forked from lijiext/lammps
173 lines
7.3 KiB
Groff
173 lines
7.3 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 = 0.00032 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 0.148541 on 1 procs for 1000 steps with 800 atoms
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Performance: 2908287.947 tau/day, 6732.148 timesteps/s
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99.2% 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 | 0.090497 | 0.090497 | 0.090497 | 0.0 | 60.92
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Neigh | 0.041085 | 0.041085 | 0.041085 | 0.0 | 27.66
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Comm | 0.003431 | 0.003431 | 0.003431 | 0.0 | 2.31
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Output | 0.000188 | 0.000188 | 0.000188 | 0.0 | 0.13
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Modify | 0.009931 | 0.009931 | 0.009931 | 0.0 | 6.69
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Other | | 0.003409 | | | 2.29
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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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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 0.25 0.99 10 0.02 eulerimplicit 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 0.026844171 -2.7795211 0 -2.7527105 -0.87603277
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1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257
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1150 0.00086547466 -2.868953 0 -2.8680886 -1.2359795
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1200 0.00097619081 -2.8772187 0 -2.8762437 -1.286455
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1250 0.0010932112 -2.8815244 0 -2.8804326 -1.3030012
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1300 0.00011570361 -2.8827401 0 -2.8826246 -1.3040874
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1350 0.00013328904 -2.8829838 0 -2.8828506 -1.2996017
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1400 0.00018991693 -2.8844011 0 -2.8842114 -1.2697602
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1450 0.0017139171 -2.8880702 0 -2.8863584 -1.2367621
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1500 0.00015838581 -2.891362 0 -2.8912038 -1.1688764
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1550 3.671122e-05 -2.8920253 0 -2.8919886 -1.1669644
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1600 8.5025973e-05 -2.8924697 0 -2.8923848 -1.1565595
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1650 0.00031059668 -2.8932768 0 -2.8929666 -1.1412709
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1700 8.5903751e-05 -2.8936767 0 -2.8935909 -1.1287456
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1750 5.1139269e-08 -2.8937466 0 -2.8937466 -1.1280269
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1800 1.1671203e-07 -2.893751 0 -2.8937509 -1.1269919
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1850 1.6442171e-07 -2.8937533 0 -2.8937532 -1.1269835
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1900 2.7880101e-06 -2.8937574 0 -2.8937546 -1.128914
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1950 9.7931277e-05 -2.8948559 0 -2.894758 -1.1298435
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2000 8.8954569e-06 -2.8948879 0 -2.894879 -1.1291332
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2050 1.3956548e-06 -2.8949028 0 -2.8949014 -1.1286287
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2100 4.250297e-07 -2.8949058 0 -2.8949054 -1.1286873
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2150 7.8744547e-08 -2.8949064 0 -2.8949063 -1.128789
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2200 6.1147167e-10 -2.8949064 0 -2.8949064 -1.1288611
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2250 3.0004658e-10 -2.8949064 0 -2.8949064 -1.1288707
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2300 1.2118076e-10 -2.8949064 0 -2.8949064 -1.1288784
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2350 9.1550426e-12 -2.8949064 0 -2.8949064 -1.128882
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2400 2.7467472e-14 -2.8949064 0 -2.8949064 -1.1288819
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2450 1.8628857e-14 -2.8949064 0 -2.8949064 -1.1288818
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2500 6.6730826e-15 -2.8949064 0 -2.8949064 -1.1288818
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2532 1.4818811e-15 -2.8949064 0 -2.8949064 -1.1288817
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Loop time of 0.281178 on 1 procs for 1532 steps with 800 atoms
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98.4% 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 -2.89490640353 -2.89490640353
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Force two-norm initial, final = 1905.47 9.86158e-07
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Force max component initial, final = 343.392 6.07974e-07
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 1532 1532
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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 | 0.23639 | 0.23639 | 0.23639 | 0.0 | 84.07
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Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.96
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Comm | 0.003118 | 0.003118 | 0.003118 | 0.0 | 1.11
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Output | 0.000591 | 0.000591 | 0.000591 | 0.0 | 0.21
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Modify | 0.004883 | 0.004883 | 0.004883 | 0.0 | 1.74
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Other | | 0.02506 | | | 8.91
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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: 327 ave 327 max 327 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7012 ave 7012 max 7012 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7012
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Ave neighs/atom = 8.765
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Neighbor list builds = 55
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Dangerous builds = 0
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Total wall time: 0:00:00
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