changes to integrate USER-BOCS into LAMMPS and to closer follow the LAMMPS programming/documentation style
This commit is contained in:
Axel Kohlmeyer
@ -122,6 +122,7 @@ Package, Description, Doc page, Example, Library
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Package, Description, Doc page, Example, Library
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"USER-ATC"_#USER-ATC, atom-to-continuum coupling, "fix atc"_fix_atc.html, USER/atc, int
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"USER-AWPMD"_#USER-AWPMD, wave-packet MD, "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, int
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"USER-BOCS"_#USER-BOCS, BOCS bottom up coarse graining, "fix bocs"_fix_bocs.html, USER/bocs, -
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"USER-CGDNA"_#USER-CGDNA, coarse-grained DNA force fields, src/USER-CGDNA/README, USER/cgdna, -
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"USER-CGSDK"_#USER-CGSDK, SDK coarse-graining model, "pair_style lj/sdk"_pair_sdk.html, USER/cgsdk, -
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"USER-COLVARS"_#USER-COLVARS, collective variables library, "fix colvars"_fix_colvars.html, USER/colvars, int
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@ -1625,6 +1626,43 @@ examples/USER/awpmd :ul
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:line
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USER-BOCS package :link(USER-BOCS),h4
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[Contents:]
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This package provides "fix bocs"_fix_bocs.html, a modified version
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of "fix npt"_fix_nh.html which includes the pressure correction to
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the barostat as outlined in:
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N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
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accurately describe the structure, pressure, and compressibility of
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molecular liquids," J. Chem. Phys. 143, 243148 (2015).
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[Authors:] Nicholas J. H. Dunn and Michael R. DeLyser (The Pennsylvania State University)
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[Install or un-install:]
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make yes-user-bocs
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make machine :pre
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make no-user-bocs
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make machine :pre
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[Supporting info:]
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The USER-BOCS user package for LAMMPS is part of the BOCS software package:
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"https://github.com/noid-group/BOCS"_https://github.com/noid-group/BOCS
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See the following reference for information about the entire package:
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Dunn, NJH; Lebold, KM; DeLyser, MR; Rudzinski, JF; Noid, WG.
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"BOCS: Bottom-Up Open-Source Coarse-Graining Software."
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J. Phys. Chem. B. 122, 13, 3363-3377 (2018).
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Example inputs are in the examples/USER/bocs folder.
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:line
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USER-CGDNA package :link(USER-CGDNA),h4
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[Contents:]
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@ -84,6 +84,10 @@ the examples. For the last argument in the command, you should put
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XXXX_press, where XXXX is the ID given to the fix bocs command (in the
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example, the ID of the fix bocs command is 1 ).
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This fix is part of the USER-BOCS package. It is only enabled if
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LAMMPS was built with that package. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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[Related:]
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For more details about the pressure correction and the entire BOCS software
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@ -20,6 +20,7 @@ Fixes :h1
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fix_ave_time
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fix_aveforce
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fix_balance
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fix_bocs
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fix_bond_break
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fix_bond_create
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fix_bond_swap
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@ -135,6 +135,7 @@ fix_ave_histo.html
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fix_ave_time.html
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fix_aveforce.html
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fix_balance.html
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fix_bocs.html
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fix_bond_break.html
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fix_bond_create.html
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fix_bond_swap.html
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@ -57,7 +57,7 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
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molecule mpiio mscg opt peri poems \
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python qeq reax replica rigid shock snap srd voronoi
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PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \
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PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
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user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
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user-intel user-lb user-manifold user-meamc user-meso \
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user-mgpt user-misc user-molfile \
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@ -16,16 +16,4 @@ Dunn, NJH; Lebold, KM; DeLyser, MR; Rudzinski, JF; Noid, WG.
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"BOCS: Bottom-Up Open-Source Coarse-Graining Software."
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J. Phys. Chem. B. 122, 13, 3363-3377 (2018).
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Along with the source code files, the following files have been included
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(in the /bocs/ directory):
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methanol.lmp
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methanol.data
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lammps_nb_MET-MET.table
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methanol.lmp is the input file for LAMMPS.
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methanol.data contains the positions of 968 CG methanol molecules. It is
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read in by methanol.lmp
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lammps_nb_MET-MET.table contains the pairwise nonbonded force calculated
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via the Multi-Scale Coarse-Graining method.
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Example inputs are in the examples/USER/bocs folder.
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@ -1,6 +0,0 @@
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This folder contains the files to run a NPT simulation of 1 site CG methanol
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while employing a correction to the barostat.
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The pair force was computed via the Multi-Scale Coarse-Graining method.
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The resulting model was then iteratively pressure matched.
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The model accurately reproduces both structural (RDF) and thermodynamic
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(Pressure-Volume EoS) properties of the underlying OPLS-AA model of methanol.
