116 lines
5.1 KiB
Groff
116 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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# Al lattice with a single incident Cu atom - multiple 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 fcc 4.0495
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Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000
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region box block -10 10 -10 10 -10 10
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create_box 2 box
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Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
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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 32000 atoms
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create_atoms CPU = 0.004 seconds
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pair_style eam/alloy
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pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
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Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01
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mass 1 26.982
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mass 2 63.546
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velocity all create 300 42534 mom yes rot yes
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set atom 1 type 2
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Setting atom values ...
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1 settings made for type
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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 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-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 = 8.6825
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ghost atom cutoff = 8.6825
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binsize = 4.34125, bins = 19 19 19
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/alloy, 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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 23.27 | 23.27 | 23.27 Mbytes
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Step Dt Time Temp PotEng KinEng f_3
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0 2.4879625e-05 0 53029.167 -106186.96 219339 0
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5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257
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10 1.0341799e-05 0.00021830163 53006.803 -106159.67 219246.49 64.866504
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15 5.6753071e-06 0.0002583636 52996.09 -106127.26 219202.18 76.766363
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20 4.0862476e-06 0.0002830119 52987.566 -106099.31 219166.93 84.086344
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25 3.3677164e-06 0.00030179992 52980.99 -106077.67 219139.73 89.665096
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30 3.0218093e-06 0.00031784053 52976.302 -106063.03 219120.34 94.427505
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35 2.8935922e-06 0.00033262008 52973.489 -106055.77 219108.7 98.815168
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40 2.9394209e-06 0.00034711037 52972.541 -106056.15 219104.78 103.11678
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45 3.1822694e-06 0.00036220043 52973.425 -106064.3 219108.44 107.59642
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50 3.743784e-06 0.00037905999 52976.072 -106080.26 219119.38 112.60152
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55 5.0685177e-06 0.0003999287 52980.344 -106104.15 219137.05 118.79722
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60 1.0189784e-05 0.00043198334 52985.861 -106136.52 219159.88 128.31484
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65 1.8636384e-05 0.00052946777 52985.275 -106162.53 219157.45 157.2625
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70 1.844772e-05 0.00061001061 52977.927 -106155.89 219127.06 181.17691
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75 2.4893022e-05 0.00072690857 52972.391 -106168.08 219104.16 215.88136
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80 7.390618e-06 0.00081149431 52959.379 -106139.89 219050.34 240.98969
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85 4.1547853e-06 0.00084037647 52948.078 -106101.74 219003.59 249.56079
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90 2.9763749e-06 0.00085843347 52938.03 -106065.54 218962.03 254.91825
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95 2.3727508e-06 0.00087197081 52929.043 -106032.37 218924.86 258.93397
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100 2.0138478e-06 0.00088304936 52921.103 -106002.81 218892.02 262.21977
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Loop time of 9.53154 on 1 procs for 100 steps with 32000 atoms
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Performance: 0.002 ns/day, 13147.213 hours/ns, 10.491 timesteps/s
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99.7% 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 | 8.815 | 8.815 | 8.815 | 0.0 | 92.48
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Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 4.03
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Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 0.30
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Output | 0.0025912 | 0.0025912 | 0.0025912 | 0.0 | 0.03
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Modify | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.00
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Other | | 0.01456 | | | 0.15
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Nlocal: 32000.0 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 26825.0 ave 26825 max 26825 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.81599e+06 ave 2.81599e+06 max 2.81599e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2815993
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Ave neighs/atom = 87.999781
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Neighbor list builds = 5
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Dangerous builds = 3
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:09
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