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 14:29:35 2021
Unix hostname: lc02a30
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.1. Glycine in water - restart from checkpoint file
MMC> Input line 2 :
MMC> Input line 3 : FILE glycine 2 ! Set the run number to 2
MMC> Input line 4 : RCKP STPD
+++++ Checkpoint file is restored from file glycine.2.ckp Nmc= 100000
MMC> Input line 5 : RUNS 100000 10000 25000 0100000 100000 100000
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.20796816E+04 -.16253387E+02 -.20661814E+04 0.00000000E+00 0.27530613E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 -.15062068E+02 0.17815130E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.25998114E+03 0.16300672E+02 0.24368047E+03
Solute-solvent energy terms: 0.91618E+01 (1/r**12) -0.17389E+02 (1/r**6) -0.80260E+01 (1/r) Solvent energy/molec= -9.610 kcal/mol
Full self test passed (is= 1 Nmc= 100000) Edev= 0.176E-05
Solute coordination number accumulation is turned off
N= 110000 E=-.2106874E+04 <E>= -2047.72 Emn= -2134.3 ( 105K) Emx= -1978.9 ( 28K) Us= -14.93 a=0.69 m= 0 MOV A
N= 120000 E=-.2087697E+04 <E>= -2052.05 Emn= -2134.3 ( 105K) Emx= -1978.9 ( 28K) Us= -14.92 a=0.69 m= 0 MOV A
N= 125000 E=-.2086977E+04 <E>= -2053.50 Emn= -2134.3 ( 105K) Emx= -1978.9 ( 28K) Us= -14.84 a=0.69 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.47624E+01 kcal/mol
Solute-solvent energy= -14.8365 SD= 1.4665 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -14.6505 SD= 1.47 kcal/mol Correlation coefficient= 0.99606
Solute solvent energy with inscribed sphere cutoff reweighted average= -14.6777 kcal/mol
Solute-solvent energy contributions: 0.11421E+02 (1/r**12) -0.19438E+02 (1/r**6) -0.68203E+01 (1/r) kcal/mol
Pressure= -0.958111E+02 atm Virial sum= 0.410958E+03 kcal/mol/A Solute virial sum= -0.103326E-11 kcal/mol/A
Virial sum components= 0.136107E+03 0.121119E+03 0.153732E+03
Solute virial sum components: -0.969622E-12 -0.130290E-12 0.666541E-13
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1220
The solute has been perturbed 3125 times moved 2171 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.09 max/3 at 0.16 max/5 at 0.27
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.438
Testing for solvents not moved in 37 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 27 (for solvent 12)
The smallest, largest and mean solvent acceptance rates= 0.10480 0.35038 0.21730
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.043893 A ; 1.65548 degrees
The total displacement of the solvent system= 17.283108 A
The average solvent displacement square= 1.382897 A**2
The average total solvent displacement= 1.071579 A SD= 0.484371 A
The minimum and maximum total solvent displacements= 0.166265 2.817759 A
Average translational correlation between successive solvent moves= -0.17400
The acceptance-rate * average displacement**2= 0.000442 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.017359 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.99546E-05 0.90433E-05 0.75491E-05
Number of crossing to neighboring cells in the current run:
0 16 45 100 76 20 41 50 29 17
17 36 22 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.73363 0.99816 ( -42.03 57.19 deg)
Average solvent orientational correlation between start and end= 0.73927 +/- 0.27104 ( 42.36 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1080E+02 0.1818E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3425E+01 0.3581E+01 0.3510E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.7397E+05 0.5188E+06 kcal/mol
The oldest position is 6737 configurations old for solvent 12 probability of getting stuck= 0.815E-01
N= 130000 E=-.2076358E+04 <E>= -2054.84 Emn= -2134.3 ( 105K) Emx= -1978.9 ( 28K) Us= -14.73 a=0.70 m= 0 MOV A
N= 140000 E=-.2101247E+04 <E>= -2056.65 Emn= -2134.3 ( 105K) Emx= -1978.9 ( 28K) Us= -14.55 a=0.70 m= 0 MOV R
N= 150000 E=-.2071883E+04 <E>= -2058.58 Emn= -2134.3 ( 105K) Emx= -1978.9 ( 28K) Us= -14.42 a=0.70 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.49375E+01 kcal/mol
Solute-solvent energy= -14.4238 SD= 1.6758 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -14.2324 SD= 1.69 kcal/mol Correlation coefficient= 0.99713