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File diff suppressed because it is too large
Load Diff
@ -1,991 +0,0 @@
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LAMMPS Description
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968 atoms
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0 bonds
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0 angles
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0 dihedrals
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0 impropers
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1 atom types
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0 bond types
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0 angle types
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0 dihedral types
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0 40.4635 xlo xhi
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0 40.4635 ylo yhi
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0 40.4635 zlo zhi
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Masses
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1 32.0424
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Atoms
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1 1 36.39 8.05 27.55
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2 1 18.38 15.72 26.03
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3 1 3.52 1.77 23.57
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4 1 31.09 11.38 12.17
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5 1 13.3 34.8 2.89
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||||
6 1 1.72 38.55 10.36
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7 1 38.6 23.16 6.19
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8 1 0.74 33.21 0.17
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||||
9 1 26.97 9.53 11.24
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||||
10 1 31.68 12.19 17.04
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11 1 15.19 9.06 0.2
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||||
12 1 34.39 20.63 35.71
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||||
13 1 21.79 4.93 6.49
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||||
14 1 28.08 33.01 24.51
|
||||
15 1 37.03 20.52 32.9
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||||
16 1 32.69 20 30.11
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||||
17 1 23.77 38.59 18.79
|
||||
18 1 16.01 2.31 20.15
|
||||
19 1 5.65 15.5 28.5
|
||||
20 1 8.35 17.35 20.48
|
||||
21 1 31.24 24.68 27.4
|
||||
22 1 29.41 16.64 19.79
|
||||
23 1 37.42 31.93 26.68
|
||||
24 1 18.76 39.06 30.68
|
||||
25 1 22.97 35 20.81
|
||||
26 1 39.47 18.28 29.6
|
||||
27 1 34.37 19.4 0.17
|
||||
28 1 5.94 9.53 10.95
|
||||
29 1 11.45 38.44 14.64
|
||||
30 1 39.57 11.04 1.57
|
||||
31 1 25.91 20.97 12.79
|
||||
32 1 36.3 22.1 1.68
|
||||
33 1 21.87 22.49 3.43
|
||||
34 1 5.77 18.66 3.97
|
||||
35 1 7 7.59 18.42
|
||||
36 1 39.76 27.63 17.98
|
||||
37 1 10.26 23.18 5.11
|
||||
38 1 23.23 21.37 17.38
|
||||
39 1 7.47 37.37 5.57
|
||||
40 1 0.73 21.6 14.78
|
||||
41 1 2.27 30.22 14.93
|
||||
42 1 7.39 28.22 14.88
|
||||
43 1 27.48 1.11 25.02
|
||||
44 1 8.37 13.19 14.64
|
||||
45 1 7.11 33.57 0.65
|
||||
46 1 34.19 35.11 3.17
|
||||
47 1 7.52 3.2 20.33
|
||||
48 1 1.02 17.69 37.85
|
||||
49 1 8.59 6.21 10.26
|
||||
50 1 2.89 16.81 30.02
|
||||
51 1 27.05 9.07 32.8
|
||||
52 1 12.32 14.79 21.11
|
||||
53 1 26.63 22.69 16.75
|
||||
54 1 31.6 2.79 20.45
|
||||
55 1 35.11 0.74 12.16
|
||||
56 1 29.71 31.23 37.63
|
||||
57 1 38.22 19.02 18.12
|
||||
58 1 10.95 17.4 0.39
|
||||
59 1 1.65 19.87 6.67
|
||||
60 1 5.15 1.94 14.61
|
||||
61 1 8.2 31.43 15.72
|
||||
62 1 0.55 20.85 2.45
|
||||
63 1 15.27 31.74 0.33
|
||||
64 1 17.9 9.84 23.87
|
||||
65 1 1.46 8.39 19.24
|
||||
66 1 37.79 25.11 12.24
|
||||
67 1 14.11 27.19 30.7
|
||||
68 1 29.39 24.12 38.92
|
||||
69 1 39.15 20.32 39.86
|
||||
70 1 11.79 11.38 30.6
|
||||
71 1 29.87 30.18 32.5
|
||||
72 1 11.06 37.8 30.18
|
||||
73 1 20.11 4.59 35.57
|
||||
74 1 37.19 27.23 1.44
|
||||
75 1 18.83 26.13 35.26
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||||
76 1 29.27 7.86 36.75
|
||||
77 1 34.83 29.59 37.82
|
||||
78 1 22.16 34.68 25.27
|
||||
79 1 5.95 14.65 25.55
|
||||
80 1 -0.04 3.48 29.91
|
||||
81 1 14.69 6.75 38.06
|
||||
82 1 16.8 23.69 3.14
|
||||
83 1 14.52 38.72 21.61
|
||||
84 1 37.36 15.13 27.98
|
||||
85 1 29.79 17.03 27.55
|
||||
86 1 21.01 0.39 0.9
|
||||
87 1 35.3 6.45 14.41
|
||||
88 1 13.74 34.69 10.01
|
||||
89 1 13.83 7.92 31.88
|
||||
90 1 26.88 37.81 22.36
|
||||
91 1 31.76 7.34 10.03
|
||||
92 1 11.98 37.49 19.61
|
||||
93 1 29.19 31.74 20.69
|
||||
94 1 39.15 10.97 21.06
|
||||
95 1 1.47 5 22.21
|
||||
96 1 -0.1 1.33 16.26
|
||||
97 1 34.74 34.78 30.66
|
||||
98 1 22.09 26.78 2.27
|
||||
99 1 36.58 34.8 16.19
|
||||
100 1 19.09 24.88 15.75
|
||||
101 1 2.21 31.42 38.32
|
||||
102 1 28.02 8.18 29.77
|
||||
103 1 15.99 16.78 17.61
|
||||
104 1 32.43 12.2 35.3
|
||||
105 1 26.54 38.8 30.88
|
||||
106 1 35.58 22.23 18.31
|
||||
107 1 28.3 30.81 2.96
|
||||
108 1 8.95 32.9 9.02
|
||||
109 1 28.51 30.02 29.39
|
||||
110 1 13 5.35 34.26
|
||||
111 1 37.9 36.79 1.37
|
||||
112 1 12.78 1.99 40.66
|
||||
113 1 21.19 34.55 17.45
|
||||
114 1 10.5 20 5.07
|
||||
115 1 16.19 21.64 18.49
|
||||
116 1 14.62 26.41 19.88
|
||||
117 1 27.97 2.89 28.03
|
||||
118 1 29.44 14.35 39.04
|
||||
119 1 2.29 24.16 33.8
|
||||
120 1 39.22 15.81 32.02
|
||||
121 1 7.31 19.66 18.18
|
||||
122 1 27.67 7.98 15.53
|
||||
123 1 31.23 4.04 33
|
||||
124 1 29.52 39.44 28.71
|
||||
125 1 30.86 20.28 15.84
|
||||
126 1 32.25 7.44 19.79
|
||||
127 1 34.68 15.68 1.18
|
||||
128 1 16.58 27.98 27.97
|
||||
129 1 32.27 24.24 15.82
|
||||
130 1 3.86 6.57 39.8
|
||||
131 1 9.1 2.88 13.12
|
||||
132 1 17.84 27.8 11.79
|
||||
133 1 4.77 10.88 6.75
|
||||
134 1 16.58 24.21 24.5
|
||||
135 1 10.17 19.31 38.32
|
||||
136 1 6.27 7.81 36.44
|
||||
137 1 34.76 37.89 29.76
|
||||
138 1 40.99 38.22 35.21
|
||||
139 1 25.04 21.79 36.88
|
||||
140 1 4.78 15.35 16.44
|
||||
141 1 19.24 5.77 40.18
|
||||
142 1 13.59 11.27 37.14
|
||||
143 1 1.61 23.83 39.61
|
||||
144 1 6.02 33.07 3.77
|
||||
145 1 0.85 7.4 35.42
|
||||
146 1 6.47 40.34 4.65
|
||||
147 1 16.45 36.52 15.44
|
||||
148 1 19.58 9.5 1.64
|
||||
149 1 1.36 1.72 35.53
|
||||
150 1 11.74 5.48 4.98
|
||||
151 1 25.45 40.36 15.44
|
||||
152 1 19.09 0.74 36.18
|
||||
153 1 31.78 37.98 1.84
|
||||
154 1 23.26 18.47 38.56
|
||||
155 1 7.29 22.87 25.86
|
||||
156 1 2.36 7.83 8.78
|
||||
157 1 39.61 25.94 21.12
|
||||
158 1 7.78 18.97 25.29
|
||||
159 1 36.56 19.61 26.7
|
||||
160 1 4.64 12.06 19.9
|
||||
161 1 21.05 33.08 0.87
|
||||
162 1 33.93 22.87 39.71
|
||||
163 1 33.62 29.48 20.83
|
||||
164 1 0.64 18.79 9.52
|
||||
165 1 27.53 16.7 22.51
|
||||
166 1 17.66 9.84 14.61
|
||||
167 1 31.23 22.44 24.98
|
||||
168 1 39.3 34.88 11.03
|
||||
169 1 24.01 10.56 0.09
|
||||
170 1 15.81 33.44 18.52
|
||||
171 1 19.92 30.61 19.25
|
||||
172 1 16.49 3.95 38.28
|
||||
173 1 18.6 38.87 24.98
|
||||
174 1 33.04 25.55 8.57
|
||||
175 1 16.9 35.09 22.94
|
||||
176 1 15.18 6.74 2.33
|
||||
177 1 40.54 12.58 31.65
|
||||
178 1 21.21 37.62 14.35
|
||||
179 1 33.52 38.19 14.89
|
||||
180 1 22.06 12.49 29.81
|
||||
181 1 19.49 29.03 2.52
|
||||
182 1 26.97 18.55 38.45
|
||||
183 1 24.1 11.86 17.22
|
||||
184 1 12.02 0.55 10.39
|
||||
185 1 3.8 35.94 19.94
|
||||
186 1 8.31 14.31 37.4
|
||||
187 1 29.03 8.28 22.92
|
||||
188 1 18.92 0.22 27.87
|
||||
189 1 26.79 24.9 24.62
|
||||
190 1 36.59 18.86 21.13
|
||||
191 1 33.06 13.58 30.17
|
||||
192 1 32.37 2.02 39.69
|
||||
193 1 22.65 25.97 32.59
|
||||
194 1 21.81 38.04 33.85
|
||||
195 1 36.82 37.68 19.22
|
||||
196 1 32.48 31.43 33.66
|
||||
197 1 8.75 36.66 20.34
|
||||
198 1 14.88 15.11 28.76
|
||||
199 1 22.83 28.55 29.5
|
||||
200 1 2.98 12.06 2.88
|
||||
201 1 3.01 37 6.91
|
||||
202 1 14.79 16.69 3.66
|
||||
203 1 12.62 38.28 0.97
|
||||
204 1 40.07 21.27 25.25
|
||||
205 1 34.58 6.14 39.48
|
||||
206 1 11.51 30.52 33.53
|
||||
207 1 32.22 9.28 30.52
|
||||
208 1 0.7 4.01 38.87
|
||||
209 1 32.66 39.86 36.84
|
||||
210 1 27.34 34.57 21.76
|
||||
211 1 13.7 23.12 8.34
|
||||
212 1 28 9.71 6.29
|
||||
213 1 31.69 26.39 38.19
|
||||
214 1 2.04 20.93 36.95
|
||||
215 1 30.31 26.61 12.31
|
||||
216 1 25.37 20.63 9.4
|
||||
217 1 16.29 5.62 14.04
|
||||
218 1 1.36 1.95 4.97
|
||||
219 1 38.75 26.8 5.62
|
||||
220 1 40.28 29.89 12.27
|
||||
221 1 0.52 31.22 7.58
|
||||
222 1 15.64 21.64 14.71
|
||||
223 1 10.11 28.8 9.67
|
||||
224 1 19.03 37.3 38.87
|
||||
225 1 12.07 6.46 19.25
|
||||
226 1 36.22 21.11 15.02
|
||||
227 1 12.49 15.69 7.21
|
||||
228 1 25.2 30.8 19.71
|
||||
229 1 8.24 35.22 23.02
|
||||
230 1 9.94 4.1 1.86
|
||||
231 1 4.31 19.07 26.23
