93 lines
3.3 KiB
Groff
93 lines
3.3 KiB
Groff
LAMMPS (24 Dec 2020)
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using 1 OpenMP thread(s) per MPI task
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units metal
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boundary p p p
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read_data vacancy.data
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0711250 8.0711250 8.0711250)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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31 atoms
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read_data CPU = 0.001 seconds
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pair_style agni
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pair_coeff * * Al_jpc.agni Al
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Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
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WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
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WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
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WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
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neighbor 0.3 bin
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neigh_modify delay 2 check yes
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timestep 0.0005
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velocity all create 1000 12345
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fix 1 all nvt temp 900 900 200
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fix 5 all momentum 1 linear 1 1 1
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thermo 100
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thermo_style custom step ke etotal temp
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dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
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run 1000
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Neighbor list info ...
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update every 1 steps, delay 2 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.3
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ghost atom cutoff = 8.3
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binsize = 4.15, bins = 2 2 2
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair agni, 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) = 4.227 | 4.227 | 4.227 Mbytes
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Step KinEng TotEng Temp
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0 3.8778043 3.8778043 1000
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100 2.9986264 2.9986264 773.27944
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200 3.6860316 3.6860316 950.54606
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300 3.8133152 3.8133152 983.36966
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400 3.7330288 3.7330288 962.66559
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500 3.5875468 3.5875468 925.149
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600 3.5331519 3.5331519 911.12176
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700 2.6509452 2.6509452 683.62015
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800 3.3763492 3.3763492 870.68579
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900 3.9036736 3.9036736 1006.6711
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1000 3.0884821 3.0884821 796.45125
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Loop time of 0.91769 on 4 procs for 1000 steps with 31 atoms
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Performance: 47.075 ns/day, 0.510 hours/ns, 1089.693 timesteps/s
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95.2% 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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---------------------------------------------------------------
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Pair | 0.67405 | 0.76047 | 0.81748 | 6.1 | 82.87
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Neigh | 0.0015411 | 0.001691 | 0.001774 | 0.2 | 0.18
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Comm | 0.091364 | 0.14959 | 0.23513 | 13.8 | 16.30
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Output | 0.00027996 | 0.00040391 | 0.00075917 | 0.0 | 0.04
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Modify | 0.0028397 | 0.0039247 | 0.0050072 | 1.7 | 0.43
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Other | | 0.001611 | | | 0.18
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Nlocal: 7.75000 ave 8 max 7 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 617.250 ave 621 max 612 min
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Histogram: 1 0 0 0 0 0 2 0 0 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: 1090.00 ave 1131 max 993 min
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Histogram: 1 0 0 0 0 0 0 0 1 2
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Total # of neighbors = 4360
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Ave neighs/atom = 140.64516
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Neighbor list builds = 53
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:00
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