74 lines
3.1 KiB
Groff
74 lines
3.1 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
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# read a general triclinic data file
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read_data data.general
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Reading data file ...
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triclinic box = (0 0 0) to (1.4142136 1.4142136 1) with tilt (-1.110223e-16 -1.110223e-16 1.4142136)
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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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reading atoms ...
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2 atoms
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read_data CPU = 0.001 seconds
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mass * 1.0
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write_data tmp.data.general 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 1.2
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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.general 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 = 1.2
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ghost atom cutoff = 1.2
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binsize = 0.6, bins = 3 5 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) = 3.076 | 3.076 | 3.076 Mbytes
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Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
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0 456.05603 1 -1 0 1 1 0 1 1 1 2555.5604 2555.5604 598.94037 2
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Loop time of 7.31e-07 on 1 procs for 0 steps with 2 atoms
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136.8% 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 | | 7.31e-07 | | |100.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 66 ave 66 max 66 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6 ave 6 max 6 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6
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Ave neighs/atom = 3
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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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