173 lines
7.1 KiB
Groff
173 lines
7.1 KiB
Groff
LAMMPS (20 Nov 2019)
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WARNING-WARNING-WARNING-WARNING-WARNING
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This LAMMPS executable was compiled using C++98 compatibility.
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Please report the compiler info below at https://github.com/lammps/lammps/issues/1659
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GNU C++ 4.8.5
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WARNING-WARNING-WARNING-WARNING-WARNING
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Reading data file ...
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orthogonal box = (10 -10 -15) to (30 20 10)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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118 atoms
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scanning bonds ...
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4 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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18 = max dihedrals/atom
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scanning impropers ...
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4 = max impropers/atom
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reading bonds ...
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123 bonds
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reading angles ...
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221 angles
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reading dihedrals ...
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302 dihedrals
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reading impropers ...
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115 impropers
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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4 = max # of 1-2 neighbors
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10 = max # of 1-3 neighbors
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19 = max # of 1-4 neighbors
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22 = max # of special neighbors
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special bonds CPU = 0.000239905 secs
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read_data CPU = 0.0080783 secs
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Read molecule mol1:
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31 atoms with max type 10
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30 bonds with max type 15
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53 angles with max type 29
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66 dihedrals with max type 39
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31 impropers with max type 5
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Read molecule mol2:
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31 atoms with max type 10
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30 bonds with max type 17
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55 angles with max type 36
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75 dihedrals with max type 51
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34 impropers with max type 5
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Read molecule mol3:
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31 atoms with max type 11
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30 bonds with max type 18
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53 angles with max type 37
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72 dihedrals with max type 53
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31 impropers with max type 5
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Read molecule mol4:
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42 atoms with max type 11
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41 bonds with max type 18
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73 angles with max type 41
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96 dihedrals with max type 54
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43 impropers with max type 5
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Read molecule mol5:
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42 atoms with max type 11
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41 bonds with max type 18
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75 angles with max type 37
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108 dihedrals with max type 53
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46 impropers with max type 5
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Read molecule mol6:
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42 atoms with max type 11
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41 bonds with max type 19
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73 angles with max type 50
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102 dihedrals with max type 66
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43 impropers with max type 22
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dynamic group bond_react_MASTER_group defined
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dynamic group statted_grp_REACT defined
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10
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ghost atom cutoff = 10
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binsize = 5, bins = 4 6 5
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/class2, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) fix bond/react, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.45 | 16.63 Mbytes
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Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4]
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0 300 0 0 0 0
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50 391.52956 1 0 0 0
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100 475.26826 1 1 0 0
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150 605.26215 1 1 1 0
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200 545.7485 1 1 1 0
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250 461.64929 1 1 1 1
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300 452.10611 1 1 1 1
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350 379.61671 1 1 1 1
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400 331.22444 1 1 1 1
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450 275.63969 1 1 1 1
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500 316.63407 1 1 1 1
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550 261.39841 1 1 1 1
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600 313.70928 1 1 1 1
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650 294.24011 1 1 1 1
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700 285.81736 1 1 1 1
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750 340.37496 1 1 1 1
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800 333.2496 1 1 1 1
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850 307.40826 1 1 1 1
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900 304.68718 1 1 1 1
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950 328.0289 1 1 1 1
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1000 290.22808 1 1 1 1
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1050 272.78518 1 1 1 1
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1100 291.30546 1 1 1 1
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1150 320.33992 1 1 1 1
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1200 330.57057 1 1 1 1
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1250 300.51008 1 1 1 1
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1300 293.6209 1 1 1 1
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1350 324.36604 1 1 1 1
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1400 331.15408 1 1 1 1
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1450 302.23396 1 1 1 1
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1500 297.55562 1 1 1 1
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1550 277.3187 1 1 1 1
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1600 289.66052 1 1 1 1
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1650 281.85404 1 1 1 1
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1700 293.4999 1 1 1 1
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1750 306.21866 1 1 1 1
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1800 283.22695 1 1 1 1
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1850 295.10472 1 1 1 1
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1900 317.38431 1 1 1 1
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1950 305.14824 1 1 1 1
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2000 289.00909 1 1 1 1
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Loop time of 0.689125 on 4 procs for 2000 steps with 118 atoms
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Performance: 250.753 ns/day, 0.096 hours/ns, 2902.231 timesteps/s
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100.0% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 0.02002 | 0.030617 | 0.053133 | 7.7 | 4.44
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Bond | 0.10356 | 0.18908 | 0.22691 | 11.6 | 27.44
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Neigh | 0.16721 | 0.17002 | 0.17247 | 0.5 | 24.67
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Comm | 0.057286 | 0.12002 | 0.21612 | 17.0 | 17.42
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Output | 0.00028991 | 0.00034121 | 0.00049323 | 0.0 | 0.05
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Modify | 0.17626 | 0.17675 | 0.17721 | 0.1 | 25.65
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Other | | 0.002287 | | | 0.33
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Nlocal: 29.5 ave 41 max 18 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Nghost: 306 ave 349 max 269 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Neighs: 1084.5 ave 2154 max 397 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 4338
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Ave neighs/atom = 36.7627
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Ave special neighs/atom = 10.5763
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Neighbor list builds = 2000
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:01
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