forked from lijiext/lammps
110 lines
3.5 KiB
Groff
110 lines
3.5 KiB
Groff
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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 1 by 1 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 = 0.000547171 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) = 2.644 | 2.644 | 2.644 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 0.74213042 -6.7245488 0 -5.6135795 -3.1363153
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20 0.36167746 -6.1681704 0 -5.6267393 -0.40461854
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30 0.4684512 -6.3315744 0 -5.630303 -1.0390065
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40 0.46774191 -6.3308002 0 -5.6305906 -1.077533
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50 0.48323399 -6.3533122 0 -5.6299109 -1.1506287
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60 0.49569105 -6.3711644 0 -5.6291149 -1.2296104
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70 0.5208333 -6.4096336 0 -5.6299462 -1.4483636
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80 0.53708431 -6.4345933 0 -5.6305781 -1.5945708
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90 0.52618946 -6.4185937 0 -5.6308881 -1.5264055
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100 0.52862701 -6.4231724 0 -5.6318178 -1.5714077
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Loop time of 0.065218 on 1 procs for 100 steps with 500 atoms
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Performance: 662394.104 tau/day, 1533.320 timesteps/s
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99.9% CPU use with 1 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 | 0.053584 | 0.053584 | 0.053584 | 0.0 | 82.16
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Neigh | 0.0075939 | 0.0075939 | 0.0075939 | 0.0 | 11.64
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Comm | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 3.47
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Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.32
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Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 1.70
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Other | | 0.0004568 | | | 0.70
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1946 ave 1946 max 1946 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 19572 ave 19572 max 19572 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 19572
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Ave neighs/atom = 39.144
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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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