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 14:29:42 2021
Unix hostname: lh06c23
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.4. Constant pressure ensemble run
MMC> Input line 2 :
MMC> Input line 3 : !This input runs MC simulation in the isothermal-isobaric ensemble. The
MMC> Input line 4 : !solute is the protein a Na+ - DMP- ion pair.
MMC> Input line 5 :
MMC> Input line 6 : FILE nadmp
MMC> Input line 7 : TITL run 2 slt molecs in water, only moves
MMC> Input line 8 : TITL NA+DMP-: KOLLMAN-STRAATSMA(NA+)
MMC> Input line 9 : HRDW VC32 ! 32-bit vector
MMC> Input line 10 : SVVC SPCC 7.75 ! Solvent cutoff
MMC> Input line 11 : SUVC MIGC 0.0 ! MI on the solute
MMC> Input line 12 : PBCN RECT 32.031 21.354 21.354
MMC> Input line 13 : TEMP 298
MMC> Input line 14 : NSLV 484
MMC> Input line 15 : STEP 0.10 00.0 0.55 40.0 05
MMC> Input line 16 : SVPT TIP3 TIP3
MMC> Input line 17 : SUPT AM94
MMC> Input line 18 : SAMP FBSC 0.5 ! Scaled force-biased sampling
MMC> Input line 21 : 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 24 : SLTA SMPL MMC READ 8
MMC> Input line 33 : IBEN UNIF ISOT 1.0 250.0 500 100 !(TPN) ensemble
MMC> Input line 34 : CNFG READ ASCI
The simulation cell parameters have been read from the file nadmp.crd as 32.03100 21.35400 21.35400
MMC> Input line 35 : RUNS 2000000 50000 1000000 0100000 100000
>>>>> OVERRIDE: SAMP SCFB requires a MOVE option with preferential sampling - stepsize scaling is turned off
Maximum difference between solute coordinates on file nadmp.crd and the input file (read by the SLTA key)= 0.00006 A
----- WARNING: Solvent 160 was reset into the cell (COM= 13.96899 10.65982 -0.87509)
----- WARNING: Solvent 281 was reset into the cell (COM= -10.11162 10.66984 -9.03826)
R U N I N F O R M A T I O N:
TITL: run 2 slt molecs in water, only moves
TITL: NA+DMP-: KOLLMAN-STRAATSMA(NA+)
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=nadmp.ckp - unit number= 11
Estimated size: over 774.0 Mb
IBEN: Isobaric-isothermal ensemble with pressure= 1.00 atm Volume change range= 250.0 A**3
IBEN: Isotropic volume changes
RUNS: Number of Monte Carlo steps to run= 2000000
Result summary printed at every 50000 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=49201.*2^48 + 100.*2^32 + 5990.*2^16 + 7384. Scrambler seed= 2833
IBEN: Frequency of volume change attempts: 500 steps
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 8 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 nadmp.crd is formatted - unit number= 10
S A M P L I N G I N F O R M A T I O N:
IBEN: Isobaric ensemble volume change strategy: uniform
Volume change range= 250.00 A^3
STEP: Solute is perturbed at every 5-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 0.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 40.0000 degrees
SAMP: Force-biased Metropolis Monte Carlo lambda= 0.500
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: random-uniform
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= 1.008152 g/ml
TEMP: Temperature= 298.0000 Kelvin
SLTA: Solute: number of atoms= 8 consisting of 2 molecules(see mmc.html for the explanation of the items below)
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 Na AM94 H4 Na+ GM 2.700 0.000 0.000 1.000 0.048 2.850 1 1 SLTEH4 2.270
2 P AM94 P >PO2 GM 0.000 0.000 0.000 0.912 0.200 3.742 2 2 SLTEP 1.800
3 O AM94 O2 0.740 0.000 1.282 -0.655 0.210 2.960 2 2 SLTEO2 1.520
4 O AM94 O2 0.740 0.000 -1.282 -0.655 0.210 2.960 2 2 SLTEO2 1.520
5 O AM94 OS -O- -0.992 -1.256 0.000 -0.410 0.170 3.000 2 2 SLTEOS 1.520
6 O AM94 OS -O- -0.992 1.256 0.000 -0.410 0.170 3.000 2 2 SLTEOS 1.520
7 C3 AM94 C3 -CH3 -1.921 1.433 1.073 0.109 0.150 3.564 2 2 SLTEC3 2.000
8 C3 AM94 C3 -CH3 -1.921 -1.433 -1.073 0.109 0.150 3.564 2 2 SLTEC3 2.000
Center of mass: -0.02524 0.00000 0.00000 Mass= 148.03125 a.m.u.