|
||||
232 1 22.03 19.99 14.19
|
||||
233 1 30.84 5.24 2.75
|
||||
234 1 35.51 30.52 32.3
|
||||
235 1 3.88 20.41 39.48
|
||||
236 1 30.86 0.39 31.56
|
||||
237 1 25.91 27.12 39.04
|
||||
238 1 33.39 5.37 4.51
|
||||
239 1 20.58 28.33 37.53
|
||||
240 1 11.83 21.81 39.11
|
||||
241 1 39.94 5.2 5.73
|
||||
242 1 29.89 33.21 15.44
|
||||
243 1 23.42 15.38 30.98
|
||||
244 1 28.66 11.56 16.13
|
||||
245 1 16.74 20.43 21.72
|
||||
246 1 9.31 0.26 22.42
|
||||
247 1 4.38 37.78 14.12
|
||||
248 1 13.86 4.65 16.99
|
||||
249 1 6.72 27.43 8.14
|
||||
250 1 33.45 18.74 19.98
|
||||
251 1 17.34 14.55 35.57
|
||||
252 1 14.21 37.39 28.76
|
||||
253 1 26.29 29.06 22.26
|
||||
254 1 36.52 26.18 15.62
|
||||
255 1 17.6 8.81 10.14
|
||||
256 1 21.95 25.19 17.69
|
||||
257 1 17.4 7.46 18.59
|
||||
258 1 6.15 29.7 35.99
|
||||
259 1 9.73 37.39 24.96
|
||||
260 1 28.58 28.21 36.19
|
||||
261 1 8.24 13.72 32.2
|
||||
262 1 13.25 34.6 22.71
|
||||
263 1 38.58 7.98 10.3
|
||||
264 1 18.29 29.75 23.51
|
||||
265 1 3.74 13.22 31.05
|
||||
266 1 30.78 0.7 24.57
|
||||
267 1 24.5 12.94 10.81
|
||||
268 1 33.88 26.44 1.96
|
||||
269 1 29.92 22.6 9.59
|
||||
270 1 15.87 21.94 33.44
|
||||
271 1 23.63 8.41 10.95
|
||||
272 1 26.53 0.01 7.58
|
||||
273 1 33.88 8.73 2.52
|
||||
274 1 39.74 31.46 36.87
|
||||
275 1 13.28 39.54 37
|
||||
276 1 24.74 35.41 32.14
|
||||
277 1 17.3 34.32 6.85
|
||||
278 1 24.43 13.36 5.63
|
||||
279 1 31.23 17.12 7.11
|
||||
280 1 15.58 37.85 34.06
|
||||
281 1 25.93 38.17 3.13
|
||||
282 1 31.84 34.34 39.67
|
||||
283 1 14.41 17.74 14.43
|
||||
284 1 9.4 1.78 29.53
|
||||
285 1 8.29 29.61 6.81
|
||||
286 1 7.13 17.36 -0.19
|
||||
287 1 38.04 19.52 11.25
|
||||
288 1 34.87 32.77 38.75
|
||||
289 1 27.18 22.49 5.69
|
||||
290 1 29.69 27.11 20.29
|
||||
291 1 25.23 2.22 39.75
|
||||
292 1 35.8 17.1 36.09
|
||||
293 1 20.53 17.67 35.47
|
||||
294 1 23.41 31.36 2.24
|
||||
295 1 25.17 20.09 29.2
|
||||
296 1 0.32 9.28 39.74
|
||||
297 1 22.49 18.77 29.89
|
||||
298 1 38.64 0.85 39.43
|
||||
299 1 18.55 5.87 9.15
|
||||
300 1 35.21 28.69 25.76
|
||||
301 1 39.24 15.68 6.36
|
||||
302 1 5.91 13.29 3.92
|
||||
303 1 0.5 21.25 21.62
|
||||
304 1 34.39 9.43 18.59
|
||||
305 1 22.7 1.03 8.79
|
||||
306 1 40.15 16.25 24.87
|
||||
307 1 16.52 13.69 10.25
|
||||
308 1 6.88 36.77 39.57
|
||||
309 1 11.95 37.1 7.59
|
||||
310 1 19.49 26.66 9.76
|
||||
311 1 36.34 29.89 29.31
|
||||
312 1 18.76 35.75 12.72
|
||||
313 1 23.15 38.68 4.96
|
||||
314 1 10.78 17.11 34.38
|
||||
315 1 13.58 14.89 0.34
|
||||
316 1 4.73 33.88 32.41
|
||||
317 1 12.68 29.51 17.07
|
||||
318 1 9.45 27 4.98
|
||||
319 1 29.02 19.27 6.45
|
||||
320 1 19.09 36.35 19.84
|
||||
321 1 23.13 6.75 19.78
|
||||
322 1 8.02 34.1 26.95
|
||||
323 1 26.03 14.18 1.57
|
||||
324 1 15.01 34.16 28.32
|
||||
325 1 28.71 36.53 15.08
|
||||
326 1 9.64 13.94 24.05
|
||||
327 1 1.24 36.96 30.41
|
||||
328 1 15.44 31.39 4.77
|
||||
329 1 25.72 14.42 38.01
|
||||
330 1 7.35 31.84 12.61
|
||||
331 1 32.33 16.79 3.07
|
||||
332 1 15.86 0.39 8.39
|
||||
333 1 27.69 7.32 25.74
|
||||
334 1 27.77 1.17 4.96
|
||||
335 1 29.38 26.68 23.48
|
||||
336 1 14.95 3.41 2.13
|
||||
337 1 2.45 38.8 17.54
|
||||
338 1 9.18 27.58 31.12
|
||||
339 1 36.62 15.23 23.66
|
||||
340 1 12.23 30.74 10.85
|
||||
341 1 12.87 0.23 24.05
|
||||
342 1 33.85 35.75 19.95
|
||||
343 1 36.36 30.35 13.94
|
||||
344 1 38.11 8.15 5.49
|
||||
345 1 15.58 1.29 29.89
|
||||
346 1 25.95 30.47 39.19
|
||||
347 1 27.69 15.5 13.37
|
||||
348 1 25.48 13.7 25.29
|
||||
349 1 0.72 39.53 4.41
|
||||
350 1 8.75 15.21 5.79
|
||||
351 1 10.49 26.46 27.25
|
||||
352 1 16.9 20.08 26.58
|
||||
353 1 3.95 4.33 20.25
|
||||
354 1 18.03 7.66 31.87
|
||||
355 1 21.35 2.88 17.26
|
||||
356 1 32.92 22.68 6.56
|
||||
357 1 21.72 4.62 12.02
|
||||
358 1 37.6 6.04 25.2
|
||||
359 1 22.22 23.78 7.36
|
||||
360 1 12.53 19.53 10.6
|
||||
361 1 17.87 26.05 19.32
|
||||
362 1 20.94 30.75 31.23
|
||||
363 1 22.33 11.87 35.79
|
||||
364 1 28.54 6.88 10.52
|
||||
365 1 29.58 26.13 8.56
|
||||
366 1 19.06 24.2 21.73
|
||||
367 1 25.05 38.41 26.91
|
||||
368 1 18.66 40.35 4.69
|
||||
369 1 11.87 6.75 12.72
|
||||
370 1 17.99 11.82 37.79
|
||||
371 1 8.97 24.7 0.61
|
||||
372 1 26.89 1.52 31.33
|
||||
373 1 6.88 22.51 14.06
|
||||
374 1 29.51 3.87 13.35
|
||||
375 1 0.95 14.53 10
|
||||
376 1 26.43 31.54 11.63
|
||||
377 1 6.1 35.16 11.28
|
||||
378 1 10.2 15.91 28.7
|
||||
379 1 13.24 25.67 24.3
|
||||
380 1 34.5 3.91 20.22
|
||||
381 1 22.48 2.17 5.2
|
||||
382 1 24.26 16.15 11.3
|
||||
383 1 20.63 32.57 27.3
|
||||
384 1 39.95 6.81 1.05
|
||||
385 1 24.38 34.78 38.27
|
||||
386 1 4.63 23.56 0.55
|
||||
387 1 33.5 8.38 36.97
|
||||
388 1 5.76 27.14 12.06
|
||||
389 1 37.45 26.58 32.25
|
||||
390 1 2.8 8.96 32.35
|
||||
391 1 5.29 39.84 30.1
|
||||
392 1 29.2 26.49 31.18
|
||||
393 1 33.91 27.39 12.89
|
||||
394 1 3.37 14.19 39.34
|
||||
395 1 30.68 28.7 27
|
||||
396 1 2.59 18.45 19.38
|
||||
397 1 13.55 0.75 27.35
|
||||
398 1 3.82 20.12 16.1
|
||||
399 1 37.72 0.72 34.29
|
||||
400 1 23.85 3.32 19.46
|
||||
401 1 4.78 0.67 38.23
|
||||
402 1 22.78 23.26 38.6
|
||||
403 1 11.56 39.29 4.23
|
||||
404 1 21.38 32.45 5.39
|
||||
405 1 8.32 19.42 9.52
|
||||
406 1 28.43 31.07 17.8
|
||||
407 1 11.02 5.75 39.84
|
||||
408 1 27.36 36.71 7.62
|
||||
409 1 34.22 16.74 27.88
|
||||
410 1 3.22 22.01 27.42
|
||||
411 1 29.2 15.76 32.33
|
||||
412 1 25.29 23.44 2.2
|
||||
413 1 10.8 32.43 39.96
|
||||
414 1 32.2 1.41 4.44
|
||||
415 1 32.94 15.59 37.21
|
||||
416 1 6.8 8.08 0.84
|
||||
417 1 10.42 9.91 37.73
|
||||
418 1 1.18 31.39 3.93
|
||||
419 1 10.1 36.38 38.57
|
||||
420 1 32.89 26.96 35.07
|
||||
421 1 28.12 11.93 25.96
|
||||
422 1 4.9 29.15 -0.25
|
||||
423 1 2.21 27.99 3.72
|
||||
424 1 11.33 3.94 25.55
|
||||
425 1 3.3 30.26 10.78
|
||||
426 1 11.57 27.26 19.31
|
||||
427 1 21.79 32.67 13.3
|
||||
428 1 4.96 26.53 33.78
|
||||
429 1 33.41 32.87 18.46
|
||||
430 1 13.92 30.37 20.3
|
||||
431 1 16.91 3.5 11.57
|
||||
432 1 -0.06 4.42 34.05
|
||||
433 1 7.04 24.33 16.85
|
||||
434 1 28.66 11.93 19.73
|
||||
435 1 30.21 1.75 36.36
|
||||
436 1 3.91 6.2 6.26
|
||||
437 1 7.01 25.6 27.34
|
||||
438 1 34 1.06 18.12
|
||||
439 1 29.14 8.5 3.09
|
||||
440 1 40.13 23.52 16.94
|
||||
441 1 21.69 22.38 26.78
|
||||
442 1 18.44 32.85 39.84
|
||||
443 1 38.87 1.99 27.63
|
||||
444 1 10.47 12.02 33.68
|
||||
445 1 9.65 19.94 21.88
|
||||
446 1 25.04 8.12 27.89
|
||||
447 1 12.18 16.78 31.09
|
||||
448 1 38.31 8.2 30.6
|
||||
449 1 0.11 5.21 18.12
|
||||
450 1 23.48 7.88 38.7
|
||||
451 1 7.9 11.99 7.04
|
||||
452 1 2.09 34.5 8.64
|
||||
453 1 19 18.3 0.42
|
||||
454 1 37.94 18.06 15.21
|
||||
455 1 25.05 33.33 29.55
|
||||
456 1 33.74 37.88 34.54
|
||||
457 1 36.07 29.5 17.47
|
||||
458 1 27.7 13.54 10.46
|
||||
459 1 27.18 23.18 21.06
|
||||
460 1 17.49 2.04 23.22
|
||||
461 1 23.84 26.31 36.76
|
||||
462 1 31.08 32.24 24.92
|
||||
463 1 17.7 28.73 16.66
|
||||
464 1 1.59 15.5 18.04
|
||||
465 1 33.49 18.99 8.75
|
||||
466 1 1.19 8.43 28.01
|
||||
467 1 5.43 20.26 22.25
|
||||
468 1 23.3 5.31 15.05
|
||||
469 1 27.09 4.47 21.96
|
||||
470 1 26.61 27.48 28.83
|
||||
471 1 13 3.18 13.4
|
||||
472 1 36.09 34.56 10.58
|
||||
473 1 19.09 15.33 7.48
|
||||
474 1 12.94 18.16 22.07
|
||||
475 1 38.8 16.16 36.73
|
||||
476 1 16.73 39.94 -0.46
|
||||
477 1 3.64 12.56 9.42
|
||||
478 1 27.64 3.31 18.29
|
||||
479 1 15.58 12.36 4.52
|
||||
480 1 15.37 11.18 18.19
|
||||
481 1 37.52 11.23 14.94
|
||||
482 1 37.16 2.3 10.01
|
||||
483 1 36.19 9.86 21.99
|
||||
484 1 36.38 21.09 4.76
|
||||
485 1 38.15 12.94 25.35
|
||||
486 1 15.1 29.65 24.64
|
||||
487 1 16.54 29.12 38.85
|
||||
488 1 33.86 11.39 14.4
|
||||
489 1 27.99 18.55 9.87
|
||||
490 1 0.66 1.26 8.28
|
||||
491 1 29.89 33.84 29.75
|
||||
492 1 6.64 33.3 6.74
|
||||
493 1 31.47 0.39 11.25
|
||||
494 1 8.76 15.96 10.74
|
||||
495 1 39.6 15.8 21.04
|
||||
496 1 22.38 28.55 19.85
|
||||
497 1 25.87 6.23 5.4
|
||||
498 1 36.24 26.67 38.61
|
||||
499 1 23.05 8.79 7.01
|
||||
500 1 32.05 4.16 8.87
|
||||
501 1 35.3 13.36 38.03
|
||||
502 1 39.91 25.91 36.45
|
||||
503 1 32.17 17.27 31.82
|
||||
504 1 29.99 21.54 20.57
|
||||
505 1 9.39 0.57 34.17
|
||||
506 1 22.12 17.22 13.03
|
||||
507 1 15.23 16.27 24.39
|
||||
508 1 26.32 25.89 13.26
|
||||
509 1 39.25 3.46 1.34
|
||||
510 1 32.56 10.28 7.96
|
||||
511 1 25.76 14.8 34.79
|
||||
512 1 32.12 5.38 36.94
|
||||
513 1 17.74 15.37 14.87
|
||||
514 1 21.93 3.26 25.26
|
||||
515 1 24.05 0.48 36.27
|
||||
516 1 8.2 19.02 33.92
|
||||
517 1 33.07 25.88 24.79
|
||||
518 1 12.54 0.52 32.8
|
||||
519 1 18.5 6.34 23.21
|
||||
520 1 35.93 10.26 34.79
|
||||
521 1 19.33 11.86 6.94
|
||||
522 1 1.63 5.31 25.43
|
||||
523 1 30.62 36.78 30.77
|
||||
524 1 12.25 26.79 13.74
|
||||