Solute solvent energy with inscribed sphere cutoff reweighted average= -14.2769 kcal/mol
Solute-solvent energy contributions: 0.11211E+02 (1/r**12) -0.19305E+02 (1/r**6) -0.63297E+01 (1/r) kcal/mol
Pressure= 0.143377E+02 atm Virial sum= 0.379618E+03 kcal/mol/A Solute virial sum= -0.546154E-12 kcal/mol/A
Virial sum components= 0.124685E+03 0.110308E+03 0.144625E+03
Solute virial sum components: -0.142588E-13 -0.259266E-12 -0.272629E-12
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1479
The solute has been perturbed 3750 times moved 2628 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.09 max/3 at 0.18 max/5 at 0.27
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.438
Testing for solvents not moved in 38 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 37 (for solvent 102)
The smallest, largest and mean solvent acceptance rates= 0.10994 0.34331 0.21667
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.2 A
The average translational and rotational displacements per solvent step= 0.037970 A ; 1.41474 degrees
The total displacement of the solvent system= 18.259159 A
The average solvent displacement square= 1.543504 A**2
The average total solvent displacement= 1.118514 A SD= 0.540768 A
The minimum and maximum total solvent displacements= 0.157076 3.738024 A
Average translational correlation between successive solvent moves= -0.17593
The acceptance-rate * average displacement**2= 0.000330 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.014966 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.83885E-05 0.79218E-05 0.69867E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.84449E-05 0.78846E-05 0.69867E-05
Number of crossing to neighboring cells in the current run:
0 65 81 202 154 53 78 75 61 33
30 69 65 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99228 0.99993 ( -56.85 57.29 deg)
Average solvent orientational correlation between start and end= 0.74306 +/- 0.27008 ( 42.57 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.9268E+01 0.1624E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2962E+01 0.3019E+01 0.2933E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.6347E+05 0.4636E+06 kcal/mol
The oldest position is 6771 configurations old for solvent 197 probability of getting stuck= 0.836E-01
N= 160000 E=-.2106369E+04 <E>= -2060.61 Emn= -2134.3 ( 105K) Emx= -1978.9 ( 28K) Us= -14.28 a=0.70 m= 0 MOV A
N= 170000 E=-.2111462E+04 <E>= -2063.43 Emn= -2137.0 ( 168K) Emx= -1978.9 ( 28K) Us= -14.12 a=0.71 m= 0 MOV A
N= 175000 E=-.2137183E+04 <E>= -2065.26 Emn= -2145.4 ( 173K) Emx= -1978.9 ( 28K) Us= -14.08 a=0.71 m= 0 MOV R
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.49375E+01 kcal/mol
Solute-solvent energy= -14.0845 SD= 1.8094 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.8888 SD= 1.83 kcal/mol Correlation coefficient= 0.99775
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.9571 kcal/mol
Solute-solvent energy contributions: 0.10737E+02 (1/r**12) -0.18941E+02 (1/r**6) -0.58807E+01 (1/r) kcal/mol
Pressure= 0.922679E+02 atm Virial sum= 0.357445E+03 kcal/mol/A Solute virial sum= -0.475219E-13 kcal/mol/A
Virial sum components= 0.117806E+03 0.102337E+03 0.137302E+03
Solute virial sum components: -0.119232E-12 -0.825683E-13 0.154279E-12
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1728
The solute has been perturbed 4375 times moved 3110 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.08 max/3 at 0.18 max/5 at 0.27
Maximum of Pacc*|r| at |r|= 0.172 Maximum of Pacc*|r|**2 at |r|= 0.438
Testing for solvents not moved in 38 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 32 (for solvent 185)
The smallest, largest and mean solvent acceptance rates= 0.12016 0.31909 0.21501
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.031513 A ; 1.16720 degrees
The total displacement of the solvent system= 19.413723 A
The average solvent displacement square= 1.744873 A**2
The average total solvent displacement= 1.192370 A SD= 0.568443 A
The minimum and maximum total solvent displacements= 0.263325 3.960073 A
