(o,n)= 0.845E+01 0.845E+01
N=4900000 E=-.5022423E+04 <E>= -5007.58 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.69 a=0.71 m= 5 CPL A
Nmc= 4900000 cplpar(o,n)= 0.1350 0.1350 cplmin= -0.0011 cplmax= 0.2756 Uwt(o,n)= 0.641E+01 0.641E+01
N=4920000 E=-.5011246E+04 <E>= -5007.62 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.68 a=0.71 m= 5 CPL A
Nmc= 4920000 cplpar(o,n)= 0.1906 0.1906 cplmin= -0.0011 cplmax= 0.2756 Uwt(o,n)= 0.129E+02 0.129E+02
N=4940000 E=-.5015123E+04 <E>= -5007.61 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.69 a=0.71 m= 5 CPL R
Nmc= 4940000 cplpar(o,n)= 0.1077 0.0989 cplmin= -0.0011 cplmax= 0.2756 Uwt(o,n)= 0.500E+01 0.473E+01
N=4960000 E=-.5000848E+04 <E>= -5007.60 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.69 a=0.71 m= 5 CPL A
Nmc= 4960000 cplpar(o,n)= 0.0220 0.0220 cplmin= -0.0024 cplmax= 0.2756 Uwt(o,n)= 0.673E+02 0.673E+02
N=4980000 E=-.5004912E+04 <E>= -5007.59 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.69 a=0.71 m= 5 CPL A
Nmc= 4980000 cplpar(o,n)= 0.0786 0.0786 cplmin= -0.0024 cplmax= 0.2756 Uwt(o,n)= 0.435E+01 0.435E+01
N=5000000 E=-.5008366E+04 <E>= -5007.60 Emn= -5171.3 (2748K) Emx= -4884.3 ( 163K) Us= -131.69 a=0.71 m= 5 CPL A
Nmc= 5000000 cplpar(o,n)= 0.2245 0.2245 cplmin= -0.0024 cplmax= 0.2756 Uwt(o,n)= 0.240E+02 0.240E+02
................................ Start adaptive umbrella sampling weight update at Nmc= 5000000 ................................
Smallest and largest coupling parameter sampled in iteration 25 = -0.0024 0.2756 Number of sweeps= 3
Probability distribution in the latest iteration
CPL: [ 0.00, 0.18] W: 0.1580E-04 0.1230E-02 0.1552E-01 0.7019E-01 0.1528E+00 0.2226E+00 0.2152E+00 0.1504E+00 0.8248E-01 0.4581E-01
CPL: [ 0.20, 0.28] W: 0.2355E-01 0.1286E-01 0.4925E-02 0.1633E-02 0.7791E-03
+++++ Minimization started from scratch
Relative deviation square sum with initial guess= 0.12746E+02
Relative deviation square sum after minimizing= 0.61012E+01 with eps= 0.204E-02 using 710 function evaluations
Minimum reached in 95 iterations
Relative deviation square sum after minimizing= 0.61010E+01 with eps= 0.204E-03 using 1079 function evaluations
----- WARNING: Minimum not reached in 466 iterations
Smallest and largest weightmodifier (used with global encouraging)= 0.10E+01 0.32E+01
+++++ Sampling extension is forced at lower end from cpl= 0.000
Best sampled grid: freq( 0.26)= 0.155516
Worst sampled grid: freq( 0.00)= 0.045012 ratio= 0.345E+01 2*SD= 0.01629 Number of runs around the median= 6
AUS weights at the interval limits: w( 0.00)= 0.14723E+03 w( 0.26)= 0.11355E+01, current w( 0.224)= 0.46036E+00
Sampling probabilities at the interval limits= p( 0.00)= 0.21534E-01 p( 0.26)= 0.92723E+00
................................ End adaptive umbrella sampling weight update at Nmc= 5000000 ................................