Dipole moment components: 2.1250 0.0000 0.0000 absolute value= 2.1250 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 - 1 1.00000 0.00 2 SLTE 2 - 8 -1.00000 2.63
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 1 1.00000 0 2.63 2 - 8 -1.00000 0 2.63
Number of P - O bonds= 4
Total number of bonds= 4
The number of O atoms in the solute= 4
The number of Na atoms in the solute= 1
The number of P atoms in the solute= 1
The number of C3 atoms in the solute= 2
NSLV: Number of solvents= 484 Number of atoms= 1460
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= 2.725 A for atom 1
=== 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: -.49417307E+04 -.10196532E+03 -.46921494E+04 -.11824665E+03 -.29369539E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: -.11824665E+03 0.10864512E+01 -.30455990E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.59284161E+03 0.45063899E+02 0.54777771E+03
Solute-solvent energy terms: 0.27865E+02 (1/r**12) -0.30553E+02 (1/r**6) -0.99277E+02 (1/r) Solvent energy/molec= -9.695 kcal/mol
Full self test passed (is= 485 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= 50000 E=-.4969258E+04 <E>= -4953.69 Emn= -5001.3 ( 8K) Emx= -4903.8 ( 19K) Us= -109.03 a=0.66 m= 0 MOD A
Nmcv= 100 E=-0.49693E+04 voln,o= 14713. 14768. <v>= 14679.85
ex=32.14883 ey=21.43256 ez=21.43256 volmn,mx= 14564. 14844. VCHacc= 0.38
N= 100000 E=-.4917221E+04 <E>= -4947.68 Emn= -5001.3 ( 8K) Emx= -4866.9 ( 77K) Us= -107.03 a=0.67 m= 0 MOD R
Nmcv= 200 E=-0.49177E+04 voln,o= 14871. 14842. <v>= 14713.34
ex=32.20295 ey=21.46863 ez=21.46863 volmn,mx= 14564. 14871. VCHacc= 0.32
N= 150000 E=-.5013513E+04 <E>= -4948.73 Emn= -5032.6 ( 149K) Emx= -4866.9 ( 77K) Us= -107.28 a=0.66 m= 0 MOD R
Nmcv= 300 E=-0.50145E+04 voln,o= 14526. 14482. <v>= 14720.68
ex=31.94036 ey=21.29357 ez=21.29357 volmn,mx= 14421. 14910. VCHacc= 0.33
N= 200000 E=-.4951279E+04 <E>= -4953.62 Emn= -5032.6 ( 149K) Emx= -4866.9 ( 77K) Us= -105.45 a=0.67 m= 0 MOD A
Nmcv= 400 E=-0.49513E+04 voln,o= 14670. 14607. <v>= 14670.70
ex=32.03187 ey=21.35458 ez=21.35458 volmn,mx= 14415. 14910. VCHacc= 0.31
N= 250000 E=-.4966854E+04 <E>= -4959.04 Emn= -5049.1 ( 217K) Emx= -4866.9 ( 77K) Us= -104.81 a=0.68 m= 0 MOD A
Nmcv= 500 E=-0.49669E+04 voln,o= 14301. 14371. <v>= 14633.73
ex=31.85856 ey=21.23904 ez=21.23904 volmn,mx= 14371. 14910. VCHacc= 0.32
N= 300000 E=-.4998695E+04 <E>= -4963.41 Emn= -5049.1 ( 217K) Emx= -4866.9 ( 77K) Us= -105.54 a=0.68 m= 0 MOD A
Nmcv= 600 E=-0.49987E+04 voln,o= 14575. 14477. <v>= 14602.26
ex=31.93637 ey=21.29092 ez=21.29092 volmn,mx= 14308. 14910. VCHacc= 0.32
N= 350000 E=-.4932570E+04 <E>= -4964.46 Emn= -5049.1 ( 217K) Emx= -4866.9 ( 77K) Us= -105.76 a=0.69 m= 0 MOD A
Nmcv= 700 E=-0.49326E+04 voln,o= 14585. 14674. <v>= 14582.29
ex=32.08070 ey=21.38713 ez=21.38713 volmn,mx= 14308. 14910. VCHacc= 0.32
N= 400000 E=-.4993271E+04 <E>= -4968.00 Emn= -5049.1 ( 217K) Emx= -4866.9 ( 77K) Us= -105.95 a=0.69 m= 0 MOD A
Nmcv= 800 E=-0.49927E+04 voln,o= 14392. 14453. <v>= 14579.52
