90 lines
3.9 KiB
Groff
90 lines
3.9 KiB
Groff
LAMMPS (30 Jun 2020)
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using 1 OpenMP thread(s) per MPI task
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# Kob and Andersen model Phys. Rev. E 51, 4626 (1995)
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units lj
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atom_style atomic
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pair_style lj/cut 2.5
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pair_modify shift yes
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read_data data.widom.lj
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4000000 9.4000000 9.4000000)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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1000 atoms
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reading velocities ...
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1000 velocities
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read_data CPU = 0.002 seconds
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pair_coeff 1 1 1.0 1.0 2.5
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pair_coeff 1 2 1.5 0.8 2.0
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pair_coeff 2 2 0.5 0.88 2.2
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neighbor 0.3 bin
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neigh_modify delay 0 every 5 check yes
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fix mywidom all widom 10 100000 2 29494 0.75
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fix 1 all langevin 0.75 0.75 0.1 48279 zero yes
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fix 2 all nve
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timestep 0.002
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thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]
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thermo 10
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run 100
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Neighbor list info ...
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update every 5 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 7 7 7
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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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.13 | 3.131 Mbytes
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Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3]
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0 0.75021245 -6.4204308 -5.2962374 7.2962696 830.584 1.2039721 0 0 830.584
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10 0.74279259 -6.4332442 -5.3201696 7.2071344 830.584 1.2039721 -3.4462258 98.984938 830.584
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20 0.73016272 -6.4222911 -5.3281423 7.2714238 830.584 1.2039721 -4.4887329 397.41346 830.584
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30 0.74416342 -6.429139 -5.3140101 7.2713375 830.584 1.2039721 -4.3313574 322.19056 830.584
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40 0.73295457 -6.4370942 -5.3387618 7.227091 830.584 1.2039721 -4.7419281 557.00309 830.584
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50 0.76914235 -6.4473959 -5.2948361 7.2179148 830.584 1.2039721 -3.1794069 69.352982 830.584
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60 0.74099083 -6.4433012 -5.3329265 7.204973 830.584 1.2039721 -3.5231065 109.66994 830.584
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70 0.74514671 -6.4288463 -5.312244 7.2771269 830.584 1.2039721 -1.0154832 3.8727995 830.584
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80 0.72787097 -6.4457574 -5.3550427 7.1130709 830.584 1.2039721 -3.6691709 133.2501 830.584
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90 0.78452846 -6.5034376 -5.3278217 6.8238659 830.584 1.2039721 -2.0798339 16.008373 830.584
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100 0.77188499 -6.487313 -5.3306433 6.9133194 830.584 1.2039721 -2.066579 15.727938 830.584
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Loop time of 3.37748 on 4 procs for 100 steps with 1000 atoms
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Performance: 5116.239 tau/day, 29.608 timesteps/s
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98.7% 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 | 0.02025 | 0.020952 | 0.021322 | 0.3 | 0.62
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Neigh | 0.0059071 | 0.0060568 | 0.0061543 | 0.1 | 0.18
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Comm | 0.016558 | 0.059554 | 0.094282 | 12.2 | 1.76
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Output | 0.00022173 | 0.00042927 | 0.0010471 | 0.0 | 0.01
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Modify | 3.2552 | 3.2902 | 3.3335 | 1.7 | 97.42
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Other | | 0.0003003 | | | 0.01
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Nlocal: 250.000 ave 256 max 242 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Nghost: 1666.00 ave 1670 max 1659 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 11538.0 ave 11832 max 11091 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 46152
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Ave neighs/atom = 46.152000
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Neighbor list builds = 10
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Dangerous builds = 0
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Total wall time: 0:00:03
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