114 lines
5.1 KiB
Groff
114 lines
5.1 KiB
Groff
LAMMPS (18 Sep 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# ***
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# Example input for including electronic stopping effects using fix electron/stopping/fit
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# Si lattice with one primary knock-on atom (PKA) - single species simulation
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# ***
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units metal
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boundary p p p
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lattice diamond 5.431
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Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
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region box block -10 10 -10 10 -10 10
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create_box 1 box
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Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 64000 atoms
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create_atoms CPU = 0.008 seconds
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pair_style tersoff/zbl
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pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
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Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15
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mass 1 28.0855
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velocity all create 300 42534 mom yes rot yes
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group pka id 1
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1 atoms in group pka
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velocity pka set 1120 1620 400
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fix 1 all nve
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fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
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fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
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thermo 5
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thermo_style custom step dt time temp pe ke f_3
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thermo_modify lost warn flush yes
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#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
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#dump_modify 0 first yes
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run 100
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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 = 5
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ghost atom cutoff = 5
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binsize = 2.5, bins = 44 44 44
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair tersoff/zbl, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes
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Step Dt Time Temp PotEng KinEng f_3
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0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0
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5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393
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10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868
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15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915
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20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676
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25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028
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30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296
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35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212
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40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641
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45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046
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50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001
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55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217
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60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982
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65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643
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70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808
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75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974
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80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364
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85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995
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90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382
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95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982
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100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357
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Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms
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Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s
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99.8% 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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---------------------------------------------------------------
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Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68
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Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21
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Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17
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Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02
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Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80
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Other | | 0.0229 | | | 0.11
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Nlocal: 64000.0 ave 64000 max 64000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 18341.0 ave 18341 max 18341 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1791990
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Ave neighs/atom = 27.999844
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Neighbor list builds = 7
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Dangerous builds = 2
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:20
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