ex=31.87396 ey=21.24931 ez=21.24931 volmn,mx= 14308. 14910. VCHacc= 0.33
N= 450000 E=-.5030314E+04 <E>= -4973.40 Emn= -5070.0 ( 448K) Emx= -4866.9 ( 77K) Us= -106.44 a=0.69 m= 0 MOD A
Nmcv= 900 E=-0.50303E+04 voln,o= 14191. 14314. <v>= 14556.80
ex=31.81633 ey=21.21089 ez=21.21089 volmn,mx= 14207. 14910. VCHacc= 0.33
N= 500000 E=-.4971017E+04 <E>= -4975.08 Emn= -5070.0 ( 448K) Emx= -4866.9 ( 77K) Us= -106.00 a=0.69 m= 0 MOD A
Nmcv= 1000 E=-0.49724E+04 voln,o= 14467. 14511. <v>= 14549.74
ex=31.92912 ey=21.28608 ez=21.28608 volmn,mx= 14207. 14910. VCHacc= 0.34
N= 550000 E=-.4979992E+04 <E>= -4975.28 Emn= -5070.0 ( 448K) Emx= -4866.9 ( 77K) Us= -105.76 a=0.69 m= 0 MOD A
Nmcv= 1100 E=-0.49798E+04 voln,o= 14389. 14430. <v>= 14550.75
ex=31.87197 ey=21.24798 ez=21.24798 volmn,mx= 14207. 14910. VCHacc= 0.34
N= 600000 E=-.4975718E+04 <E>= -4976.86 Emn= -5070.0 ( 448K) Emx= -4866.9 ( 77K) Us= -105.57 a=0.69 m= 0 MOD A
Nmcv= 1200 E=-0.49769E+04 voln,o= 14347. 14413. <v>= 14541.41
ex=31.84094 ey=21.22729 ez=21.22729 volmn,mx= 14207. 14910. VCHacc= 0.34
N= 650000 E=-.5000416E+04 <E>= -4980.41 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -105.51 a=0.69 m= 0 MOD R
Nmcv= 1300 E=-0.50005E+04 voln,o= 14556. 14465. <v>= 14522.31
ex=31.92755 ey=21.28503 ez=21.28503 volmn,mx= 14145. 14910. VCHacc= 0.34
N= 700000 E=-.4963378E+04 <E>= -4980.91 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -105.81 a=0.69 m= 0 MOD A
Nmcv= 1400 E=-0.49628E+04 voln,o= 14236. 14359. <v>= 14511.97
ex=31.75833 ey=21.17222 ez=21.17222 volmn,mx= 14145. 14910. VCHacc= 0.35
N= 750000 E=-.4968180E+04 <E>= -4981.56 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -106.22 a=0.69 m= 0 MOD A
Nmcv= 1500 E=-0.49682E+04 voln,o= 14324. 14446. <v>= 14500.30
ex=31.91394 ey=21.27596 ez=21.27596 volmn,mx= 14145. 14910. VCHacc= 0.34
N= 800000 E=-.4993914E+04 <E>= -4980.41 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -106.35 a=0.69 m= 0 MOD R
Nmcv= 1600 E=-0.49955E+04 voln,o= 14069. 14194. <v>= 14490.85
ex=31.72681 ey=21.15121 ez=21.15121 volmn,mx= 14145. 14910. VCHacc= 0.34
N= 850000 E=-.4943620E+04 <E>= -4980.22 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -106.43 a=0.69 m= 0 MOD R
Nmcv= 1700 E=-0.49438E+04 voln,o= 14460. 14396. <v>= 14478.35
ex=31.87685 ey=21.25123 ez=21.25123 volmn,mx= 14145. 14910. VCHacc= 0.34
N= 900000 E=-.5032713E+04 <E>= -4980.98 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -106.69 a=0.69 m= 0 MOD A
Nmcv= 1800 E=-0.50325E+04 voln,o= 14449. 14445. <v>= 14472.94
ex=31.91582 ey=21.27721 ez=21.27721 volmn,mx= 14145. 14910. VCHacc= 0.34
N= 950000 E=-.4965144E+04 <E>= -4981.14 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -106.70 a=0.69 m= 0 MOD A
Nmcv= 1900 E=-0.49648E+04 voln,o= 14558. 14535. <v>= 14477.75
ex=31.99611 ey=21.33074 ez=21.33074 volmn,mx= 14145. 14910. VCHacc= 0.34
N=1000000 E=-.4978244E+04 <E>= -4981.41 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -106.86 a=0.69 m= 0 MOD A
Nmcv= 2000 E=-0.49782E+04 voln,o= 14202. 14324. <v>= 14478.99