525 1 21 1.47 13.99
|
||||
526 1 22.24 29.36 34.11
|
||||
527 1 29.05 1.74 0.24
|
||||
528 1 19.34 25.14 39.77
|
||||
529 1 12.9 25.42 35.42
|
||||
530 1 4.1 20.69 33.31
|
||||
531 1 35.38 5.64 9.17
|
||||
532 1 5.01 34.03 23.36
|
||||
533 1 15.7 10.01 7.1
|
||||
534 1 25.95 19.48 24.73
|
||||
535 1 11.15 4.16 21.43
|
||||
536 1 1.47 3.23 13.72
|
||||
537 1 26.54 36.76 17.48
|
||||
538 1 7.65 30.6 27.73
|
||||
539 1 18.59 3.05 3.32
|
||||
540 1 6.92 36.14 15.67
|
||||
541 1 12.72 36.21 32.72
|
||||
542 1 16.33 26.24 14.35
|
||||
543 1 21.66 12.61 26.18
|
||||
544 1 15.72 32.37 10.71
|
||||
545 1 27.57 15.75 4.97
|
||||
546 1 20.18 39.13 18.44
|
||||
547 1 18.77 17.09 4.74
|
||||
548 1 12.75 14.08 17.89
|
||||
549 1 10.71 37.26 35.13
|
||||
550 1 20.88 32.12 9.94
|
||||
551 1 8.69 0.06 9.54
|
||||
552 1 1.58 12.61 26.42
|
||||
553 1 10.29 22.73 13.14
|
||||
554 1 23.31 25.7 4.97
|
||||
555 1 36.7 30.78 5.26
|
||||
556 1 5.6 28.71 23.76
|
||||
557 1 13.04 7.91 15.46
|
||||
558 1 40.24 33.53 34.5
|
||||
559 1 39.7 18.36 34.25
|
||||
560 1 23.52 22.84 21.14
|
||||
561 1 32.82 27.9 5.02
|
||||
562 1 1.52 33.77 27.04
|
||||
563 1 31.48 18.68 13.1
|
||||
564 1 34 24.07 34.55
|
||||
565 1 34.72 25.03 30.45
|
||||
566 1 18.92 5.7 16.54
|
||||
567 1 15.26 40.2 16.97
|
||||
568 1 24.55 16.8 26.26
|
||||
569 1 17.59 18.03 31.75
|
||||
570 1 12.08 27.38 38.42
|
||||
571 1 31.42 21.91 35.27
|
||||
572 1 9.68 6.93 36.96
|
||||
573 1 22.93 15.19 2.53
|
||||
574 1 11.83 24.38 2.24
|
||||
575 1 16.02 12.44 31.42
|
||||
576 1 20.24 10.7 20.15
|
||||
577 1 37.38 17.37 40.63
|
||||
578 1 3.74 17.41 22.49
|
||||
579 1 23.21 9.86 23.99
|
||||
580 1 2.49 36.56 38
|
||||
581 1 20.51 1.54 22.62
|
||||
582 1 8.23 33.44 33.15
|
||||
583 1 30.93 8.12 14.85
|
||||
584 1 36.35 3.92 37.65
|
||||
585 1 5.57 10.63 28.64
|
||||
586 1 30.24 22.84 4.6
|
||||
587 1 3.24 15.97 7.43
|
||||
588 1 22.64 0.7 27.09
|
||||
589 1 1.64 40.37 27.74
|
||||
590 1 30.53 35.28 3.5
|
||||
591 1 25.55 4.7 2.53
|
||||
592 1 22.04 29.56 12.29
|
||||
593 1 3.42 8.76 2.28
|
||||
594 1 16.37 37.65 7.87
|
||||
595 1 20.65 12.75 2.9
|
||||
596 1 8.07 20.49 2.6
|
||||
597 1 20.04 24.72 28.2
|
||||
598 1 29.75 0.33 16.1
|
||||
599 1 31.36 33.09 8.02
|
||||
600 1 8.6 10.56 2.65
|
||||
601 1 20.55 33.93 33.71
|
||||
602 1 23.11 -0.42 31.7
|
||||
603 1 27.07 6.69 18.5
|
||||
604 1 15.65 23.71 11.8
|
||||
605 1 23.88 24.17 30.1
|
||||
606 1 0.79 32.46 16.99
|
||||
607 1 25.96 20.19 2.43
|
||||
608 1 35.16 12.33 4.73
|
||||
609 1 16.53 17.12 10.45
|
||||
610 1 19.74 35.94 8.62
|
||||
611 1 -0.24 28.29 28.3
|
||||
612 1 33.15 4.39 12.64
|
||||
613 1 24.27 18.59 33.59
|
||||
614 1 0.3 9.61 23.54
|
||||
615 1 5.52 10.89 34.71
|
||||
616 1 9.85 26.26 34.42
|
||||
617 1 25.54 37.74 39.13
|
||||
618 1 4.11 29.65 5.81
|
||||
619 1 30.86 22.72 31.07
|
||||
620 1 39.54 34.54 23.24
|
||||
621 1 15.03 9.34 12.11
|
||||
622 1 21.93 38.49 9.53
|
||||
623 1 18.21 19.2 16.65
|
||||
624 1 38.71 32.83 14.49
|
||||
625 1 37.74 36.38 31.43
|
||||
626 1 7.57 2.2 1.07
|
||||
627 1 12.27 10.05 1.53
|
||||
628 1 18.32 19.55 12.51
|
||||
629 1 12.49 24.81 16.57
|
||||
630 1 35.07 31.62 22.85
|
||||
631 1 4.91 19.68 30.45
|
||||
632 1 11.36 2.92 36.19
|
||||
633 1 26.76 35.53 1.29
|
||||
634 1 1.13 14.55 14.77
|
||||
635 1 8.2 25.14 37.83
|
||||
636 1 -0.5 0.85 23.08
|
||||
637 1 17.95 18.01 37.61
|
||||
638 1 2.44 37.75 0.71
|
||||
639 1 3.77 23.41 17.91
|
||||
640 1 3.34 14.41 35.96
|
||||
641 1 14.89 31.42 31.76
|
||||
642 1 15.72 22.91 30.66
|
||||
643 1 37.42 3.13 5.51
|
||||
644 1 1.51 38.14 20.78
|
||||
645 1 12.55 18.16 25.81
|
||||
646 1 18.98 15.88 29.21
|
||||
647 1 17.33 32.04 27.87
|
||||
648 1 31.21 37.38 22.84
|
||||
649 1 11.88 32.4 31
|
||||
650 1 25.1 2.19 12.69
|
||||
651 1 38.85 39.1 27.87
|
||||
652 1 5.9 16.14 33.34
|
||||
653 1 6.3 17.5 36.46
|
||||
654 1 2.28 25.02 12.53
|
||||
655 1 19.33 25.49 6.78
|
||||
656 1 8.57 37.22 8.4
|
||||
657 1 22 38.61 24.14
|
||||
658 1 35.63 3.23 2.15
|
||||
659 1 37.35 22.64 9.99
|
||||
660 1 25.46 28.22 33.18
|
||||
661 1 13.99 4.21 9.07
|
||||
662 1 9.04 40.64 37.59
|
||||
663 1 17.46 6.49 27.93
|
||||
664 1 1.42 6.14 30.2
|
||||
665 1 25.82 28.28 10.33
|
||||
666 1 30.71 30.2 -0.02
|
||||
667 1 8.05 29.32 0.62
|
||||
668 1 6.49 3.17 6.65
|
||||
669 1 7.77 39.88 26.03
|
||||
670 1 28.53 12.14 30.96
|
||||
671 1 6.25 12.64 39.55
|
||||
672 1 3.78 7.96 25.83
|
||||
673 1 28.69 29.58 6.61
|
||||
674 1 5.32 18.55 8.6
|
||||
675 1 5.3 11.44 14.19
|
||||
676 1 39 12.03 36.99
|
||||
677 1 11.08 32.51 19.12
|
||||
678 1 38.48 1.03 20.34
|
||||
679 1 38.47 11.31 10.12
|
||||
680 1 3.65 20.3 11.99
|
||||
681 1 27.18 11.39 3.4
|
||||
682 1 29.61 20.72 38.86
|
||||
683 1 31.88 4.82 24.75
|
||||
684 1 14.52 36.61 25.66
|
||||
685 1 21.68 19.96 24.58
|
||||
686 1 1.2 13.59 23.16
|
||||
687 1 37.71 5.97 35.28
|
||||
688 1 19.81 22.04 37.54
|
||||
689 1 40.67 27.07 10.14
|
||||
690 1 38.57 13.96 13.75
|
||||
691 1 18.15 17.19 21.63
|
||||
692 1 3.76 27.51 30.32
|
||||
693 1 11.39 25.09 7.96
|
||||
694 1 28.95 22.02 13.33
|
||||
695 1 31.72 35.46 35.33
|
||||
696 1 15.17 6.03 23.94
|
||||
697 1 9.63 9.42 22.18
|
||||
698 1 27.76 4.1 38.61
|
||||
699 1 27.37 37.46 11.07
|
||||
700 1 35.69 15.24 6.39
|
||||
701 1 21.92 33.09 36.84
|
||||
702 1 4.79 15.51 13.28
|
||||
703 1 9.31 26.44 22.8
|
||||
704 1 30.14 38.31 6.98
|
||||
705 1 4.33 6.66 13.77
|
||||
706 1 3.66 27.15 37.83
|
||||
707 1 0.44 24.06 29.62
|
||||
708 1 35.4 9.59 9.8
|
||||
709 1 33.77 39.44 21.41
|
||||
710 1 29.2 18.74 24.38
|
||||
711 1 34.14 30 7.36
|
||||
712 1 16.02 4.37 6.43
|
||||
713 1 35.75 39.41 40.58
|
||||
714 1 15.32 11.84 23.24
|
||||
715 1 32.52 24.39 20.97
|
||||
716 1 11.45 2.9 7.16
|
||||
717 1 7.07 34.28 36.04
|
||||
718 1 11.41 8.83 7.57
|
||||
719 1 29.29 27.79 16.55
|
||||
720 1 2.41 9.16 16.14
|
||||
721 1 13.14 38.07 12.01
|
||||
722 1 37.45 14.26 18.3
|
||||
723 1 34.64 18.37 16.65
|
||||
724 1 29.26 34.28 33.46
|
||||
725 1 13.67 19.83 3.04
|
||||
726 1 19.64 2.6 32.95
|
||||
727 1 23.61 23.55 11.34
|
||||
728 1 6.87 22.5 36.5
|
||||
729 1 36.78 28.34 22.96
|
||||
730 1 11.3 13.98 9.84
|
||||
731 1 20.82 19.73 9.16
|
||||
732 1 12.65 12.61 6.16
|
||||
733 1 9.25 7.81 25.28
|
||||
734 1 25.4 29.36 5.84
|
||||
735 1 17.86 9.06 4.45
|
||||
736 1 35.84 40.51 26.06
|
||||
737 1 26.97 21.28 31.59
|
||||
738 1 39.94 38.14 24.86
|
||||
739 1 3.16 17.07 2.49
|
||||
740 1 14.08 15.4 36.99
|
||||
741 1 26.1 13.88 29.68
|
||||
742 1 26.36 20 20.56
|
||||
743 1 12.02 6.35 27.65
|
||||
744 1 11.21 19.14 15.27
|
||||
745 1 35.86 22.93 26.81
|
||||
746 1 32.26 12.62 2.68
|
||||
747 1 29.36 4.91 6.86
|
||||
748 1 20.14 7.97 29.32
|
||||
749 1 25.53 11.2 36.18
|
||||
750 1 30.36 14.25 24.79
|
||||
751 1 29.84 38.37 39.29
|
||||
752 1 15.79 36.4 4.26
|
||||
753 1 32.59 14.17 10.29
|
||||
754 1 13.89 34.54 15.42
|
||||
755 1 12.13 33.62 7.27
|
||||
756 1 25.86 23.81 33.97
|
||||
757 1 18.4 31.27 34.96
|
||||
758 1 6.58 40.49 17.57
|
||||
759 1 5.64 39.86 23.05
|
||||
760 1 25.32 33 16.24
|
||||
761 1 0.98 10.99 12.21
|
||||
762 1 32.86 23.75 12.41
|
||||
763 1 32.91 1.3 26.94
|
||||
764 1 9.46 8.66 31.47
|
||||
765 1 17.49 15.53 1.82
|
||||
766 1 8.17 18.16 15.3
|
||||
767 1 4.84 30.63 26.32
|
||||
768 1 6.75 37.1 30.8
|
||||
769 1 7.16 5.72 15.74
|
||||
770 1 20.09 17.82 19.18
|
||||
771 1 1.02 27.99 32.54
|
||||
772 1 21.44 1.28 38.4
|
||||
773 1 21.06 14.62 37.08
|
||||
774 1 27.82 18.99 15.96
|
||||
775 1 33.51 21.46 22.82
|
||||
776 1 8.29 2.79 17.09
|
||||
777 1 18.14 11.41 28.62
|
||||
778 1 17.94 28.54 32.73
|
||||
779 1 36.1 9.54 40.1
|
||||
780 1 36.55 2.62 22.97
|
||||
781 1 27.29 10.41 39.35
|
||||
782 1 22.04 37.76 2.02
|
||||
783 1 23.01 30.08 16.58
|
||||
784 1 6.34 15.31 21.61
|
||||
785 1 7.3 22.39 7.74
|
||||
786 1 38 5.77 21.04
|
||||
787 1 32.93 12.85 26.58
|
||||
788 1 22.43 15.36 16.72
|
||||
789 1 18.54 2.38 8.35
|
||||
790 1 0.62 31.88 23.84
|
||||
791 1 39.56 30.3 21.7
|
||||
792 1 7.56 11.78 25.2
|
||||
793 1 16.05 3.98 26.72
|
||||
794 1 24.33 36.16 13.16
|
||||
795 1 26.38 31.24 35.77
|
||||
796 1 14.94 26.46 -0.44
|
||||
797 1 3.53 28 19.79
|
||||
798 1 11.94 32.27 25.88
|
||||
799 1 34.59 15.06 19.23
|
||||
800 1 3.51 10.62 24.22
|
||||
801 1 13.18 21.59 35.52
|
||||
802 1 19.95 13.15 16.23
|
||||
803 1 24.48 9.63 19.58
|
||||
804 1 37.7 34.42 19.19
|
||||
805 1 22.84 19.59 5.52
|
||||
806 1 34.62 36.75 12.26
|
||||
807 1 10.33 21.85 25.15
|
||||
808 1 21.51 29.7 7.23
|
||||
809 1 34.05 3 30.58
|
||||
810 1 12.43 29.67 5.59
|
||||
811 1 18.94 21.82 29.31
|
||||
812 1 39.21 17.7 4
|
||||
813 1 7.04 2.97 37.09
|
||||
814 1 30.87 10.8 22.09
|
||||
815 1 33.54 7.16 23.15
|
||||
816 1 32.82 32.27 11.47
|
||||
817 1 21.8 14.54 21.61
|
||||
818 1 38.83 6.69 13.68
|
||||
