forked from lijiext/lammps
101 lines
3.3 KiB
Groff
101 lines
3.3 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
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units lj
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atom_style atomic
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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 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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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 4000 atoms
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Time spent = 0.000404596 secs
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mass * 1.0
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velocity all create 3.0 87287
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pair_style python 2.5
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pair_coeff * * py_pot.LJCutMelt lj
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# generate tabulated potential from python variant
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pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
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Neighbor list info ...
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update every 1 steps, delay 10 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 12
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair python, 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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pair_style table linear 2000
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pair_coeff 1 1 lj_1_1.table LJ
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WARNING: 2 of 2000 force values in table are inconsistent with -dE/dr.
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Should only be flagged at inflection points (src/pair_table.cpp:481)
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nve
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thermo 50
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run 250
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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 = 12 12 12
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair table, 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) = 2.705 | 2.705 | 2.705 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733629 0 -2.2744879 -3.7032813
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50 1.675395 -4.7945736 0 -2.2821094 5.6620623
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100 1.6503067 -4.7558145 0 -2.2809733 5.8055967
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150 1.6595852 -4.7697199 0 -2.2809644 5.7837898
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200 1.6371471 -4.7363942 0 -2.2812874 5.924977
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250 1.6315623 -4.7278268 0 -2.2810951 5.9807196
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Loop time of 0.285577 on 4 procs for 250 steps with 4000 atoms
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Performance: 378181.086 tau/day, 875.419 timesteps/s
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96.5% CPU use with 4 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 | 0.2111 | 0.21779 | 0.22447 | 1.0 | 76.26
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Neigh | 0.024165 | 0.024465 | 0.0247 | 0.1 | 8.57
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Comm | 0.03147 | 0.038356 | 0.044902 | 2.5 | 13.43
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Output | 0.00016117 | 0.00022227 | 0.00040102 | 0.0 | 0.08
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Modify | 0.0037565 | 0.0038704 | 0.0040345 | 0.2 | 1.36
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Other | | 0.0008699 | | | 0.30
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Nlocal: 1000 ave 1010 max 981 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 2703 ave 2715 max 2688 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 37915.2 ave 39191 max 36151 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Total # of neighbors = 151661
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Ave neighs/atom = 37.9153
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Neighbor list builds = 12
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Dangerous builds not checked
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shell rm lj_1_1.table
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Total wall time: 0:00:00
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