ex=31.82367 ey=21.21578 ez=21.21578 volmn,mx= 14145. 14910. VCHacc= 0.33
VOLUME RESULTS:
Average edgelengths:
edge X= 31.93755 A SD= 0.11202 A
edge Y= 21.29170 A SD= 0.07468 A
edge Z= 21.29170 A SD= 0.07468 A
Average volume= 0.14479E+05 SD= 0.15260E+03 A**3 Density= 1.01699 g/ml
Isothermal compressibility = 0.39552E-04 1/atm
ENERGY RESULTS:
Total energy average= -4981.409630 kcal/mol
Average enthalpy=-0.49813E+04 kcal/mol SD= 0.30381E+02 kcal/mol
Constant pressure excess heat capacity= 10.785199 cal/mol/deg
Thermal expansion coefficient = 0.18146E-02 1/K
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.81944E+01 kcal/mol
Solute-solvent energy= -106.8603 SD= 6.0128 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -99.9699 SD= 5.81 kcal/mol Correlation coefficient= 0.94137
Solute solvent energy with inscribed sphere cutoff reweighted average= -97.6679 kcal/mol
Solute-solvent energy contributions: 0.29457E+02 (1/r**12) -0.31252E+02 (1/r**6) -0.10507E+03 (1/r) kcal/mol
Pressure= 0.444352E+03 atm Virial sum= 0.583086E+03 kcal/mol/A Solute virial sum= 0.586133E-15 kcal/mol/A
Virial sum components= 0.126815E+03 0.282565E+03 0.173706E+03
Solute virial sum components: -0.939746E-16 0.503343E-15 0.176765E-15
Solute-solvent group energy averages (kcal/mol)=
1 -0.21773E+00 2 -0.98122E-01
SAMPLING-RELATED RESULTS:
Number of force-cuts applied= 0 accepted= 0
The number of neighbour-table updates= 12137
Volume change acceptance rate= 0.335 Number of attempts= 2000
The solute has been perturbed 200000 times moved 137708 times
Maximum solvent acceptance rate= 0.819 at stepsize 0.02 max/2 at 0.35 max/3 at 0.48 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.467 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= 14 (for solvent 445)
The smallest, largest and mean solvent acceptance rates= 0.38620 0.61971 0.49845
CONFIGURATION SPACE EXPLORATION RESULTS:
Average volume change= 40.96 A^3 minimum and maximum volumes= 14144.53 14909.76 A^3
Absolute edge length changes= 0.0301 0.0201 0.0201
dVx= 13.65367 dVy= 13.65363 dVz= 13.65363
(dVx + dVy + dVz) = 40.96093
Overall solute displacement= 1.2 A
The average translational and rotational displacements per solvent step= 0.270065 A ; 10.44164 degrees
The total displacement of the solvent system= 58.042366 A
The average solvent displacement square= 6.946219 A**2
The average total solvent displacement= 2.393977 A SD= 1.102312 A
The minimum and maximum total solvent displacements= 0.283197 7.652233 A
Average translational correlation between successive solvent moves= -0.25950
The acceptance-rate * average displacement**2= 0.039049 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.146328 A
Number of crossing to neighboring cells in the current run:
0 1619 1674 2742 17 8 2672 15 7 2810
15 14 20 0 1 14 0 0 2842 12
16 11 0 0 10 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98857 0.99802 ( -56.64 57.18 deg)
Average solvent orientational correlation between start and end= 0.39207 +/- 0.49204 ( 22.46 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.2529E+03 0.8737E+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 0.1580E+02 0.1537E+02 0.1544E+02