819 1 30.37 39.05 18.66
|
||||
820 1 31.21 15.08 13.79
|
||||
821 1 1.07 11.97 35.04
|
||||
822 1 26.02 35.8 35.47
|
||||
823 1 27.64 33.32 8.04
|
||||
824 1 39.57 36.88 4.39
|
||||
825 1 14.48 30.97 36.87
|
||||
826 1 36.86 27.04 8.96
|
||||
827 1 34.73 26.27 19.55
|
||||
828 1 29.24 29.12 10.86
|
||||
829 1 8.35 39.9 13.92
|
||||
830 1 5.43 5.1 31.85
|
||||
831 1 18.36 22.31 5.89
|
||||
832 1 2.46 27.35 16.36
|
||||
833 1 21.76 37.05 27.45
|
||||
834 1 29.32 17.11 2.28
|
||||
835 1 3.58 21.98 3.09
|
||||
836 1 10.61 9.17 10.69
|
||||
837 1 25.15 17.54 6.05
|
||||
838 1 3.4 22.81 7.03
|
||||
839 1 16.12 23.66 38.29
|
||||
840 1 8.67 4.79 31.8
|
||||
841 1 27.82 0.02 20.45
|
||||
842 1 4.46 2.44 29.46
|
||||
843 1 39.11 22.69 36.33
|
||||
844 1 4.26 2.45 34.43
|
||||
845 1 13.47 3.5 30.9
|
||||
846 1 26.92 22.55 26.54
|
||||
847 1 5.66 30.07 30.65
|
||||
848 1 31.58 35.68 25.46
|
||||
849 1 31.23 5.65 27.78
|
||||
850 1 8.76 19.49 28.61
|
||||
851 1 24.13 8.02 2.3
|
||||
852 1 8.27 6.8 4.93
|
||||
853 1 15.31 34.36 37.63
|
||||
854 1 3.96 35.82 26.97
|
||||
855 1 24.95 4.01 29.96
|
||||
856 1 26.54 25.95 19.15
|
||||
857 1 17.76 29.23 5.35
|
||||
858 1 16.95 21.79 0.78
|
||||
859 1 17.52 39.02 13.01
|
||||
860 1 20.5 22.86 10.41
|
||||
861 1 27.67 27.07 2.78
|
||||
862 1 37.1 31.02 2.03
|
||||
863 1 37.17 2.24 16.34
|
||||
864 1 24.51 34.69 10.28
|
||||
865 1 17.38 13.41 21.4
|
||||
866 1 38 9.37 17.94
|
||||
867 1 35.67 25.27 5.3
|
||||
868 1 22.66 4.47 0.97
|
||||
869 1 20.06 28.17 27.42
|
||||
870 1 27.33 2.38 9.79
|
||||
871 1 36.4 10.73 31.42
|
||||
872 1 0.53 9.45 6.96
|
||||
873 1 12.89 9.03 25.13
|
||||
874 1 37.5 23.54 21.33
|
||||
875 1 7.19 28.87 19.11
|
||||
876 1 21.45 32.81 22.71
|
||||
877 1 8.76 8.3 13.51
|
||||
878 1 10.24 31.46 3.73
|
||||
879 1 15.93 9.7 35.82
|
||||
880 1 14.92 19.46 39.91
|
||||
881 1 13.02 22.03 27.3
|
||||
882 1 34.57 1.59 34.73
|
||||
883 1 0.5 21.04 30.77
|
||||
884 1 24.84 32.67 4.97
|
||||
885 1 30.96 4.24 17.34
|
||||
886 1 23.63 8.84 32.7
|
||||
887 1 6.84 3.83 26.13
|
||||
888 1 31.57 9.23 27.06
|
||||
889 1 14.99 35.15 0.07
|
||||
890 1 36.29 40.01 8.22
|
||||
891 1 18 36.86 35.66
|
||||
892 1 11.5 29.22 0.37
|
||||
893 1 35.18 36.03 24.88
|
||||
894 1 14.49 9.41 27.73
|
||||
895 1 10.12 12.91 0.99
|
||||
896 1 11.91 29.4 27.3
|
||||
897 1 25.51 28.68 14.56
|
||||
898 1 29.32 12.95 35.59
|
||||
899 1 2.96 0.59 0.53
|
||||
900 1 5.47 5.35 9.88
|
||||
901 1 8.93 39.33 1.78
|
||||
902 1 39.68 38.49 12.33
|
||||
903 1 3.78 1.24 11.85
|
||||
904 1 29.54 33.76 11.99
|
||||
905 1 7.48 6.16 28.8
|
||||
906 1 10.83 33.63 36.96
|
||||
907 1 22.03 19.06 21.39
|
||||
908 1 31.68 31 3.71
|
||||
909 1 35.32 0.3 30.88
|
||||
910 1 9.93 35.42 14.85
|
||||
911 1 21.01 10.66 12.97
|
||||
912 1 22.54 21.62 33.81
|
||||
913 1 12.48 12.46 25.15
|
||||
914 1 0.64 27.93 39.01
|
||||
915 1 13.88 27.29 3.8
|
||||
916 1 13.03 20.93 19.25
|
||||
917 1 5.7 37.48 34.09
|
||||
918 1 2.27 35.08 14.29
|
||||
919 1 21.75 26.44 13.48
|
||||
920 1 10.66 11.35 17.49
|
||||
921 1 36.67 34.72 27.69
|
||||
922 1 8.23 22.8 33.36
|
||||
923 1 4.79 4.05 3.48
|
||||
924 1 35.61 35 35.21
|
||||
925 1 31.38 37.67 10.06
|
||||
926 1 26.44 35.58 27.52
|
||||
927 1 25.53 4.47 8.03
|
||||
928 1 38.81 33.08 31.55
|
||||
929 1 29.62 39.68 34.32
|
||||
930 1 0.76 3.88 10.61
|
||||
931 1 24.06 30.13 24.84
|
||||
932 1 18.77 8.38 37.02
|
||||
933 1 2.81 24.14 24.45
|
||||
934 1 11.33 1.25 19.69
|
||||
935 1 1.61 26.53 6.48
|
||||
936 1 9.52 29.81 35.98
|
||||
937 1 7.83 31.75 20.77
|
||||
938 1 9.67 23.93 20.57
|
||||
939 1 33.96 16.95 24.79
|
||||
940 1 37.55 37.31 37.17
|
||||
941 1 6.2 24.19 31.13
|
||||
942 1 17.79 4.35 30.56
|
||||
943 1 13.51 20.25 30.45
|
||||
944 1 14.76 12.48 13.13
|
||||
945 1 32.56 27.52 30.41
|
||||
946 1 35.81 40.1 4.85
|
||||
947 1 39.01 25.43 27.07
|
||||
948 1 22.8 5.53 32.22
|
||||
949 1 2.35 39.55 32.5
|
||||
950 1 3.31 31.51 34.19
|
||||
951 1 40.63 37.01 15.9
|
||||
952 1 18.43 35.86 30.77
|
||||
953 1 37.01 39.18 15.57
|
||||
954 1 6.74 6.26 21.64
|
||||
955 1 5.22 24.94 22.53
|
||||
956 1 25.2 11.08 13.98
|
||||
957 1 14.66 -0.14 5
|
||||
958 1 14.96 8.38 20.32
|
||||
959 1 1.89 23.03 10.1
|
||||
960 1 33.01 11.23 39.32
|
||||
961 1 32.68 6.79 32.04
|
||||
962 1 6.25 25.81 3.82
|
||||
963 1 18.37 31.97 14.57
|
||||
964 1 9.74 30.21 22.71
|
||||
965 1 3.09 1.52 19.38
|
||||
966 1 33.98 37.34 5.63
|
||||
967 1 32.19 28.35 15.8
|
||||
968 1 24.4 15.49 19.39
|
||||
@ -1,69 +0,0 @@
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
|
||||
newton on
|
||||
timestep 1.0
|
||||
|
||||
read_data methanol.data
|
||||
|
||||
velocity all create 300.0 16802 dist gaussian
|
||||
|
||||
pair_style table spline 15000
|
||||
|
||||
pair_coeff 1 1 lammps_nb_MET-MET.table nb_METMET 12.0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes one 10000
|
||||
neighbor 12.0 bin
|
||||
|
||||
thermo 500
|
||||
thermo_style custom step temp pe etotal press vol
|
||||
|
||||
variable STEP equal step
|
||||
variable TEMP equal temp
|
||||
## volume from cubic angstroms to cubic nm
|
||||
variable VOL equal vol/1000.0
|
||||
## pressure from atm to bar
|
||||
variable PRESS equal press*1.01325
|
||||
variable PXX equal pxx*1.01325
|
||||
variable PYY equal pyy*1.01325
|
||||
variable PZZ equal pzz*1.01325
|
||||
variable PXY equal pxy*1.01325
|
||||
variable PXZ equal pxz*1.01325
|
||||
variable PYZ equal pyz*1.01325
|
||||
## energy from kcal/mol to kJ/mol
|
||||
variable KE equal ke*4.184
|
||||
variable PE equal pe*4.184
|
||||
variable UVDW equal evdwl*4.184
|
||||
|
||||
|
||||
##### SPECIAL COMMANDS FOR FIX_BOCS #####
|
||||
# ID group-ID style_name thermostat T_init T_end T_couple barostat P_start P_end P_couple pmatch_basis avg_vol N_sites N_coeffs coeff1 coeff2
|
||||
fix 1 all bocs temp 300.0 300.0 100.0 cgiso 0.986 0.986 1000.0 analytic 66476.015 968 2 245030.10 8962.20
|
||||
|
||||
# Report the modified pressure
|
||||
thermo_modify press 1_press
|
||||
|
||||
|
||||
|
||||
## Save some data from simulation to files
|
||||
fix print_temp all print 500 "${STEP} ${TEMP}" file temp.dat screen no
|
||||
fix print_vol all print 500 "${STEP} ${VOL}" file vol.dat screen no
|
||||
fix print_press all print 500 "${STEP} ${PRESS}" file press.dat screen no
|
||||
fix print_ke all print 500 "${STEP} ${KE}" file kinetic_E.dat screen no
|
||||
fix print_pe all print 500 "${STEP} ${PE}" file potential_E.dat screen no
|
||||
fix print_ve all print 500 "${STEP} ${UVDW}" file vdw_E.dat screen no
|
||||
fix print_press_tens all print 500 "${STEP} ${PXX} ${PYY} ${PZZ} ${PXY} ${PXZ} ${PYZ}" file press_tens.dat screen no
|
||||
fix print_PV_eos all print 500 "${VOL} ${PRESS}" file pv_eos.dat screen no
|
||||
|
||||
## Prints a configuration to dump.txt every 500 steps
|
||||
dump 1 all custom 500 dump.txt id type x y z fx fy fz
|
||||
|
||||
# Write restart files to continue simulations
|
||||
restart 10000 state1.restart state2.restart
|
||||
|
||||
## Run for this many steps
|
||||
run_style verlet
|
||||
run 10000
|
||||
|
||||
@ -9,14 +9,14 @@
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
from The Pennsylvania State University
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <mpi.h>
|
||||
#include <string.h>
|
||||
#include <stdlib.h>
|
||||
#include <cstring>
|
||||
#include <cstdlib>
|
||||
#include "compute_pressure_bocs.h"
|
||||
#include "atom.h"
|
||||
#include "update.h"
|
||||
@ -41,8 +41,8 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
Compute(lmp, narg, arg),
|
||||
vptr(NULL), id_temp(NULL)
|
||||
{
|
||||
if (narg < 4) error->all(FLERR,"Illegal compute pressure command");
|
||||
if (igroup) error->all(FLERR,"Compute pressure must use group all");
|
||||
if (narg < 4) error->all(FLERR,"Illegal compute pressure/bocs command");
|
||||
if (igroup) error->all(FLERR,"Compute pressure/bocs must use group all");
|
||||
|
||||
scalar_flag = vector_flag = 1;
|
||||
size_vector = 6;
|
||||
@ -51,7 +51,7 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
pressflag = 1;
|
||||
timeflag = 1;
|
||||
|
||||
p_match_flag = 0; // NJD MRD
|
||||
p_match_flag = 0;
|
||||
|
||||
// store temperature ID used by pressure computation
|
||||
// insure it is valid for temperature computation
|
||||
@ -64,9 +64,9 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
||||
int icompute = modify->find_compute(id_temp);
|
||||
if (icompute < 0)
|
||||
error->all(FLERR,"Could not find compute pressure temperature ID");
|
||||
error->all(FLERR,"Could not find compute pressure/bocs temperature ID");
|
||||
if (modify->compute[icompute]->tempflag == 0)
|
||||
error->all(FLERR,"Compute pressure temperature ID does not "
|
||||
error->all(FLERR,"Compute pressure/bocs temperature ID does not "
|
||||
