164 lines
6.9 KiB
Groff
164 lines
6.9 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 2 by 2 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 = 0.036 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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rebalancing time: 0.001 seconds
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iteration count = 17
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initial/final maximal load/proc = 6175 4316
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initial/final imbalance factor = 1.8893903 1.3205844
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x cuts: 0 1
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y cuts: 0 0.5859375 1
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z cuts: 0 0.36376953 1
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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) = 4.506 | 4.54 | 4.57 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 0.373091 on 4 procs for 67 steps with 13073 atoms
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98.7% CPU use with 4 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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737062.806250145 -2063.90998808134 -2063.90998808134
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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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Pair | 0.0023911 | 0.098676 | 0.3067 | 39.6 | 26.45
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Neigh | 0.0054604 | 0.0097001 | 0.017713 | 4.9 | 2.60
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Comm | 0.0072159 | 0.22319 | 0.32344 | 27.2 | 59.82
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0.003044 | 0.0084861 | 0.018696 | 6.5 | 2.27
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Other | | 0.03304 | | | 8.86
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Nlocal: 3268.25 ave 4314 max 2222 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 1010.75 ave 1101 max 792 min
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Histogram: 1 0 0 0 0 0 0 0 1 2
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Neighs: 16694.5 ave 52643 max 0 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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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) = 3.481 | 3.598 | 3.711 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 43.134332 9350000
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9000 435.7537 -2180.3187 0 2495.7178 53.466393 9350000
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10000 457.96586 -2194.6411 0 2719.7522 64.522003 9350000
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Loop time of 4.60636 on 4 procs for 10000 steps with 13073 atoms
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Performance: 187.567 ns/day, 0.128 hours/ns, 2170.909 timesteps/s
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99.2% CPU use with 4 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 | 2.0632 | 2.4782 | 2.963 | 25.3 | 53.80
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Neigh | 0.18255 | 0.30042 | 0.52984 | 25.5 | 6.52
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Comm | 0.40668 | 1.1595 | 1.7224 | 51.6 | 25.17
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Output | 0.00032705 | 0.00053493 | 0.00067573 | 0.0 | 0.01
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Modify | 0.22563 | 0.32471 | 0.53003 | 21.1 | 7.05
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Other | | 0.3429 | | | 7.44
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Nlocal: 3268.25 ave 6890 max 1643 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Nghost: 1701 ave 2074 max 1456 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 28177.5 ave 34170 max 21435 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 112710
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Ave neighs/atom = 8.6215865
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Neighbor list builds = 129
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Dangerous builds = 0
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Total wall time: 0:00:05
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