157 lines
6.7 KiB
Groff
157 lines
6.7 KiB
Groff
LAMMPS (4 May 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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units real
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lattice sc 5.0
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Lattice spacing in x,y,z = 5 5 5
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region box block -110 60 -30 220 -90 130 units box
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create_box 2 box
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Created orthogonal box = (-110 -30 -90) to (60 220 130)
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1 by 1 by 1 MPI processor grid
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region particles cylinder y 0 -30 47 130 190 units box
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create_atoms 1 region particles
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Created 3601 atoms
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using lattice units in orthogonal box = (-110 -30 -90) to (60 220 130)
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create_atoms CPU = 0.001 seconds
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region lid cylinder y 0 -30 47 190 200 units box
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group mobile type 1
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3601 atoms in group mobile
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create_atoms 2 mesh race_track.stl units box
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Reading STL object Georgs Murmelbahn from file race_track.stl
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read 9472 triangles with 1.00 atoms per triangle added in recursive bisection mode
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Created 9472 atoms
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using box units in orthogonal box = (-110 -30 -90) to (60 220 130)
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create_atoms CPU = 0.040 seconds
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group mesh type 2
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9472 atoms in group mesh
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mass * 39.95
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pair_style lj/cut 8.76
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pair_coeff 1 1 0.2339 3.504
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pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0))
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pair_coeff 1 2 0.2339 7.008 7.8662140345520858986
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pair_coeff 2 2 0.0 1.0
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balance 1.1 shift xyz 10 1.01
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Balancing ...
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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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 = 10.76
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ghost atom cutoff = 10.76
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binsize = 5.38, bins = 32 47 41
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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neigh_modify exclude type 2 2
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timestep 1.0
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fix track mesh setforce 0.0 0.0 0.0
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fix pull mobile addforce 0.0 -0.05 0.0 region particles
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fix dir mobile oneway 10 lid -y
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fix move mobile nve
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fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0
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minimize 0.0 0.0 1000 1000
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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 4.803 | 4.803 | 4.803 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0 737062.81 0 737062.81 21986.781 9350000
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67 0 -2063.91 0 -2063.91 -5.0227698 9350000
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Loop time of 0.517938 on 1 procs for 67 steps with 13073 atoms
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99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = linesearch alpha is zero
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Energy initial, next-to-last, final =
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737062.806250078 -2063.90998808136 -2063.90998808136
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Force two-norm initial, final = 689296.27 22.226599
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Force max component initial, final = 336546.89 0.90593277
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Final line search alpha, max atom move = 1.2850327e-11 1.1641532e-11
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Iterations, force evaluations = 67 393
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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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---------------------------------------------------------------
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Pair | 0.38475 | 0.38475 | 0.38475 | 0.0 | 74.28
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Neigh | 0.037593 | 0.037593 | 0.037593 | 0.0 | 7.26
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Comm | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.30
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0.032572 | 0.032572 | 0.032572 | 0.0 | 6.29
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Other | | 0.0615 | | | 11.87
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Nlocal: 13073 ave 13073 max 13073 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 590 ave 590 max 590 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 66778 ave 66778 max 66778 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 66778
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Ave neighs/atom = 5.1080854
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Neighbor list builds = 5
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Dangerous builds = 0
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reset_timestep 0 time 0.0
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velocity mobile create 150.0 54634234
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compute ptemp mobile temp
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thermo_modify temp ptemp
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WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520)
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thermo 1000
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# dump 1 all atom 1000 race.lammpstrj
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run 10000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 3.678 | 3.678 | 3.678 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 150 -2063.91 0 -454.27256 2.8467694 9350000
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1000 197.01825 -1960.8576 0 153.32871 13.788868 9350000
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2000 216.32291 -2037.8959 0 283.44712 13.915645 9350000
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3000 239.06547 -2059.8437 0 505.54782 14.550975 9350000
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4000 266.60476 -2076.3375 0 784.57583 17.457495 9350000
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5000 299.6816 -2109.6562 0 1106.202 19.375766 9350000
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6000 335.17037 -2129.5487 0 1467.1364 24.636144 9350000
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7000 367.9265 -2101.7855 0 1846.4029 33.591291 9350000
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8000 404.7304 -2144.8541 0 2198.2739 43.134333 9350000
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9000 435.75368 -2180.3183 0 2495.7179 53.466409 9350000
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10000 457.96804 -2194.6681 0 2719.7486 64.521177 9350000
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Loop time of 12.1711 on 1 procs for 10000 steps with 13073 atoms
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Performance: 70.988 ns/day, 0.338 hours/ns, 821.617 timesteps/s
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99.9% CPU use with 1 MPI tasks x 1 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 | 9.4572 | 9.4572 | 9.4572 | 0.0 | 77.70
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Neigh | 1.1196 | 1.1196 | 1.1196 | 0.0 | 9.20
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Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 0.35
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Output | 0.00042467 | 0.00042467 | 0.00042467 | 0.0 | 0.00
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Modify | 1.241 | 1.241 | 1.241 | 0.0 | 10.20
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Other | | 0.31 | | | 2.55
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Nlocal: 13073 ave 13073 max 13073 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 590 ave 590 max 590 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 112709 ave 112709 max 112709 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 112709
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Ave neighs/atom = 8.62151
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Neighbor list builds = 129
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Dangerous builds = 0
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Total wall time: 0:00:12
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