76 lines
3.2 KiB
Groff
76 lines
3.2 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
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WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
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# orthogonal box for bcc lattice unit cell
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lattice bcc 1.0
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Lattice spacing in x,y,z = 1.259921 1.259921 1.259921
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region mybox block 0 1 0 1 0 1
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create_box 1 mybox
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Created orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
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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 2 atoms
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using lattice units in orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
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create_atoms CPU = 0.000 seconds
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mass * 1.0
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write_data tmp.data.bcc.orthog
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System init for write_data ...
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
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pair_style lj/cut 1.1
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pair_coeff * * 1.0 1.0
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neighbor 0.0 bin
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thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
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dump 1 all custom 100 tmp.dump.bcc.orthog id type x y z
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run 0
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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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 = 1.1
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ghost atom cutoff = 1.1
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binsize = 0.55, bins = 3 3 3
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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) = 2.948 | 3.011 | 3.073 Mbytes
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Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
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0 -3.8628258 1.259921 0 0 0 1.259921 0 0 0 1.259921 3.5116598 3.5116598 3.5116598 2
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Loop time of 1.3815e-06 on 4 procs for 0 steps with 2 atoms
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54.3% CPU use with 4 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 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 1.382e-06 | | |100.00
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Nlocal: 0.5 ave 1 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 19.5 ave 20 max 19 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 2 ave 4 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 8
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Ave neighs/atom = 4
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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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