Solute, solvent moments of inertia= 0.3634E+06 0.7558E+06 0.8014E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.8784E+06 0.2493E+07 kcal/mol
The oldest position is 9607 configurations old for solvent 445 probability of getting stuck= 0.492E-03
N=1050000 E=-.4982089E+04 <E>= -4981.98 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.13 a=0.69 m= 0 MOD A
Nmcv= 2100 E=-0.49822E+04 voln,o= 14616. 14603. <v>= 14478.78
ex=32.03838 ey=21.35892 ez=21.35892 volmn,mx= 14145. 14910. VCHacc= 0.33
N=1100000 E=-.4958360E+04 <E>= -4981.74 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.06 a=0.69 m= 0 MOD A
Nmcv= 2200 E=-0.49584E+04 voln,o= 14800. 14915. <v>= 14494.29
ex=32.25554 ey=21.50369 ez=21.50369 volmn,mx= 14145. 14932. VCHacc= 0.33
N=1150000 E=-.4979283E+04 <E>= -4981.83 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -106.89 a=0.69 m= 0 MOD R
Nmcv= 2300 E=-0.49784E+04 voln,o= 14726. 14664. <v>= 14506.64
ex=32.11843 ey=21.41228 ez=21.41228 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1200000 E=-.4985567E+04 <E>= -4981.52 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.15 a=0.69 m= 0 MOD A
Nmcv= 2400 E=-0.49835E+04 voln,o= 14482. 14370. <v>= 14512.89
ex=31.94007 ey=21.29338 ez=21.29338 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1250000 E=-.4958803E+04 <E>= -4981.21 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.40 a=0.69 m= 0 MOD A
Nmcv= 2500 E=-0.49588E+04 voln,o= 14420. 14500. <v>= 14514.14
ex=31.95334 ey=21.30223 ez=21.30223 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1300000 E=-.4991376E+04 <E>= -4980.60 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.46 a=0.68 m= 0 MOD R
Nmcv= 2600 E=-0.49950E+04 voln,o= 14765. 14786. <v>= 14518.79
ex=32.14660 ey=21.43107 ez=21.43107 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1350000 E=-.4913596E+04 <E>= -4980.13 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.56 a=0.68 m= 0 MOD R
Nmcv= 2700 E=-0.49138E+04 voln,o= 14477. 14509. <v>= 14523.40
ex=31.96028 ey=21.30685 ez=21.30685 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1400000 E=-.5002876E+04 <E>= -4980.05 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.56 a=0.68 m= 0 MOD A
Nmcv= 2800 E=-0.50029E+04 voln,o= 14551. 14495. <v>= 14521.71
ex=31.94943 ey=21.29962 ez=21.29962 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1450000 E=-.5048500E+04 <E>= -4981.27 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.72 a=0.68 m= 0 MOD A
Nmcv= 2900 E=-0.50485E+04 voln,o= 14308. 14425. <v>= 14520.33
ex=31.89811 ey=21.26540 ez=21.26540 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1500000 E=-.4992335E+04 <E>= -4982.25 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.88 a=0.68 m= 0 MOD A
Nmcv= 3000 E=-0.49923E+04 voln,o= 14570. 14579. <v>= 14518.94
ex=32.00455 ey=21.33637 ez=21.33637 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1550000 E=-.4944046E+04 <E>= -4981.60 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.88 a=0.68 m= 0 MOD R
