77 lines
3.4 KiB
Groff
77 lines
3.4 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
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# general triclinic box for bcc lattice primitive cell
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lattice custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5 basis 0.0 0.0 0.0 triclinic/general
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Lattice spacing in x,y,z = 1.8185394 1.5430818 0.89089872
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create_box 1 NULL 0 1 0 1 0 1
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Created triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
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WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 1 atoms
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using lattice units in triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
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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.primitive triclinic/general
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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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thermo_modify triclinic/general yes
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dump 1 all custom 100 tmp.dump.bcc.primitive id type x y z
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dump_modify 1 triclinic/general yes
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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 = 4 3 2
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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/tri
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stencil: half/bin/3d/tri
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.084 | 3.084 | 3.084 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 -0.62996052 0.62996052 0.62996052 0.62996052 -0.62996052 0.62996052 0.62996052 0.62996052 -0.62996052 3.5116598 3.5116598 3.5116598 1
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Loop time of 6.86e-07 on 1 procs for 0 steps with 1 atoms
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145.8% 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 | 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 | | 6.86e-07 | | |100.00
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Nlocal: 1 ave 1 max 1 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 63 ave 63 max 63 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 4 ave 4 max 4 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4
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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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