83 lines
2.9 KiB
Groff
83 lines
2.9 KiB
Groff
LAMMPS (2 Jun 2022)
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# 3d Lennard-Jones melt - MDI driver script
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units lj
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atom_style atomic
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read_data data.snapshot
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Reading data file ...
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orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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500 velocities
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read_data CPU = 0.005 seconds
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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 0 every 1 check yes
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fix 1 all nve
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compute 1 all pressure NULL virial
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thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
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thermo 100
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dump 1 all custom 100 dump.snapshot.alone id type x y z fx fy fz
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dump_modify 1 sort id
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run 300
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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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 = 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
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
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Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3]
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0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173
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100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726
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200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499
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300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972
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Loop time of 0.159268 on 1 procs for 300 steps with 500 atoms
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Performance: 813725.152 tau/day, 1883.623 timesteps/s
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99.5% 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 | 0.10659 | 0.10659 | 0.10659 | 0.0 | 66.93
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Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 24.26
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Comm | 0.0053144 | 0.0053144 | 0.0053144 | 0.0 | 3.34
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Output | 0.0048583 | 0.0048583 | 0.0048583 | 0.0 | 3.05
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Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 1.28
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Other | | 0.001821 | | | 1.14
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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: 1898 ave 1898 max 1898 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 18744 ave 18744 max 18744 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 18744
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Ave neighs/atom = 37.488
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Neighbor list builds = 31
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Dangerous builds = 0
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Total wall time: 0:00:00
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