Nmcv= 3100 E=-0.49443E+04 voln,o= 14493. 14552. <v>= 14517.17
ex=31.99137 ey=21.32758 ez=21.32758 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1600000 E=-.4964125E+04 <E>= -4980.79 Emn= -5087.4 ( 612K) Emx= -4866.9 ( 77K) Us= -107.72 a=0.68 m= 0 MOD A
Nmcv= 3200 E=-0.49641E+04 voln,o= 14812. 14690. <v>= 14520.38
ex=32.09232 ey=21.39487 ez=21.39487 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1650000 E=-.4933351E+04 <E>= -4979.69 Emn= -5087.4 ( 612K) Emx= -4854.3 (1643K) Us= -107.65 a=0.67 m= 0 MOD R
Nmcv= 3300 E=-0.49346E+04 voln,o= 14756. 14681. <v>= 14524.66
ex=32.08572 ey=21.39048 ez=21.39048 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1700000 E=-.4953610E+04 <E>= -4979.00 Emn= -5087.4 ( 612K) Emx= -4854.3 (1643K) Us= -107.80 a=0.67 m= 0 MOD R
Nmcv= 3400 E=-0.49532E+04 voln,o= 14699. 14638. <v>= 14528.77
ex=32.09895 ey=21.39930 ez=21.39930 volmn,mx= 14145. 14998. VCHacc= 0.33
N=1750000 E=-.4966229E+04 <E>= -4979.09 Emn= -5087.4 ( 612K) Emx= -4854.3 (1643K) Us= -107.74 a=0.67 m= 0 MOD R
Nmcv= 3500 E=-0.49681E+04 voln,o= 14653. 14660. <v>= 14530.81
ex=32.06516 ey=21.37677 ez=21.37677 volmn,mx= 14145. 14998. VCHacc= 0.32
N=1800000 E=-.4960433E+04 <E>= -4979.21 Emn= -5087.4 ( 612K) Emx= -4854.3 (1643K) Us= -107.56 a=0.67 m= 0 MOD A
Nmcv= 3600 E=-0.49607E+04 voln,o= 14707. 14705. <v>= 14532.69
ex=32.10499 ey=21.40333 ez=21.40333 volmn,mx= 14145. 14998. VCHacc= 0.32
N=1850000 E=-.4981778E+04 <E>= -4979.82 Emn= -5087.4 ( 612K) Emx= -4854.3 (1643K) Us= -107.27 a=0.67 m= 0 MOD R
Nmcv= 3700 E=-0.49820E+04 voln,o= 14653. 14574. <v>= 14533.46
ex=32.00733 ey=21.33822 ez=21.33822 volmn,mx= 14145. 14998. VCHacc= 0.32
N=1900000 E=-.5025760E+04 <E>= -4980.72 Emn= -5087.4 ( 612K) Emx= -4854.3 (1643K) Us= -107.03 a=0.67 m= 0 MOD A
Nmcv= 3800 E=-0.50258E+04 voln,o= 14335. 14450. <v>= 14530.82
ex=31.91631 ey=21.27754 ez=21.27754 volmn,mx= 14145. 14998. VCHacc= 0.32
N=1950000 E=-.5001294E+04 <E>= -4981.34 Emn= -5087.4 ( 612K) Emx= -4854.3 (1643K) Us= -107.05 a=0.67 m= 0 MOD A
Nmcv= 3900 E=-0.50013E+04 voln,o= 14478. 14492. <v>= 14529.85
ex=31.94744 ey=21.29829 ez=21.29829 volmn,mx= 14145. 14998. VCHacc= 0.33
N=2000000 E=-.5042175E+04 <E>= -4982.91 Emn= -5107.4 (1966K) Emx= -4854.3 (1643K) Us= -107.07 a=0.67 m= 0 MOD A
Nmcv= 4000 E=-0.50422E+04 voln,o= 14213. 14280. <v>= 14526.07
ex=31.79078 ey=21.19386 ez=21.19386 volmn,mx= 14145. 14998. VCHacc= 0.32
VOLUME RESULTS:
Average edgelengths:
edge X= 31.97213 A SD= 0.11238 A
edge Y= 21.31475 A SD= 0.07492 A
edge Z= 21.31475 A SD= 0.07492 A
Average volume= 0.14526E+05 SD= 0.15331E+03 A**3 Density= 1.01369 g/ml
Isothermal compressibility = 0.39791E-04 1/atm
ENERGY RESULTS:
Total energy average= -4982.913046 kcal/mol
Average enthalpy=-0.49828E+04 kcal/mol SD= 0.32283E+02 kcal/mol
Constant pressure excess heat capacity= 12.177805 cal/mol/deg
Thermal expansion coefficient = 0.19309E-02 1/K
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.81944E+01 kcal/mol