"compute temperature");
|
||||
}
|
||||
|
||||
@ -96,7 +96,7 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
pairflag = 1;
|
||||
bondflag = angleflag = dihedralflag = improperflag = 1;
|
||||
kspaceflag = fixflag = 1;
|
||||
} else error->all(FLERR,"Illegal compute pressure command");
|
||||
} else error->all(FLERR,"Illegal compute pressure/bocs command");
|
||||
iarg++;
|
||||
}
|
||||
}
|
||||
@ -104,7 +104,7 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
// error check
|
||||
|
||||
if (keflag && id_temp == NULL)
|
||||
error->all(FLERR,"Compute pressure requires temperature ID "
|
||||
error->all(FLERR,"Compute pressure/bocs requires temperature ID "
|
||||
"to include kinetic energy");
|
||||
|
||||
vector = new double[6];
|
||||
@ -135,7 +135,7 @@ void ComputePressureBocs::init()
|
||||
if (keflag) {
|
||||
int icompute = modify->find_compute(id_temp);
|
||||
if (icompute < 0)
|
||||
error->all(FLERR,"Could not find compute pressure temperature ID");
|
||||
error->all(FLERR,"Could not find compute pressure/bocs temperature ID");
|
||||
temperature = modify->compute[icompute];
|
||||
}
|
||||
|
||||
@ -182,13 +182,13 @@ void ComputePressureBocs::init()
|
||||
/* ----------------------------------------------------------------------
|
||||
Compute the pressure correction for the analytical basis set
|
||||
------------------------------------------------------------------------- */
|
||||
double ComputePressureBocs::get_cg_p_corr(int N_basis, double *phi_coeff,
|
||||
double ComputePressureBocs::get_cg_p_corr(int N_basis, double *phi_coeff,
|
||||
int N_mol, double vavg, double vCG)
|
||||
{
|
||||
double correction = 0.0;
|
||||
for (int i = 1; i <= N_basis; ++i)
|
||||
{
|
||||
correction -= phi_coeff[i-1] * ( N_mol * i / vavg ) *
|
||||
for (int i = 1; i <= N_basis; ++i)
|
||||
{
|
||||
correction -= phi_coeff[i-1] * ( N_mol * i / vavg ) *
|
||||
pow( ( 1 / vavg ) * ( vCG - vavg ),i-1);
|
||||
}
|
||||
return correction;
|
||||
@ -201,7 +201,7 @@ double ComputePressureBocs::find_index(double * grid, double value)
|
||||
{
|
||||
int i;
|
||||
double spacing = fabs(grid[1]-grid[0]);
|
||||
int gridsize = spline_length;
|
||||
int gridsize = spline_length;
|
||||
for (i = 0; i < (gridsize-1); ++i)
|
||||
{
|
||||
if (value >= grid[i] && value <= grid[i+1]) { return i; }
|
||||
@ -209,14 +209,14 @@ double ComputePressureBocs::find_index(double * grid, double value)
|
||||
|
||||
if (value >= grid[i] && value <= (grid[i] + spacing)) { return i; }
|
||||
|
||||
for (int i = 0; i < gridsize; ++i)
|
||||
{
|
||||
fprintf(stderr, "grid %d: %f\n",i,grid[i]);
|
||||
for (int i = 0; i < gridsize; ++i)
|
||||
{
|
||||
fprintf(stderr, "grid %d: %f\n",i,grid[i]);
|
||||
}
|
||||
char * errmsg = (char *) calloc(100,sizeof(char));
|
||||
sprintf(errmsg,"Value %f does not fall within spline grid.\n",value);
|
||||
error->all(FLERR,errmsg);
|
||||
|
||||
|
||||
exit(1);
|
||||
}
|
||||
|
||||
@ -224,20 +224,20 @@ double ComputePressureBocs::find_index(double * grid, double value)
|
||||
Compute the pressure correction for a spline basis set
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type,
|
||||
double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type,
|
||||
double vCG)
|
||||
{
|
||||
int i = find_index(grid[0],vCG);
|
||||
double correction, deltax = vCG - grid[0][i];
|
||||
|
||||
|
||||
if (basis_type == 1)
|
||||
{
|
||||
correction = grid[1][i] + (deltax) *
|
||||
correction = grid[1][i] + (deltax) *
|
||||
( grid[1][i+1] - grid[1][i] ) / ( grid[0][i+1] - grid[0][i] );
|
||||
}
|
||||
else if (basis_type == 2)
|
||||
{
|
||||
correction = grid[1][i] + (grid[2][i] * deltax) +
|
||||
correction = grid[1][i] + (grid[2][i] * deltax) +
|
||||
(grid[3][i] * pow(deltax,2)) + (grid[4][i] * pow(deltax,3));
|
||||
}
|
||||
else
|
||||
@ -248,21 +248,21 @@ double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type,
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
send cg info from fix_bocs to compute_pressure_bocs for the analytical
|
||||
send cg info from fix_bocs to compute_pressure_bocs for the analytical
|
||||
basis set
|
||||
------------------------------------------------------------------------- */
|
||||
void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis,
|
||||
void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis,
|
||||
double *sent_phi_coeff, int sent_N_mol, double sent_vavg)
|
||||
{
|
||||
if (basis_type == 0) { p_basis_type = 0; }
|
||||
else
|
||||
{
|
||||
error->all(FLERR,"Incorrect basis type passed to ComputePressureBocs\n");
|
||||
if (basis_type == 0) { p_basis_type = 0; }
|
||||
else
|
||||
{
|
||||
error->all(FLERR,"Incorrect basis type passed to ComputePressureBocs\n");
|
||||
}
|
||||
|
||||
p_match_flag = 1;
|
||||
|
||||
N_basis = sent_N_basis;
|
||||
N_basis = sent_N_basis;
|
||||
phi_coeff = ((double *) calloc(N_basis, sizeof(double)) );
|
||||
for (int i=0; i<N_basis; i++) { phi_coeff[i] = sent_phi_coeff[i]; }
|
||||
|
||||
@ -271,16 +271,16 @@ void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis,
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
send cg info from fix_bocs to compute_pressure_bocs for a spline basis
|
||||
send cg info from fix_bocs to compute_pressure_bocs for a spline basis
|
||||
set
|
||||
------------------------------------------------------------------------- */
|
||||
void ComputePressureBocs::send_cg_info(int basis_type,
|
||||
void ComputePressureBocs::send_cg_info(int basis_type,
|
||||
double ** in_splines, int gridsize)
|
||||
{
|
||||
if (basis_type == 1) { p_basis_type = 1; }
|
||||
else if (basis_type == 2) { p_basis_type = 2; }
|
||||
else
|
||||
{
|
||||
if (basis_type == 1) { p_basis_type = 1; }
|
||||
else if (basis_type == 2) { p_basis_type = 2; }
|
||||
else
|
||||
{
|
||||
error->all(FLERR,"Incorrect basis type passed to ComputePressureBocs\n");
|
||||
}
|
||||
splines = in_splines;
|
||||
@ -302,7 +302,7 @@ double ComputePressureBocs::compute_scalar()
|
||||
// invoke temperature if it hasn't been already
|
||||
|
||||
double t;
|
||||
double volume, correction = 0; // NJD MRD
|
||||
double volume, correction = 0;
|
||||
if (keflag) {
|
||||
if (temperature->invoked_scalar != update->ntimestep)
|
||||
t = temperature->compute_scalar();
|
||||
@ -311,28 +311,28 @@ double ComputePressureBocs::compute_scalar()
|
||||
|
||||
if (dimension == 3) {
|
||||
inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
|
||||
volume = (domain->xprd * domain->yprd * domain->zprd); // NJD MRD
|
||||
volume = (domain->xprd * domain->yprd * domain->zprd);
|
||||
|
||||
/* MRD NJD if block */
|
||||
if ( p_basis_type == 0 )
|
||||
{
|
||||
correction = get_cg_p_corr(N_basis,phi_coeff,N_mol,vavg,volume);
|
||||
}
|
||||
else if ( p_basis_type == 1 || p_basis_type == 2 )
|
||||
{
|
||||
correction = get_cg_p_corr(splines, p_basis_type, volume);
|
||||
}
|
||||
if ( p_basis_type == 0 )
|
||||
{
|
||||
correction = get_cg_p_corr(N_basis,phi_coeff,N_mol,vavg,volume);
|
||||
}
|
||||
else if ( p_basis_type == 1 || p_basis_type == 2 )
|
||||
{
|
||||
correction = get_cg_p_corr(splines, p_basis_type, volume);
|
||||
}
|
||||
|
||||
virial_compute(3,3);
|
||||
if (keflag)
|
||||
scalar = (temperature->dof * boltz * t +
|
||||
virial[0] + virial[1] + virial[2]) / 3.0 *
|
||||
inv_volume * nktv2p + (correction); // NJD MRD correction
|
||||
virial[0] + virial[1] + virial[2]) / 3.0 *
|
||||
inv_volume * nktv2p + (correction); correction
|
||||
else
|
||||
scalar = (virial[0] + virial[1] + virial[2]) / 3.0 *
|
||||
inv_volume * nktv2p + (correction); // NJD MRD correction
|
||||
scalar = (virial[0] + virial[1] + virial[2]) / 3.0 *
|
||||
inv_volume * nktv2p + (correction); correction
|
||||
} else {
|
||||
if (p_match_flag) // NJD MRD
|
||||
if (p_match_flag)
|
||||
{
|
||||
error->all(FLERR,"Pressure matching not implemented in 2-d.\n");
|
||||
exit(1);
|
||||
|
||||
@ -9,36 +9,35 @@
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
from The Pennsylvania State University
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef COMPUTE_CLASS
|
||||
|
||||
ComputeStyle(pressureBocs,ComputePressureBocs) // MRD NJD
|
||||
ComputeStyle(PRESSURE/BOCS,ComputePressureBocs)
|
||||
|
||||
#else
|
||||
|
||||
// MRD NJD
|
||||
#ifndef LMP_COMPUTE_PRESSURE_BOCS_H
|
||||
|
||||
#ifndef LMP_COMPUTE_PRESSURE_BOCS_H
|
||||
#define LMP_COMPUTE_PRESSURE_BOCS_H
|
||||
|
||||
#include "compute.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
// ComputePressure -> ComputePressureBocs MRD NJD
|
||||
class ComputePressureBocs : public Compute {
|
||||
class ComputePressureBocs : public Compute {
|
||||
public:
|
||||
ComputePressureBocs(class LAMMPS *, int, char **); // MRD NJD
|
||||
virtual ~ComputePressureBocs(); // MRD NJD
|
||||
