91 lines
3.5 KiB
Groff
91 lines
3.5 KiB
Groff
LAMMPS (3 Nov 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# Ti alpha phase (hcp)
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units metal
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boundary p p p
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atom_style atomic
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lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
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Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643
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region box block 0 1 0 1 0 1
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create_box 1 box
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Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
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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 4 atoms
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using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
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create_atoms CPU = 0.000 seconds
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pair_style meam/sw/spline
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pair_coeff * * Ti.meam.sw.spline Ti
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Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
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mass * 47.90
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variable cohesive_energy equal pe/atoms
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run 0
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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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 = 7.5
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ghost atom cutoff = 7.5
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binsize = 3.75, bins = 1 2 2
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam/sw/spline, 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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(2) pair meam/sw/spline, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -19.324733 0 -19.324733 -214.33961
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Loop time of 7.63575e-06 on 4 procs for 0 steps with 4 atoms
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75.3% 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 | 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 | | 7.636e-06 | | |100.00
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Nlocal: 1 ave 1 max 1 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 317.5 ave 318 max 317 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 52 ave 52 max 52 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 104 ave 104 max 104 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 416
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Ave neighs/atom = 104
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Neighbor list builds = 0
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Dangerous builds = 0
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print "===================================================="
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====================================================
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print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
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Calculated cohesive energy: -4.83118326640308 eV/atom
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print "Reference cohesive energy: -4.831 eV/atom"
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Reference cohesive energy: -4.831 eV/atom
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print "===================================================="
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====================================================
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#dump 1 all custom 1 alpha.dump id type x y z fx fy fz
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#run 0
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Total wall time: 0:00:00
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