ENERGY RESULTS:
Total energy average= -5007.59644 kcal/mol
Standard deviation = 36.25763 Range= 287.044 kcal/mol
Constant volume excess heat capacity= 15.33 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.80827E+00
Largest energy increase with an attempted move= 0.80623E+01 kcal/mol
Solute-solvent energy= -131.6872 SD= 14.1529 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -128.4124 SD= 13.66 kcal/mol Correlation coefficient= 0.99282
Solute solvent energy with inscribed sphere cutoff reweighted average= -126.0573 kcal/mol
Solute-solvent energy contributions: 0.35883E+02 (1/r**12) -0.34253E+02 (1/r**6) -0.13332E+03 (1/r) kcal/mol
Pressure= 0.348948E+03 atm Virial sum= 0.640346E+03 kcal/mol/A Solute virial sum= 0.693038E-11 kcal/mol/A
Virial sum components= 0.206461E+03 0.209491E+03 0.224394E+03
Solute virial sum components: 0.271808E-11 0.695544E-12 0.351675E-11
Solute-solvent group energy averages (kcal/mol)=
1 0.00000E+00 2 0.00000E+00 3 0.00000E+00 4 0.00000E+00 5 -0.16455E+00 6 -0.28861E+00
FREE-ENERGY RESULTS:
cplpar=-0.020 <Etot>= -5004.419434 <Eslt-slv>= -94.593468 <Eslt(intra)>= -146.309 kcal/mol
cplpar= 0.000 <Etot>= -4999.816406 <Eslt-slv>= -99.319511 <Eslt(intra)>= -147.915 kcal/mol
cplpar= 0.020 <Etot>= -5001.846680 <Eslt-slv>= -102.659981 <Eslt(intra)>= -148.137 kcal/mol
cplpar= 0.040 <Etot>= -5002.386719 <Eslt-slv>= -106.007942 <Eslt(intra)>= -147.541 kcal/mol
cplpar= 0.060 <Etot>= -4997.821289 <Eslt-slv>= -110.072510 <Eslt(intra)>= -146.348 kcal/mol
cplpar= 0.080 <Etot>= -4997.500977 <Eslt-slv>= -114.362877 <Eslt(intra)>= -144.706 kcal/mol
cplpar= 0.100 <Etot>= -5002.406738 <Eslt-slv>= -119.117577 <Eslt(intra)>= -142.790 kcal/mol
cplpar= 0.120 <Etot>= -5007.267578 <Eslt-slv>= -124.498863 <Eslt(intra)>= -140.672 kcal/mol
cplpar= 0.140 <Etot>= -5011.120117 <Eslt-slv>= -130.083786 <Eslt(intra)>= -138.483 kcal/mol
cplpar= 0.160 <Etot>= -5014.438477 <Eslt-slv>= -134.978668 <Eslt(intra)>= -136.263 kcal/mol
cplpar= 0.180 <Etot>= -5017.618652 <Eslt-slv>= -139.414536 <Eslt(intra)>= -134.034 kcal/mol
cplpar= 0.200 <Etot>= -5021.440918 <Eslt-slv>= -143.067123 <Eslt(intra)>= -131.852 kcal/mol
cplpar= 0.220 <Etot>= -5027.548340 <Eslt-slv>= -146.386917 <Eslt(intra)>= -129.711 kcal/mol
cplpar= 0.240 <Etot>= -5024.278320 <Eslt-slv>= -147.113815 <Eslt(intra)>= -127.616 kcal/mol
cplpar= 0.260 <Etot>= -5017.954590 <Eslt-slv>= -146.878403 <Eslt(intra)>= -125.578 kcal/mol
cplpar= 0.280 <Etot>= -5018.304688 <Eslt-slv>= -148.290527 <Eslt(intra)>= -123.697 kcal/mol
cplpar= 0.300 <Etot>= -5022.591797 <Eslt-slv>= -151.694107 <Eslt(intra)>= -121.975 kcal/mol
SAMPLING-RELATED RESULTS:
Number of force-cuts applied= 0 accepted= 0
The number of neighbour-table updates= 74981
Coupling parameter change acceptance rate= 0.70942 Number of attempts= 500000
Maximum solvent acceptance rate= 0.809 at stepsize 0.02 max/2 at 0.36 max/3 at 0.48 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.333 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 14 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000041
Largest number of successive rejections= 12 (for solvent 136)
The smallest, largest and mean solvent acceptance rates= 0.43565 0.56230 0.49788
CONFIGURATION SPACE EXPLORATION RESULTS:
The average translational and rotational displacements per solvent step= 0.134832 A ; 5.21530 degrees
The total displacement of the solvent system= 123.327995 A
