forked from lijiext/lammps
162 lines
6.5 KiB
Groff
162 lines
6.5 KiB
Groff
LAMMPS (09 Jan 2020)
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
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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 800 atoms
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create_atoms CPU = 0.000379 secs
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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#dump 1 all atom 100 dump.min
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#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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thermo 100
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run 1000
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Neighbor list info ...
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update every 1 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 = 22 22 1
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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/2d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136052 -0.77935263 0 2.5301106 15.833296
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600 3.3888915 -0.85213743 0 2.532518 15.162759
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700 3.2123675 -0.67642318 0 2.5319289 16.310565
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800 3.3016275 -0.76569171 0 2.5318087 15.639335
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900 3.4639203 -0.92788002 0 2.5317104 14.765912
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1000 3.3256788 -0.79078181 0 2.5307399 15.599298
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Loop time of 0.15409 on 1 procs for 1000 steps with 800 atoms
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Performance: 2803556.363 tau/day, 6489.714 timesteps/s
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97.5% 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 | 0.094416 | 0.094416 | 0.094416 | 0.0 | 61.27
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Neigh | 0.041223 | 0.041223 | 0.041223 | 0.0 | 26.75
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Comm | 0.003956 | 0.003956 | 0.003956 | 0.0 | 2.57
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Output | 0.000253 | 0.000253 | 0.000253 | 0.0 | 0.16
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Modify | 0.010146 | 0.010146 | 0.010146 | 0.0 | 6.58
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Other | | 0.004096 | | | 2.66
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 317 ave 317 max 317 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7743 ave 7743 max 7743 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7743
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Ave neighs/atom = 9.67875
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Neighbor list builds = 203
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Dangerous builds = 0
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neigh_modify delay 0 every 1 check yes
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#dump_modify 1 every 25
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thermo 50
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min_style fire
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min_modify alpha0 0.10 integrator verlet
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minimize 0.0 1.0e-6 10000 10000
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol
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0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes
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Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.79078181 0 -0.79078181 12.79527
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1050 0.078268931 -2.7183168 0 -2.6401457 -0.41989487
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1100 0.004111801 -2.8430419 0 -2.8389353 -1.3043522
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1150 0.005000915 -2.8768555 0 -2.8718608 -1.2706615
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1200 0.00221302 -2.8879134 0 -2.8857032 -1.2778479
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1250 0.00043036592 -2.8939906 0 -2.8935608 -1.268974
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1300 0.0014677683 -2.8992098 0 -2.8977439 -1.2905094
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1350 0.00093281043 -2.9019313 0 -2.9009996 -1.2653586
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1400 0.0005425017 -2.9060403 0 -2.9054984 -1.2368252
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1450 6.0662419e-05 -2.9065294 0 -2.9064688 -1.2376477
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1500 3.8768552e-05 -2.9066587 0 -2.9066199 -1.2235528
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1550 4.8205498e-06 -2.9066767 0 -2.9066719 -1.2267388
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1600 3.7010898e-07 -2.9066803 0 -2.90668 -1.2280952
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1650 9.3344403e-09 -2.9066807 0 -2.9066806 -1.22862
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1700 3.595307e-09 -2.9066807 0 -2.9066807 -1.2285492
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1750 2.7152688e-11 -2.9066807 0 -2.9066807 -1.2285418
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1800 2.9643465e-12 -2.9066807 0 -2.9066807 -1.2285402
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1850 8.8599324e-15 -2.9066807 0 -2.9066807 -1.2285389
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1900 8.1537037e-15 -2.9066807 0 -2.9066807 -1.2285389
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1919 1.8744314e-15 -2.9066807 0 -2.9066807 -1.2285389
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Loop time of 0.172896 on 1 procs for 919 steps with 800 atoms
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98.8% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-0.790781812776 -2.90668068533 -2.90668068533
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Force two-norm initial, final = 1905.47 9.38529e-07
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Force max component initial, final = 343.392 2.3828e-07
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 919 919
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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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Pair | 0.14136 | 0.14136 | 0.14136 | 0.0 | 81.76
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Neigh | 0.009759 | 0.009759 | 0.009759 | 0.0 | 5.64
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Comm | 0.001941 | 0.001941 | 0.001941 | 0.0 | 1.12
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Output | 0.000313 | 0.000313 | 0.000313 | 0.0 | 0.18
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Modify | 0.002814 | 0.002814 | 0.002814 | 0.0 | 1.63
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Other | | 0.01671 | | | 9.66
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 320 ave 320 max 320 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7003 ave 7003 max 7003 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7003
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Ave neighs/atom = 8.75375
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Neighbor list builds = 51
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Dangerous builds = 0
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Total wall time: 0:00:00
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