110 lines
3.5 KiB
Groff
110 lines
3.5 KiB
Groff
LAMMPS (19 Sep 2019)
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# Ar in lj units
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# simulation params in reduced units
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# settable from command line
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# epsilon = sigma = mass = 1.0
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variable x index 5
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variable y index 5
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variable z index 5
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variable rhostar index 0.8842
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variable dt index 0.005
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variable cutoff index 2.5
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variable skin index 0.3
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variable tinitial index 1.0
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variable nthermo index 10
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variable nsteps index 100
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# script
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units lj
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atom_style atomic
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lattice fcc ${rhostar}
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lattice fcc 0.8842
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Lattice spacing in x,y,z = 1.65388 1.65388 1.65388
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region box block 0 $x 0 $y 0 $z
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region box block 0 5 0 $y 0 $z
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region box block 0 5 0 5 0 $z
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region box block 0 5 0 5 0 5
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create_box 1 box
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Created orthogonal box = (0 0 0) to (8.26938 8.26938 8.26938)
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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 500 atoms
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create_atoms CPU = 0.000570774 secs
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mass 1 1.0
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velocity all create ${tinitial} 12345
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velocity all create 1.0 12345
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pair_style lj/cut ${cutoff}
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0
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neighbor ${skin} bin
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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timestep ${dt}
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timestep 0.005
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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 20 steps, delay 0 steps, check no
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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 = 6 6 6
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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) = 2.609 | 2.609 | 2.609 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -7.1026383 0 -5.6056383 -5.1224757
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10 0.73621446 -6.7154544 0 -5.6133413 -3.089257
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20 0.35775263 -6.1618707 0 -5.626315 -0.37875949
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30 0.47139877 -6.3359656 0 -5.6302816 -1.1018761
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40 0.46337135 -6.3247084 0 -5.6310415 -1.0985336
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50 0.48738877 -6.360393 0 -5.630772 -1.2274707
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60 0.50832261 -6.3913892 0 -5.6304302 -1.374293
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70 0.50988271 -6.3936997 0 -5.6304053 -1.4112286
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80 0.53931444 -6.4367444 0 -5.6293906 -1.6484686
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90 0.55277272 -6.4563334 0 -5.6288326 -1.760598
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100 0.54916776 -6.4507537 0 -5.6286495 -1.728837
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Loop time of 0.0237499 on 4 procs for 100 steps with 500 atoms
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Performance: 1818955.951 tau/day, 4210.546 timesteps/s
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97.1% CPU use with 4 MPI tasks x no 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 | 0.0098808 | 0.011585 | 0.015043 | 1.9 | 48.78
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Neigh | 0.0015168 | 0.0017335 | 0.001997 | 0.4 | 7.30
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Comm | 0.005949 | 0.0097297 | 0.011739 | 2.3 | 40.97
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Output | 0.00019789 | 0.0002324 | 0.00032282 | 0.0 | 0.98
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Modify | 0.00021482 | 0.00025994 | 0.00031853 | 0.0 | 1.09
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Other | | 0.0002095 | | | 0.88
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Nlocal: 125 ave 133 max 117 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Nghost: 1099 ave 1107 max 1091 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 4909 ave 5493 max 4644 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 19636
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Ave neighs/atom = 39.272
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Neighbor list builds = 5
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Dangerous builds not checked
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Total wall time: 0:00:00
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