The average solvent displacement square= 31.295874 A**2
The average total solvent displacement= 5.116359 A SD= 2.262465 A
The minimum and maximum total solvent displacements= 0.516348 13.636978 A
Average translational correlation between successive solvent moves= -0.23459
The acceptance-rate * average displacement**2= 0.008146 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.069083 A
Number of crossing to neighboring cells in the current run:
0 10196 10532 16402 48 51 16719 50 58 17013
25 42 55 0 0 51 0 0 17066 29
38 51 0 0 61 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99372 0.99885 ( -56.94 57.23 deg)
Average solvent orientational correlation between start and end= 0.03722 +/- 0.59329 ( 2.13 deg)
Relative frequencies of coupling parameter move= 0.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1539E+03 0.4370E+02
Solute, solvent mass= 148.0312 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7884E+01 0.7858E+01 0.7757E+01
Solute, solvent moments of inertia= 0.1090E+07 0.1351E+07 0.1488E+07 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.5343E+06 0.1247E+07 kcal/mol
The oldest position is 7178 configurations old for solvent 136 probability of getting stuck= 0.157E-01
Current number of blocks for error estimate calculation= 50
Energy Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 7.7636 block size= 100000 nup= 25 ndown= 25 nrun= 12 >>>
Energy 2*sd= 10.8285 block size= 200000 nup= 12 ndown= 13 nrun= 12 Uncorrelated
Energy 2*sd= 16.3244 block size= 400000 nup= 6 ndown= 6 nrun= 8 Uncorrelated
Energy 2*sd= 25.7817 block size= 800000 nup= 3 ndown= 3 nrun= 6 ???
Energy 2*sd= 31.1680 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum Number of block averages saved= 50 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 45.9087 block size= 100000 nup= 25 ndown= 25 nrun= 22 >>>
Vir. sum 2*sd= 48.3466 block size= 200000 nup= 12 ndown= 13 nrun= 10 Uncorrelated
Vir. sum 2*sd= 68.7535 block size= 400000 nup= 6 ndown= 6 nrun= 7 Uncorrelated
Vir. sum 2*sd= 45.9835 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
Vir. sum 2*sd= 56.2225 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 5000000 : <U>= -0.5007596E+04 <Uslt>= -0.1316872E+03
Average from 1 to 5000000 : <Uslt(12,6,1)>= 0.3588276E+02 -0.3425322E+02 -0.1333167E+03
Smallest and largest coupling parameter sampled in this run= -0.01719 0.30054
Coupling parameter control function Sampling frequency plot (3% increment)
Numbers: increasing probability (x marks dropped iterations)
Letters: decreasing probability (ratio increment=0.5)
Na+DMP-: Kollman-Straatsma(Na+),
#1 4 Å range MI/RC G/A Run A
25 9831aabbbbdeca 3 1 0 11245654322111 25
24 995311aaabbbci 3 1 0 11112345444421 24
23 997311aaabba1i 3 1 0 11112245554431 23
22 9831aabbbbbeii 9 1 0 11235654332211 22
21 9821aaaaaaaabi 2 1 0 11123333334541 21
20 9674311aaaaadi 2 1 0 11111123456661 20
19 994211aaaaabci 4 1 0 11112234445541 19
18 95321aaaaaaaii 0 1 0 11111234467611 18
17 639721aaaaab2i 0 1 0 11111123469811 17
16 99321abaabbai 1 1 0 1111123346761 16
15 9931abbbbbbaci 3 1 0 23234432223331 15
14 9321aaabbabi 0 1 0 111223457751 14
13 951abbbcdiecd9 1 1 0 11222211111691 13
12 931beeffi9 0 1 0 8676421111 12
11 9311aaabaaaaai 3 1 0 42223332233431 11
10 819221aaa111i 0 1 0 1111112355891 10
9 92de2bbifidccc9 1 1 0 111111111117911 9
8 61bdhfi9 0 1 0 99631111 8
7 93abdedih 0 1 0 976421111 7
6 931bbdfii 0 1 0 977432111 6
5 94131baaa1112i 1 1 0 97211111111341 5