Average translational correlation between successive solvent moves= -0.17535
The acceptance-rate * average displacement**2= 0.000226 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.012393 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.83218E-05 0.79551E-05 0.72395E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.81968E-05 0.77614E-05 0.72396E-05
Number of crossing to neighboring cells in the current run:
0 96 105 225 230 90 97 100 81 45
42 97 107 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.67239 0.99982 ( -38.53 57.29 deg)
Average solvent orientational correlation between start and end= 0.73450 +/- 0.27051 ( 42.08 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.5945E+01 0.1342E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2382E+01 0.2521E+01 0.2509E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4072E+05 0.3831E+06 kcal/mol
The oldest position is 8248 configurations old for solvent 189 probability of getting stuck= 0.170E-01
N= 180000 E=-.2155965E+04 <E>= -2067.47 Emn= -2161.7 ( 179K) Emx= -1978.9 ( 28K) Us= -14.04 a=0.71 m= 0 MOV A
N= 190000 E=-.2143983E+04 <E>= -2070.96 Emn= -2161.7 ( 179K) Emx= -1978.9 ( 28K) Us= -13.98 a=0.72 m= 0 MOV A
N= 200000 E=-.2137990E+04 <E>= -2073.68 Emn= -2161.7 ( 179K) Emx= -1978.9 ( 28K) Us= -13.88 a=0.72 m= 0 MOV A
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.49375E+01 kcal/mol
Solute-solvent energy= -13.8772 SD= 1.8102 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.6733 SD= 1.83 kcal/mol Correlation coefficient= 0.99773
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.7565 kcal/mol
Solute-solvent energy contributions: 0.10329E+02 (1/r**12) -0.18560E+02 (1/r**6) -0.56459E+01 (1/r) kcal/mol
Pressure= 0.140457E+03 atm Virial sum= 0.343734E+03 kcal/mol/A Solute virial sum= 0.118411E-12 kcal/mol/A
Virial sum components= 0.127330E+03 0.836934E+02 0.132711E+03
Solute virial sum components: 0.427782E-13 -0.725546E-13 0.148187E-12
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 1948
The solute has been perturbed 5000 times moved 3602 times
Maximum solvent acceptance rate= 1.000 at stepsize 0.01 max/2 at 0.08 max/3 at 0.16 max/5 at 0.27
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.295
Testing for solvents not moved in 38 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000093
Largest number of successive rejections= 30 (for solvent 157)
The smallest, largest and mean solvent acceptance rates= 0.12928 0.32329 0.21367
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.027334 A ; 1.01455 degrees
The total displacement of the solvent system= 20.374710 A
The average solvent displacement square= 1.921893 A**2
The average total solvent displacement= 1.257252 A SD= 0.584131 A
The minimum and maximum total solvent displacements= 0.226367 3.996450 A
Average translational correlation between successive solvent moves= -0.17589
The acceptance-rate * average displacement**2= 0.000169 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.010717 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.81149E-05 0.72772E-05 0.75678E-05
Solvent diffusion slope (fitted) on last 2/3rd, last half, last 1/3rd of the run= 0.79887E-05 0.72697E-05 0.75678E-05
Number of crossing to neighboring cells in the current run:
0 96 108 265 304 136 143 172 124 81
58 147 162 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.86402 0.99908 ( -49.50 57.24 deg)
Average solvent orientational correlation between start and end= 0.69027 +/- 0.31137 ( 39.55 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.5066E+01 0.1147E+02
Solute, solvent mass= 75.0677 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.2193E+01 0.2198E+01 0.2161E+01
Solute, solvent moments of inertia= 0.1327E+06 0.2032E+06 0.3120E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.3469E+05 0.3274E+06 kcal/mol
The oldest position is 8523 configurations old for solvent 157 probability of getting stuck= 0.143E-01
Current number of blocks for error estimate calculation= 2
Energy Number of block averages saved= 2 Number of block skipped= 0 block size= 100000 MC steps
Energy 2*sd= 63.3547 block size= 100000 nup= 1 ndown= 1 nrun= 2 ???
