forked from lijiext/lammps
143 lines
5.8 KiB
Groff
143 lines
5.8 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# 3d Lennard-Jones melt, thermostatted by fix controller
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units lj
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atom_style atomic
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boundary p p m
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processors * * 1
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 10 0 10 -4 14
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region slab block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region slab
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Created 4200 atoms
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Time spent = 0.000752687 secs
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mass 1 1.0
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velocity all create 1.44 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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neighbor 0.3 bin
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neigh_modify delay 2 every 2 check yes
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fix 1 all nve
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fix 3 all langevin 1.5 1.5 0.5 412513
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variable zhi internal $(10.5*zlat)
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variable zhi internal 17.635760009516324942
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variable kwall equal 20.0
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fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
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fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
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fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5
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variable pzz equal pzz
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fix ave all ave/time 10 10 100 v_pzz
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# equilibrate
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thermo_style custom step temp pxx pyy pzz f_ave v_zhi
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thermo 500
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run 2500
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Neighbor list info ...
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update every 2 steps, delay 2 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 = 12 12 22
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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) = 3.639 | 3.639 | 3.639 Mbytes
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Step Temp Pxx Pyy Pzz f_ave v_zhi
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0 1.44 -2.8234811 -2.8425184 -2.7022745 0 17.63576
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500 1.4850596 3.1161377 2.9246345 2.9122136 2.9795403 17.63576
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1000 1.4706875 2.4918963 2.4698964 2.3538419 2.5181301 17.63576
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1500 1.4978967 1.9196563 2.0442863 1.978316 1.9215971 17.63576
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2000 1.4738152 1.6424128 1.5875245 1.7098788 1.6222172 17.63576
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2500 1.5012535 1.3324666 1.3078613 1.30772 1.3830807 17.63576
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Loop time of 9.88972 on 1 procs for 2500 steps with 4200 atoms
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Performance: 109204.308 tau/day, 252.788 timesteps/s
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99.8% CPU use with 1 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 | 5.9583 | 5.9583 | 5.9583 | 0.0 | 60.25
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Neigh | 3.0444 | 3.0444 | 3.0444 | 0.0 | 30.78
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Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.96
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Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00
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Modify | 0.73726 | 0.73726 | 0.73726 | 0.0 | 7.45
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Other | | 0.05447 | | | 0.55
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Nlocal: 4200 ave 4200 max 4200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3278 ave 3278 max 3278 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 125488 ave 125488 max 125488 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 125488
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Ave neighs/atom = 29.8781
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Neighbor list builds = 414
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Dangerous builds = 0
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# use time averaged pressure for control
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#fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi
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# use instantaneous pressure for control
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fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi
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# run with controller
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run 5000
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Per MPI rank memory allocation (min/avg/max) = 3.645 | 3.645 | 3.645 Mbytes
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Step Temp Pxx Pyy Pzz f_ave v_zhi
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2500 1.5012535 1.332723 1.3081129 1.3079716 1.3830807 17.63576
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3000 1.4976659 1.2148748 1.2873541 1.4929784 1.337029 17.052206
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3500 1.5099561 1.2602054 1.2429245 1.3566909 1.2922544 15.926241
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4000 1.4993048 1.3600782 1.2700229 1.441161 1.3958688 15.38517
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4500 1.5361306 1.4939463 1.4981484 1.6511208 1.4778535 15.14012
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5000 1.4858931 1.3755603 1.4202936 1.3321859 1.4463033 14.710626
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5500 1.495093 1.5412773 1.3726815 1.3337702 1.4661477 14.551062
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6000 1.4867063 1.4204076 1.4972286 1.5325972 1.5125403 14.727292
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6500 1.5036424 1.4449136 1.5290335 1.5163832 1.4974 14.866821
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7000 1.5376638 1.4409843 1.4434687 1.3927467 1.5097986 14.730925
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7500 1.4880255 1.4006281 1.4538957 1.4700911 1.4904586 14.531748
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Loop time of 18.1541 on 1 procs for 5000 steps with 4200 atoms
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Performance: 118981.600 tau/day, 275.420 timesteps/s
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99.7% CPU use with 1 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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Pair | 10.685 | 10.685 | 10.685 | 0.0 | 58.86
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Neigh | 5.6863 | 5.6863 | 5.6863 | 0.0 | 31.32
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Comm | 0.19485 | 0.19485 | 0.19485 | 0.0 | 1.07
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Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00
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Modify | 1.479 | 1.479 | 1.479 | 0.0 | 8.15
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Other | | 0.1086 | | | 0.60
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Nlocal: 4200 ave 4200 max 4200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3252 ave 3252 max 3252 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 126902 ave 126902 max 126902 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 126902
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Ave neighs/atom = 30.2148
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Neighbor list builds = 815
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Dangerous builds = 0
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Total wall time: 0:00:28
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