4 222111aaaa1i 0 1 0 111111229911 4
3 931aacdffcb119 5 1 0 33334321111291 3
2 941abcdfhi4 0 1 0 75555421111 2
1 952aaaabbaacbi 4 1 0 11466553211111 1
+---------+---------+---------+---------+---------+ +---------+---------+---------+---------+---------+
-.040 0.160 0.360 0.560 0.760 0.960 nsw nr nz -.040 0.160 0.360 0.560 0.760 0.960
<Grids covered/iter>=13.7 SD= 1.8 range: 10 - 16 <Number of sweeps/iter>= 1.8 SD= 2.1 range: 0 - 9
Na+DMP-: Kollman-Straatsma(Na+),
#1 4 Å range MI/RC G/A Run A
o: n(coupl par) *: - kT*ln(p(coupl par))
+* +
+ +
+ +
+ +
0.1485E+01+ o + 0.1500E+00
+ +
+ +
+ o +
+ +
0.5011E+00+ + 0.1000E+00
+ * +
+ * +
+ o o * * +
+ o o * +
-0.4830E+00+ o o o o o o o + 0.5000E-01
+o * * +
+ * +
+ * * +
+ * * +
-0.1467E+01+ * * * o o o o o o o o o o o o o o o o+ 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.000E+00 0.990E-01 0.198E+00 0.297E+00 0.396E+00 0.495E+00 0.594E+00 0.693E+00 0.792E+00 0.891E+00 0.990E+00
x * o
1 0.000000E+00 0.227264E+01 0.450120E-01
2 0.200000E-01 0.392392E+00 0.775780E-01
3 0.400000E-01 -0.675305E+00 0.552680E-01
4 0.600000E-01 -0.125287E+01 0.527520E-01
5 0.800000E-01 -0.140887E+01 0.522200E-01
6 0.100000E+00 -0.143018E+01 0.586040E-01
7 0.120000E+00 -0.135725E+01 0.602378E-01
8 0.140000E+00 -0.122377E+01 0.589460E-01
9 0.160000E+00 -0.105202E+01 0.557660E-01
10 0.180000E+00 -0.886332E+00 0.584980E-01
11 0.200000E+00 -0.704709E+00 0.662020E-01
12 0.220000E+00 -0.500767E+00 0.785062E-01
13 0.240000E+00 -0.255295E+00 0.120020E+00
14 0.260000E+00 0.447399E-01 0.155516E+00
15 0.280000E+00 0.123023E+00 0.483800E-02
16 0.300000E+00 -0.812986E-01 0.180000E-04
Na+DMP-: Kollman-Straatsma(Na+),
#1 4 Å range MI/RC G/A Run A
Energy block averages: * Heat capacity: o
+ * o +
+ o o +
+ +
+ +
-0.4965E+04+ + 0.3030E+02
+ o +
+ +
+ +
+ * * +
-0.4979E+04+ * + 0.2748E+02
+ * o o o * +
+ * * +
+ * * +
+ * +
-0.4992E+04+ o + 0.2466E+02
+ * * +
+* * * * * +
+ * * * o +
+ o o +
-0.5006E+04+ * * * o + 0.2184E+02
+ * * +
+ * * * * *+
+ +
+ * * * +
-0.5019E+04+ o + 0.1902E+02
+ * o * +
+ * o o * o o o +
+ * * * +
+ +
-0.5033E+04+ o + 0.1620E+02
+ +
+ * o o o+
+ +
+ * +
-0.5046E+04+ + 0.1337E+02
+ +
+ o o o +
+ o o * * +
+ o o o o o o o o o o +
-0.5060E+04+ o o o o o o o o o o o * + 0.1055E+02
+ * +
+ +
+ * * +
+ +
-0.5073E+04+ + 0.7731E+01
+ +
+ +
+ +
+ +
-0.5087E+04+o * + 0.4910E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Checkpoint file is saved on file dmpna_pmf.ckp at Nmc= 5000000
+++++ Run number is incremented to 2
Current coordinates are saved on file dmpna_pmf.2.crd
Date: Tue May 25 14:32:15 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 2 minutes, 14 seconds
Checkpoint file was saved after running 0 days 0 hours and 2 minutes
----- WARNING: Checkpoint file saving interval is too short ( 2.2 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 66 : STOP
Basic self test passed (is= 1 Nmc= 5000000) Edev= 0.943E-02
Date: Tue May 25 14:32:15 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 2 minutes, 14 seconds
Checkpoint file was saved after running 0 days 0 hours and 2 minutes
----- WARNING: Checkpoint file saving interval is too short ( 2.2 minutes)
Checkpoint file saving frequency= 5000000 MC steps
The CHKP key can override the default saving frequency
+++++ Closing unit 10
----- at least 3 WARNING messages were issued
>>>>> at least 5 OVERRIDE messages were issued
Normal termination at nMC= 5000000