ComputePressureBocs(class LAMMPS *, int, char **);
|
||||
virtual ~ComputePressureBocs();
|
||||
virtual void init();
|
||||
virtual double compute_scalar();
|
||||
virtual void compute_vector();
|
||||
void reset_extra_compute_fix(const char *);
|
||||
|
||||
// NJD MRD
|
||||
double compute_cg_scalar();
|
||||
double compute_cg_scalar();
|
||||
double get_cg_p_corr(int, double *, int, double, double);
|
||||
double get_cg_fluct(double, double);
|
||||
void send_cg_info(int, int, double*, int, double);
|
||||
|
||||
@ -9,15 +9,15 @@
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
from The Pennsylvania State University
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <string.h>
|
||||
#include <stdlib.h>
|
||||
#include <math.h>
|
||||
#include "fix_bocs.h"
|
||||
#include <cstring>
|
||||
#include <cstdlib>
|
||||
#include <cmath>
|
||||
#include "fix_bocs.h"
|
||||
#include "math_extra.h"
|
||||
#include "atom.h"
|
||||
#include "force.h"
|
||||
@ -64,7 +64,7 @@ enum{ISO,ANISO,TRICLINIC};
|
||||
NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
|
||||
---------------------------------------------------------------------- */
|
||||
|
||||
FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
Fix(lmp, narg, arg),
|
||||
rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL),
|
||||
eta(NULL), eta_dot(NULL), eta_dotdot(NULL),
|
||||
@ -155,20 +155,18 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
iarg += 4;
|
||||
} else if (strcmp(arg[iarg],"iso") == 0) {
|
||||
error->all(FLERR,"Illegal fix bocs command. Pressure fix must be "
|
||||
"cgiso . Use regular fix npt/nph for iso"); // MRD NJD
|
||||
"cgiso . Use regular fix bocs for iso"); // MRD NJD
|
||||
} else if (strcmp(arg[iarg],"cgiso") == 0) { // MRD NJD the whole else if
|
||||
if (iarg+4 > narg)
|
||||
{
|
||||
error->all(FLERR,"Illegal fix bocs command. cgiso must be "
|
||||
"followed by: P_0 P_f P_coupl");
|
||||
}
|
||||
p_match_flag = 1;
|
||||
pcouple = XYZ;
|
||||
p_start[0] = p_start[1] = p_start[2] =
|
||||
p_start[0] = p_start[1] = p_start[2] =
|
||||
force->numeric(FLERR,arg[iarg+1]);
|
||||
p_stop[0] = p_stop[1] = p_stop[2] =
|
||||
force->numeric(FLERR,arg[iarg+2]);
|
||||
p_period[0] = p_period[1] = p_period[2] =
|
||||
p_stop[0] = p_stop[1] = p_stop[2] =
|
||||
force->numeric(FLERR,arg[iarg+2]);
|
||||
p_period[0] = p_period[1] = p_period[2] =
|
||||
force->numeric(FLERR,arg[iarg+3]);
|
||||
|
||||
p_flag[0] = p_flag[1] = p_flag[2] = 1;
|
||||
@ -179,38 +177,29 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
}
|
||||
iarg += 4;
|
||||
|
||||
if ( strcmp(arg[iarg], "analytic") == 0 )
|
||||
{
|
||||
if (iarg + 4 > narg)
|
||||
{
|
||||
if ( strcmp(arg[iarg], "analytic") == 0 ) {
|
||||
if (iarg + 4 > narg) {
|
||||
error->all(FLERR,"Illegal fix bocs command. basis type analytic"
|
||||
" must be followed by: avg_vol n_mol n_pmatch_coeff");
|
||||
}
|
||||
p_basis_type = 0;
|
||||
vavg = atof(arg[iarg+1]);
|
||||
N_mol = atoi(arg[iarg+2]);
|
||||
N_p_match = atoi(arg[iarg+3]);
|
||||
vavg = force->numeric(FLERR,arg[iarg+1]);
|
||||
N_mol = force->inumeric(FLERR,arg[iarg+2]);
|
||||
N_p_match = force->inumeric(FLERR,arg[iarg+3]);
|
||||
p_match_coeffs = (double *) (calloc(N_p_match, sizeof(double)) );
|
||||
iarg += 4;
|
||||
if (iarg + N_p_match > narg)
|
||||
{
|
||||
error->all(FLERR,"Illegal fix bocs command. Missing coeffs.");
|
||||
}
|
||||
error->all(FLERR,"Illegal fix bocs command. Missing coeffs.");
|
||||
for (int pmatchi = 0; pmatchi < N_p_match; pmatchi++)
|
||||
{
|
||||
p_match_coeffs[pmatchi] = atof(arg[iarg+pmatchi]);
|
||||
}
|
||||
p_match_coeffs[pmatchi] = force->numeric(FLERR,arg[iarg+pmatchi]);
|
||||
iarg += (N_p_match);
|
||||
} else if (strcmp(arg[iarg], "linear_spline") == 0 )
|
||||
{
|
||||
} else if (strcmp(arg[iarg], "linear_spline") == 0 ) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bocs command. "
|
||||
"Supply a file name after linear_spline.");
|
||||
|
||||
p_basis_type = 1;
|
||||
spline_length = read_F_table( arg[iarg+1], p_basis_type );
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg], "cubic_spline") == 0 )
|
||||
{
|
||||
} else if (strcmp(arg[iarg], "cubic_spline") == 0 ) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bocs command. "
|
||||
"Supply a file name after cubic_spline.");
|
||||
p_basis_type = 2;
|
||||
@ -222,34 +211,34 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
sprintf(errmsg,"CG basis type %s is not recognized\nSupported "
|
||||
"basis types: analytic linear_spline cubic_spline",arg[iarg]);
|
||||
error->all(FLERR,errmsg);
|
||||
} // END NJD MRD
|
||||
} // END NJD MRD
|
||||
} else if (strcmp(arg[iarg],"tchain") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bocs command");
|
||||
mtchain = force->inumeric(FLERR,arg[iarg+1]);
|
||||
// used by FixNVTSllod to preserve non-default value
|
||||
mtchain_default_flag = 0;
|
||||
if (mtchain < 1) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (mtchain < 1) error->all(FLERR,"Illegal fix bocs command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"pchain") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bocs command");
|
||||
mpchain = force->inumeric(FLERR,arg[iarg+1]);
|
||||
if (mpchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (mpchain < 0) error->all(FLERR,"Illegal fix bocs command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"mtk") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bocs command");
|
||||
if (strcmp(arg[iarg+1],"yes") == 0) mtk_flag = 1;
|
||||
else if (strcmp(arg[iarg+1],"no") == 0) mtk_flag = 0;
|
||||
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
else error->all(FLERR,"Illegal fix bocs command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"tloop") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bocs command");
|
||||
nc_tchain = force->inumeric(FLERR,arg[iarg+1]);
|
||||
if (nc_tchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (nc_tchain < 0) error->all(FLERR,"Illegal fix bocs command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"ploop") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bocs command");
|
||||
nc_pchain = force->inumeric(FLERR,arg[iarg+1]);
|
||||
if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||
if (nc_pchain < 0) error->all(FLERR,"Illegal fix bocs command");
|
||||
iarg += 2;
|
||||
} else {
|
||||
char * errmsg = (char *) calloc(80,sizeof(char));
|
||||
@ -422,7 +411,7 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
// create a new compute pressure style
|
||||
// id = fix-ID + press, compute group = all
|
||||
// pass id_temp as 4th arg to pressure constructor
|
||||
|
||||
|
||||
n = strlen(id) + 7;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,id);
|
||||
@ -431,7 +420,7 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
|
||||
newarg = new char*[4];
|
||||
newarg[0] = id_press;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "pressureBocs";
|
||||
newarg[2] = (char *) "PRESSURE/BOCS";
|
||||
newarg[3] = id_temp;
|
||||
modify->add_compute(4,newarg);
|
||||
delete [] newarg;
|
||||
@ -512,9 +501,9 @@ void FixBocs::init()
|
||||
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
|
||||
(p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
|
||||
(p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
|
||||
error->all(FLERR,"Cannot use fix npt and fix deform on "
|
||||
error->all(FLERR,"Cannot use fix bocs and fix deform on "
|
||||
"same component of stress tensor");
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// set temperature and pressure ptrs
|
||||
@ -634,7 +623,7 @@ void FixBocs::init()
|
||||
int FixBocs::read_F_table( char *filename, int p_basis_type )
|
||||
{
|
||||
char separator = ',';
|
||||
FILE *fpi;
|
||||
FILE *fpi;
|
||||
int N_columns = 2, n_entries = 0, i;
|
||||
float f1, f2;
|
||||
double n1, n2;
|
||||
@ -647,15 +636,15 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
|
||||
{
|
||||
while (fgets(line,199,fpi)) { ++n_entries; }
|
||||
fclose(fpi);
|
||||
for (i = 0; i < N_columns; ++i)
|
||||
{
|
||||
data[i] = (double *) calloc(n_entries,sizeof(double));
|
||||
for (i = 0; i < N_columns; ++i)
|
||||
{
|
||||
data[i] = (double *) calloc(n_entries,sizeof(double));
|
||||
}
|
||||
}
|
||||
else
|
||||
{
|
||||
char * errmsg = (char *) calloc(50,sizeof(char));
|
||||
sprintf(errmsg,"Unable to open file: %s\n",filename);
|
||||
sprintf(errmsg,"Unable to open file: %s\n",filename);
|
||||
error->all(FLERR,errmsg);
|
||||
}
|
||||
|
||||
@ -679,10 +668,10 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
|
||||
}
|
||||
}
|
||||
}
|
||||
else
|
||||
{
|
||||
else
|
||||
{
|
||||
char * errmsg = (char *) calloc(50,sizeof(char));
|
||||
sprintf(errmsg,"Unable to open file: %s\n",filename);
|
||||
