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 2 by 2 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 = 0.003 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) = 7.777 | 7.777 | 7.777 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 9.2462211e-06 9.0354422e-05 21252.059 -296277.66 175808.08 38.834403
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10 6.1568847e-06 0.00013003069 21246.736 -296250.63 175764.05 55.881913
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15 4.8997821e-06 0.00015681555 21242.649 -296228.27 175730.24 67.387669
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20 5.8536714e-06 0.00018286203 21239.571 -296213.99 175704.78 78.574187
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25 7.0160073e-06 0.00021483347 21237.285 -296208.8 175685.86 92.303599
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30 8.2556386e-06 0.00025082046 21236.035 -296213.99 175675.53 107.75609
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35 6.4735852e-06 0.00029193023 21233.474 -296210.34 175654.34 125.40713
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40 7.3441556e-06 0.00032559783 21231.197 -296205.94 175635.5 139.86082
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45 6.9483099e-06 0.00036267022 21230.21 -296213.68 175627.34 155.77487
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50 7.2213562e-06 0.0003965413 21230.513 -296230.74 175629.84 170.31441
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55 1.0776037e-05 0.00044219672 21230.024 -296246.38 175625.8 189.91293
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60 5.7538246e-06 0.0004833796 21226.067 -296231.34 175593.06 207.58996
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65 5.856213e-06 0.00051099409 21222.546 -296213.98 175563.94 219.44067
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70 6.7431217e-06 0.00054250526 21220.18 -296207.92 175544.37 232.96164
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75 7.0518411e-06 0.00057646788 21219.781 -296219.18 175541.07 247.53344
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80 1.7829072e-05 0.00062207162 21221.276 -296251.34 175553.43 267.1008
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85 2.1894958e-05 0.0007395084 21218.04 -296274.95 175526.66 317.49073
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90 8.2365472e-06 0.00081516502 21211.25 -296251.55 175470.49 349.94629
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95 5.1493496e-06 0.00084788428 21205.333 -296216.57 175421.54 363.97777
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100 5.7652664e-06 0.00087648406 21200.171 -296186.3 175378.84 376.23905
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Loop time of 5.23182 on 4 procs for 100 steps with 64000 atoms
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Performance: 0.010 ns/day, 2520.759 hours/ns, 19.114 timesteps/s
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99.7% 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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---------------------------------------------------------------
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Pair | 4.8069 | 4.8618 | 4.9229 | 2.0 | 92.93
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Neigh | 0.11442 | 0.11856 | 0.12948 | 1.8 | 2.27
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Comm | 0.040943 | 0.098988 | 0.15807 | 14.7 | 1.89
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Output | 0.0013075 | 0.0014801 | 0.0019936 | 0.8 | 0.03
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Modify | 0.14496 | 0.14502 | 0.1451 | 0.0 | 2.77
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Other | | 0.005981 | | | 0.11
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Nlocal: 16000.0 ave 16017 max 15987 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Nghost: 8044.00 ave 8058 max 8026 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 447998.0 ave 448471 max 447634 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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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: 0:00:05
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