118 lines
4.3 KiB
Groff
118 lines
4.3 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
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using 1 OpenMP thread(s) per MPI task
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# Demonstrate UF3 W potential
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# # ============= Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.187
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units metal
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# generate the box and atom positions using a BCC lattice
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variable nx equal ${nrep}
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variable nx equal 4
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variable ny equal ${nrep}
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variable ny equal 4
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variable nz equal ${nrep}
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variable nz equal 4
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boundary p p p
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lattice bcc $a
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lattice bcc 3.187
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Lattice spacing in x,y,z = 3.187 3.187 3.187
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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region box block 0 4 0 ${ny} 0 ${nz}
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region box block 0 4 0 4 0 ${nz}
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (12.748 12.748 12.748)
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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 128 atoms
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using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748)
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create_atoms CPU = 0.000 seconds
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mass 1 183.84
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# # ============= set pair style
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pair_style uf3 2
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pair_coeff 1 1 W_W.uf3
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# # ============= Setup output
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thermo 10
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thermo_modify norm yes
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# # ============= Set up NVE run
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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# # ============= Run MD
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velocity all create 300.0 2367804 loop geom
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fix 1 all nve
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run ${nsteps}
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run 100
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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 = 6.5
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ghost atom cutoff = 6.5
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binsize = 3.25, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair uf3, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -4.9097145 0 -4.8712394 -398022.13
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10 297.43433 -4.9093854 0 -4.8712394 -397994.78
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20 289.88359 -4.908417 0 -4.8712393 -397922.72
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30 277.73497 -4.9068589 0 -4.8712393 -397829.84
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40 261.57286 -4.904786 0 -4.8712392 -397731.28
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50 242.14207 -4.902294 0 -4.8712392 -397640.01
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60 220.31079 -4.899494 0 -4.8712391 -397572.33
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70 197.03391 -4.8965087 0 -4.871239 -397551.93
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80 173.31044 -4.893466 0 -4.8712389 -397601.62
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90 150.12364 -4.8904922 0 -4.8712388 -397739.2
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100 128.38807 -4.8877046 0 -4.8712388 -397980.01
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Loop time of 0.0147453 on 4 procs for 100 steps with 128 atoms
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Performance: 292.975 ns/day, 0.082 hours/ns, 6781.825 timesteps/s, 868.074 katom-step/s
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96.0% 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 | 0.0086489 | 0.010103 | 0.0115 | 1.4 | 68.52
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0027662 | 0.0041052 | 0.0055079 | 2.1 | 27.84
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Output | 0.00012555 | 0.0001367 | 0.00015958 | 0.0 | 0.93
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Modify | 6.4367e-05 | 7.9187e-05 | 9.3374e-05 | 0.0 | 0.54
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Other | | 0.000321 | | | 2.18
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Nlocal: 32 ave 32 max 32 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 697 ave 697 max 697 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 2048 ave 2048 max 2048 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 8192
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Ave neighs/atom = 64
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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