sprintf(errmsg,"Unable to open file: %s\n",filename);
|
||||
error->all(FLERR,errmsg);
|
||||
}
|
||||
fclose(fpi);
|
||||
@ -693,12 +682,12 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
|
||||
splines[0] = (double *) calloc(n_entries,sizeof(double));
|
||||
splines[1] = (double *) calloc(n_entries,sizeof(double));
|
||||
int idxa, idxb;
|
||||
for (idxa = 0; idxa < 2; ++idxa)
|
||||
{
|
||||
for (idxb = 0; idxb < n_entries; ++idxb)
|
||||
{
|
||||
splines[idxa][idxb] = data[idxa][idxb];
|
||||
}
|
||||
for (idxa = 0; idxa < 2; ++idxa)
|
||||
{
|
||||
for (idxb = 0; idxb < n_entries; ++idxb)
|
||||
{
|
||||
splines[idxa][idxb] = data[idxa][idxb];
|
||||
}
|
||||
}
|
||||
}
|
||||
else if (p_basis_type == 2)
|
||||
@ -720,7 +709,7 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
|
||||
void FixBocs::build_cubic_splines( double **data )
|
||||
{
|
||||
double *a, *b, *d, *h, *alpha, *c, *l, *mu, *z;
|
||||
int n = spline_length;
|
||||
int n = spline_length;
|
||||
double alpha_i;
|
||||
a = (double *) calloc(n,sizeof(double));
|
||||
b = (double *) calloc(n+1,sizeof(double));
|
||||
@ -738,14 +727,14 @@ void FixBocs::build_cubic_splines( double **data )
|
||||
b[i] = 0.0;
|
||||
d[i] = 0.0;
|
||||
|
||||
if (i<(n-1))
|
||||
{
|
||||
if (i<(n-1))
|
||||
{
|
||||
h[i] = (data[0][i+1] - data[0][i]);
|
||||
}
|
||||
|
||||
if (i>1 && i<(n-1))
|
||||
{
|
||||
alpha_i = (3.0 / h[i]) * ( data[1][i+1] - data[1][i]) - (3.0 / h[i-1] )
|
||||
alpha_i = (3.0 / h[i]) * ( data[1][i+1] - data[1][i]) - (3.0 / h[i-1] )
|
||||
* ( data[1][i] - data[1][i-1] );
|
||||
alpha[i-1] = alpha_i;
|
||||
}
|
||||
@ -755,15 +744,15 @@ void FixBocs::build_cubic_splines( double **data )
|
||||
z[0] = 0.0;
|
||||
|
||||
for (int i=1; i<n-1; i++)
|
||||
{
|
||||
{
|
||||
l[i] = 2*(data[0][i+1] - data[0][i-1]) - h[i-1] * mu[i-1];
|
||||
mu[i] = h[i]/l[i];
|
||||
z[i] = (alpha[i] - h[i-1] * z[i-1]) / l[i];
|
||||
}
|
||||
l[n-1] = 1.0;
|
||||
mu[n-1] = 0.0;
|
||||
z[n-1] = 0.0;
|
||||
|
||||
z[n-1] = 0.0;
|
||||
|
||||
c[n] = 0.0;
|
||||
b[n] = 0.0;
|
||||
d[n] = 0.0;
|
||||
@ -777,7 +766,7 @@ void FixBocs::build_cubic_splines( double **data )
|
||||
d[j] = (c[j+1]-c[j])/(3.0 * h[j]);
|
||||
}
|
||||
splines = (double **) calloc(5,sizeof(double *));
|
||||
|
||||
|
||||
for ( idx = 0; idx < 5; ++idx)
|
||||
{
|
||||
splines[idx] = (double *) calloc(n-1,sizeof(double));
|
||||
@ -1488,15 +1477,15 @@ int FixBocs::modify_param(int narg, char **arg)
|
||||
|
||||
if (p_match_flag) // NJD MRD
|
||||
{
|
||||
if ( p_basis_type == 0 )
|
||||
{
|
||||
((ComputePressureBocs *)pressure)->send_cg_info(p_basis_type, N_p_match,
|
||||
if ( p_basis_type == 0 )
|
||||
{
|
||||
((ComputePressureBocs *)pressure)->send_cg_info(p_basis_type, N_p_match,
|
||||
p_match_coeffs, N_mol, vavg);
|
||||
}
|
||||
else if ( p_basis_type == 1 || p_basis_type == 2 )
|
||||
{
|
||||
((ComputePressureBocs *)pressure)->send_cg_info(p_basis_type, splines,
|
||||
spline_length );
|
||||
else if ( p_basis_type == 1 || p_basis_type == 2 )
|
||||
{
|
||||
((ComputePressureBocs *)pressure)->send_cg_info(p_basis_type, splines,
|
||||
spline_length );
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
@ -9,20 +9,18 @@
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
-------------------------------------------------------------------------
|
||||
USER-BOCS written by: Nicholas J. H. Dunn and Michael R. DeLyser
|
||||
from The Pennsylvania State University
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
|
||||
#ifdef FIX_CLASS
|
||||
// MRD NJD
|
||||
|
||||
FixStyle(bocs,FixBocs)
|
||||
|
||||
#else
|
||||
|
||||
|
||||
// MRD NJD
|
||||
#ifndef LMP_FIX_BOCS_H
|
||||
#define LMP_FIX_BOCS_H
|
||||
|
||||
@ -30,7 +28,7 @@ FixStyle(bocs,FixBocs)
|
||||
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
// MRD NJD
|
||||
|
||||
class FixBocs : public Fix {
|
||||
public:
|
||||
FixBocs(class LAMMPS *, int, char **); // MRD NJD
|
||||
@ -54,10 +52,6 @@ class FixBocs : public Fix {
|
||||
virtual void *extract(const char*,int &);
|
||||
double memory_usage();
|
||||
|
||||
// MRD NJD
|
||||
int read_F_table(char *, int);
|
||||
void build_cubic_splines(double **);
|
||||
|
||||
|
||||
protected:
|
||||
int dimension,which;
|
||||
@ -97,7 +91,7 @@ class FixBocs : public Fix {
|
||||
int N_p_match;
|
||||
double *p_match_coeffs;
|
||||
double ** splines;
|
||||
int spline_length;
|
||||
int spline_length;
|
||||
|
||||
|
||||
int nlevels_respa;
|
||||
@ -156,6 +150,9 @@ class FixBocs : public Fix {
|
||||
void nhc_temp_integrate();
|
||||
void nhc_press_integrate();
|
||||
|
||||
int read_F_table(char *, int);
|
||||
void build_cubic_splines(double **);
|
||||
|
||||
virtual void nve_x(); // may be overwritten by child classes
|
||||
virtual void nve_v();
|
||||
virtual void nh_v_press();
|
||||
@ -183,64 +180,64 @@ Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Target temperature for fix nvt/npt/nph cannot be 0.0
|
||||
E: Target temperature for fix bocs cannot be 0.0
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Invalid fix nvt/npt/nph command for a 2d simulation
|
||||
E: Invalid fix bocs command for a 2d simulation
|
||||
|
||||
Cannot control z dimension in a 2d model.
|
||||
|
||||
E: Fix nvt/npt/nph dilate group ID does not exist
|
||||
E: Fix bocs dilate group ID does not exist
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Invalid fix nvt/npt/nph command pressure settings
|
||||
E: Invalid fix bocs command pressure settings
|
||||
|
||||
If multiple dimensions are coupled, those dimensions must be
|
||||
specified.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph on a non-periodic dimension
|
||||
E: Cannot use fix bocs on a non-periodic dimension
|
||||
|
||||
When specifying a diagonal pressure component, the dimension must be
|
||||
periodic.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension
|
||||
E: Cannot use fix bocs on a 2nd non-periodic dimension
|
||||
|
||||
When specifying an off-diagonal pressure component, the 2nd of the two
|
||||
dimensions must be periodic. E.g. if the xy component is specified,
|
||||
then the y dimension must be periodic.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension
|
||||
E: Cannot use fix bocs with yz scaling when z is non-periodic dimension
|
||||
|
||||
The 2nd dimension in the barostatted tilt factor must be periodic.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension
|
||||
E: Cannot use fix bocs with xz scaling when z is non-periodic dimension
|
||||
|
||||
The 2nd dimension in the barostatted tilt factor must be periodic.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension
|
||||
E: Cannot use fix bocs with xy scaling when y is non-periodic dimension
|
||||
|
||||
The 2nd dimension in the barostatted tilt factor must be periodic.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling
|
||||
E: Cannot use fix bocs with both yz dynamics and yz scaling
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling
|
||||
E: Cannot use fix bocs with both xz dynamics and xz scaling
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling
|
||||
E: Cannot use fix bocs with both xy dynamics and xy scaling
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box
|
||||
E: Can not specify Pxy/Pxz/Pyz in fix bocs with non-triclinic box
|
||||
|
||||
Only triclinic boxes can be used with off-diagonal pressure components.
|
||||
See the region prism command for details.
|
||||
|
||||
E: Invalid fix nvt/npt/nph pressure settings
|
||||
E: Invalid fix bocs pressure settings
|
||||
|
||||
Settings for coupled dimensions must be the same.
|
||||
|
||||
@ -251,12 +248,12 @@ Self-explanatory.
|
||||
E: Using update dipole flag requires atom attribute mu
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
|
||||
E: The dlm flag must be used with update dipole
|
||||
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Fix nvt/npt/nph damping parameters must be > 0.0
|
||||
E: Fix bocs damping parameters must be > 0.0
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
@ -264,15 +261,15 @@ E: Cannot use fix npt and fix deform on same component of stress tensor
|
||||
|
||||
This would be changing the same box dimension twice.
|
||||
|
||||
E: Temperature ID for fix nvt/npt does not exist
|
||||
E: Temperature ID for fix bocs does not exist
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Pressure ID for fix npt/nph does not exist
|
||||
E: Pressure ID for fix bocs does not exist
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state
|
||||
E: Fix bocs has tilted box too far in one step - periodic cell is too far from equilibrium state
|
||||
|
||||
Self-explanatory. The change in the box tilt is too extreme
|
||||
on a short timescale.
|
||||
|
||||
Reference in New Issue
Block a user