Vir. sum Number of block averages saved= 2 Number of block skipped= 0 block size= 100000 MC steps
Vir. sum 2*sd= 182.0521 block size= 100000 nup= 1 ndown= 1 nrun= 2 ???
Average from 100001 to 200000 : <U>= -0.2105354E+04 <Uslt>= -0.1285747E+02
Average from 100001 to 200000 : <Uslt(12,6,1)>= 0.9159962E+01 -0.1765459E+02 -0.4362844E+01
Energy block averages: * Heat capacity: o
+* o+
+ +
+ +
+ +
-0.2047E+04+ + 0.4095E+02
+ +
+ +
+ +
+ +
-0.2054E+04+ + 0.3860E+02
+ +
+ +
+ +
+ +
-0.2060E+04+ + 0.3625E+02
+ +
+ +
+ +
+ +
-0.2067E+04+ + 0.3390E+02
+ +
+ +
+ +
+ +
-0.2073E+04+ + 0.3155E+02
+ +
+ +
+ +
+ +
-0.2080E+04+ + 0.2920E+02
+ +
+ +
+ +
+ +
-0.2086E+04+ + 0.2685E+02
+ +
+ +
+ +
+ +
-0.2093E+04+ + 0.2450E+02
+ +
+ +
+ +
+ +
-0.2099E+04+ + 0.2215E+02
+ +
+ +
+ +
+ +
-0.2106E+04+o *+ 0.1980E+02
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.110E+06 0.120E+06 0.130E+06 0.140E+06 0.151E+06 0.161E+06 0.171E+06 0.181E+06 0.191E+06 0.201E+06
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ *+
+ +
+ +
0.1800E+01+ + 0.9500E+00
+ +
+ * +
+ +
+ +
0.1600E+01+ + 0.9000E+00
+o +
+ * +
+ +
+ +
0.1400E+01+ o + 0.8500E+00
+ * +
+ +
+ +
+ o +
0.1200E+01+ + 0.8000E+00
+ * +
+ +
+ o +
+ +
0.1000E+01+ + 0.7500E+00
+ o +
+ * o o +
+ +
+ +
0.8000E+00+ + 0.7000E+00
+ o+
+ +
+ * +
+ +
0.6000E+00+ + 0.6500E+00
+ +
+ +
+ +
+ +
0.4000E+00+ + 0.6000E+00
+* +
+ +
+ +
+ +
0.2000E+00+ + 0.5500E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.5000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.250E+05 0.427E+05 0.604E+05 0.780E+05 0.957E+05 0.113E+06 0.131E+06 0.149E+06 0.166E+06 0.184E+06 0.202E+06
Checkpoint file is saved on file glycine.2.ckp at Nmc= 200000
+++++ Run number is incremented to 3
Current coordinates are saved on file glycine.3.crd
Date: Tue May 25 14:29:41 2021
Unix hostname: lc02a30
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 1 seconds
MMC> Input line 6 : ! Run 100000 more steps
MMC> Input line 7 : STOP
Basic self test passed (is= 1 Nmc= 200000) Edev= 0.455E-12
Date: Tue May 25 14:29:41 2021
Unix hostname: lc02a30
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 1 seconds
+++++ Closing unit 11
Normal termination at nMC= 200000