Solute-solvent energy= -107.0722 SD= 6.5545 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -99.7923 SD= 6.61 kcal/mol Correlation coefficient= 0.94657
Solute solvent energy with inscribed sphere cutoff reweighted average= -99.0795 kcal/mol
Solute-solvent energy contributions: 0.29648E+02 (1/r**12) -0.31457E+02 (1/r**6) -0.10526E+03 (1/r) kcal/mol
Pressure= 0.444414E+03 atm Virial sum= 0.583910E+03 kcal/mol/A Solute virial sum= 0.118351E-16 kcal/mol/A
Virial sum components= 0.138729E+03 0.266078E+03 0.179104E+03
Solute virial sum components: -0.212300E-16 0.341475E-16 -0.108244E-17
Solute-solvent group energy averages (kcal/mol)=
1 -0.21590E+00 2 -0.10147E+00
SAMPLING-RELATED RESULTS:
Number of force-cuts applied= 0 accepted= 0
The number of neighbour-table updates= 24465
Volume change acceptance rate= 0.324 Number of attempts= 4000
The solute has been perturbed 400000 times moved 268465 times
Maximum solvent acceptance rate= 0.805 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|= 0.467 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= 13 (for solvent 100)
The smallest, largest and mean solvent acceptance rates= 0.42204 0.58006 0.49824
CONFIGURATION SPACE EXPLORATION RESULTS:
Average volume change= 40.54 A^3 minimum and maximum volumes= 14144.53 14997.75 A^3
Absolute edge length changes= 0.0297 0.0198 0.0198
dVx= 13.51414 dVy= 13.51414 dVz= 13.51414
(dVx + dVy + dVz) = 40.54242
Overall solute displacement= 2.1 A
The average translational and rotational displacements per solvent step= 0.135017 A ; 5.22950 degrees
The total displacement of the solvent system= 77.798523 A
The average solvent displacement square= 12.479608 A**2
The average total solvent displacement= 3.227445 A SD= 1.436386 A
The minimum and maximum total solvent displacements= 0.058589 8.002920 A
Average translational correlation between successive solvent moves= -0.25877
The acceptance-rate * average displacement**2= 0.009694 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.072979 A
Number of crossing to neighboring cells in the current run:
0 3560 3810 5617 31 20 5692 22 38 5661
28 23 32 0 1 22 0 0 5653 23
27 20 0 0 16 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99570 0.99843 ( -57.05 57.21 deg)
Average solvent orientational correlation between start and end= 0.18277 +/- 0.56479 ( 10.47 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1243E+03 0.4371E+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 0.7750E+01 0.7829E+01
Solute, solvent moments of inertia= 0.3634E+06 0.7558E+06 0.8014E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4316E+06 0.1247E+07 kcal/mol
The oldest position is 9749 configurations old for solvent 463 probability of getting stuck= 0.249E-03
Current number of blocks for error estimate calculation= 20
Energy Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 9.1558 block size= 100000 nup= 10 ndown= 10 nrun= 10 Uncorrelated
Energy 2*sd= 10.7293 block size= 200000 nup= 5 ndown= 5 nrun= 6 Uncorrelated
Energy 2*sd= 9.0719 block size= 400000 nup= 2 ndown= 3 nrun= 4 ???
Vir. sum Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 47.2813 block size= 100000 nup= 10 ndown= 10 nrun= 12 Uncorrelated
Vir. sum 2*sd= 56.6510 block size= 200000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
Vir. sum 2*sd= 51.4880 block size= 400000 nup= 2 ndown= 3 nrun= 4 ???
Volume Number of block averages saved= 20 Number of block skipped= 0 block size= 100000 MC steps
Volume 2*sd= 52.2833 block size= 100000 nup= 10 ndown= 10 nrun= 6 Uncorrelated
Volume 2*sd= 70.4041 block size= 200000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
Volume 2*sd= 63.1835 block size= 400000 nup= 2 ndown= 3 nrun= 4 ???
Average from 1 to 2000000 : <U>= -0.4982913E+04 <Uslt>= -0.1070722E+03
Average from 1 to 2000000 : <Uslt(12,6,1)>= 0.2964766E+02 -0.3145680E+02 -0.1052631E+03
<V>= 28.9942
run 2 slt molecs in water, only moves
NA+DMP-: KOLLMAN-STRAATSMA(NA+)
Volume block average: * Cumulative avg: o
+ * +
+@ +
+ +
+ +
0.1469E+05+ + 0.1469E+05
+ +
+ o +
+ * +
+ +
0.1465E+05+ * + 0.1465E+05
+ +
+ +
+ * +
+ +
0.1461E+05+ + 0.1461E+05
+ o * +
+ +
+ * +
+ o +
0.1457E+05+ + 0.1457E+05
+ * +
+ o +
+ * +
+ o +
0.1453E+05+ * o o o o+ 0.1453E+05
+ o o o o +
+ * o o +
+ +
+ * o * +
0.1449E+05+ o + 0.1449E+05
+ o * +
+ o +
+ * +
+ +
0.1445E+05+ + 0.1445E+05
+ +
+ * *+
+ +
+ +
0.1441E+05+ + 0.1441E+05
+ +
+ +
+ +
+ +
0.1437E+05+ + 0.1437E+05
+ +
+ +
+ * +
+ * +
0.1433E+05+ * + 0.1433E+05
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
run 2 slt molecs in water, only moves
NA+DMP-: KOLLMAN-STRAATSMA(NA+)
Energy block averages: * Heat capacity: o
+* +
+ o +
+ * o+
+ +
-0.4954E+04+ o + 0.1181E+02
+ o +
+ +
+ +
+ * o o * +
-0.4962E+04+ + 0.1107E+02
+ o o +
+ o o +
+ +
+ +
-0.4970E+04+ o o * + 0.1033E+02
+ o o +
+ * +
+ o o o +
+ o +
-0.4978E+04+ * + 0.9588E+01
+ * +
+ +
+ * +
+ * * +
-0.4986E+04+ * * * + 0.8847E+01
+ * +
+ +
+ +
+ +
-0.4994E+04+ + 0.8106E+01
+ +
+ +
+ +
+ +
-0.5002E+04+ + 0.7365E+01
+ +
+ * +
+ * +
+ o * +
-0.5009E+04+ + 0.6624E+01
+ +
+ +
+ * +
+ +
-0.5017E+04+ + 0.5883E+01
+ +
+ +
+ +
+ +
-0.5025E+04+o *+ 0.5142E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.292E+06 0.484E+06 0.676E+06 0.868E+06 0.106E+07 0.125E+07 0.144E+07 0.164E+07 0.183E+07 0.202E+07
Checkpoint file is saved on file nadmp.ckp at Nmc= 2000000
+++++ Run number is incremented to 2
Current coordinates are saved on file nadmp.2.crd
Date: Tue May 25 14:31:16 2021
Unix hostname: lh06c23
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 31 seconds
MMC> Input line 36 : STOP SLFT
Basic self test passed (is= 1 Nmc= 2000000) Edev= 0.325E-03
Date: Tue May 25 14:31:16 2021
Unix hostname: lh06c23
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 31 seconds
+++++ Closing unit 10
----- at least 2 WARNING messages were issued
>>>>> at least 1 OVERRIDE messages were issued
Normal termination at nMC= 2000000