allow for command-line setting of initial temp
This commit is contained in:
Steve Plimpton
4606
examples/ttm/FeVoter-ChenRecheck.fs
Normal file
4606
examples/ttm/FeVoter-ChenRecheck.fs
Normal file
File diff suppressed because it is too large
Load Diff
42
examples/ttm/in.ttm
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42
examples/ttm/in.ttm
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@ -0,0 +1,42 @@
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units metal
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atom_style atomic
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boundary p p p
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variable latc equal 2.87
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lattice bcc ${latc}
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variable xmax equal 10.0
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variable xmin equal -10.0
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variable ymax equal 10.0
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variable ymin equal -10.0
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variable zmax equal 10.0
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variable zmin equal -10.0
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region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} &
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units lattice
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create_box 1 sim_box
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region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} &
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units lattice
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create_atoms 1 region atom_box
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mass 1 55.845
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include pot_iron.mod
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neighbor 2.0 bin
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve
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fix twotemp all ttm 342785 1.2470e-5 0.087614 &
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0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0
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compute pe all pe/atom
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compute ke all ke/atom
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timestep 0.0001
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thermo 100
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thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
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thermo_modify format float "%20.16g"
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run 1000
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42
examples/ttm/in.ttm.grid
Normal file
42
examples/ttm/in.ttm.grid
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@ -0,0 +1,42 @@
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units metal
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atom_style atomic
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boundary p p p
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variable latc equal 2.87
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lattice bcc ${latc}
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variable xmax equal 10.0
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variable xmin equal -10.0
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variable ymax equal 10.0
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variable ymin equal -10.0
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variable zmax equal 10.0
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variable zmin equal -10.0
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region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} &
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units lattice
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create_box 1 sim_box
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region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} &
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units lattice
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create_atoms 1 region atom_box
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mass 1 55.845
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include pot_iron.mod
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neighbor 2.0 bin
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve
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fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 &
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0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0
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compute pe all pe/atom
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compute ke all ke/atom
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timestep 0.0001
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thermo 100
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thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
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thermo_modify format float "%20.16g"
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run 1000
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118
examples/ttm/log.26Aug21.ttm.g++.1
Normal file
118
examples/ttm/log.26Aug21.ttm.g++.1
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@ -0,0 +1,118 @@
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LAMMPS (30 Jul 2021)
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units metal
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atom_style atomic
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boundary p p p
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variable latc equal 2.87
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lattice bcc ${latc}
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lattice bcc 2.87
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Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000
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variable xmax equal 10.0
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variable xmin equal -10.0
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variable ymax equal 10.0
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variable ymin equal -10.0
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variable zmax equal 10.0
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variable zmin equal -10.0
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region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 10 -10 ${zmax} units lattice
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region sim_box block -10 10 -10 10 -10 10 units lattice
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create_box 1 sim_box
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Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
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1 by 1 by 1 MPI processor grid
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region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 10 -10 ${zmax} units lattice
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region atom_box block -10 10 -10 10 -10 10 units lattice
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create_atoms 1 region atom_box
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Created 16000 atoms
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using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
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create_atoms CPU = 0.003 seconds
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mass 1 55.845
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include pot_iron.mod
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pair_style eam/fs
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pair_coeff * * FeVoter-ChenRecheck.fs Fe
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neighbor 2.0 bin
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve
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fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm
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compute pe all pe/atom
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compute ke all ke/atom
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dump 1 all custom 1000 tmp.dump.ttm id type x y z c_ke c_pe
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timestep 0.0001
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thermo 100
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thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
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thermo_modify format float "%20.16g"
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run 1000
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Neighbor list info ...
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update every 5 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 = 6.524
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ghost atom cutoff = 6.524
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binsize = 3.262, bins = 18 18 18
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/fs, 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) = 13.82 | 13.82 | 13.82 Mbytes
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Step Temp TotEng f_twotemp[1] f_twotemp[2]
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0 0 -68483.52254543516 371.9188105082105 0
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100 17.00947824197047 -68446.51095116073 334.6305417428716 0.3760709738059772
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200 27.90625180507924 -68413.17749063623 301.3358408995842 0.3161167973265658
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300 32.19243232351598 -68383.2226191097 271.4018727219317 0.2902233631657705
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400 33.4532840518293 -68355.76078178188 243.9648281740988 0.2545400268100776
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500 35.52815331681829 -68331.6643206617 219.8831664440165 0.2389083849000776
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600 40.61109011282667 -68309.39522245103 197.5869310464551 0.3052890341245368
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700 46.19736836207273 -68290.15919155753 178.4094794163846 0.1982374463651033
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800 50.43097177176409 -68272.75667145227 161.0251849674132 0.1708816198953868
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900 52.16219449883412 -68257.88199640217 146.1880396210572 0.1034574178558495
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1000 53.48751887610941 -68244.41443573481 132.7439331429908 0.06426914262099545
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Loop time of 15.1122 on 1 procs for 1000 steps with 16000 atoms
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Performance: 0.572 ns/day, 41.978 hours/ns, 66.172 timesteps/s
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99.9% 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 | 13.929 | 13.929 | 13.929 | 0.0 | 92.17
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.08636 | 0.08636 | 0.08636 | 0.0 | 0.57
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Output | 0.029141 | 0.029141 | 0.029141 | 0.0 | 0.19
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Modify | 1.0235 | 1.0235 | 1.0235 | 0.0 | 6.77
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Other | | 0.04389 | | | 0.29
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Nlocal: 16000.0 ave 16000 max 16000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 13449.0 ave 13449 max 13449 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 896000.0 ave 896000 max 896000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 896000
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Ave neighs/atom = 56.000000
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Neighbor list builds = 0
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Dangerous builds = 0
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write_restart tmp.restart.ttm
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System init for write_restart ...
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Total wall time: 0:00:15
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118
examples/ttm/log.26Aug21.ttm.g++.4
Normal file
118
examples/ttm/log.26Aug21.ttm.g++.4
Normal file
@ -0,0 +1,118 @@
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||||
LAMMPS (30 Jul 2021)
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units metal
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atom_style atomic
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boundary p p p
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variable latc equal 2.87
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lattice bcc ${latc}
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lattice bcc 2.87
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Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000
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variable xmax equal 10.0
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variable xmin equal -10.0
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variable ymax equal 10.0
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variable ymin equal -10.0
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variable zmax equal 10.0
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variable zmin equal -10.0
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region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
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region sim_box block -10 10 -10 10 -10 ${zmax} units lattice
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region sim_box block -10 10 -10 10 -10 10 units lattice
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create_box 1 sim_box
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Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
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1 by 2 by 2 MPI processor grid
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region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
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region atom_box block -10 10 -10 10 -10 ${zmax} units lattice
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region atom_box block -10 10 -10 10 -10 10 units lattice
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create_atoms 1 region atom_box
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Created 16000 atoms
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using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
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create_atoms CPU = 0.002 seconds
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mass 1 55.845
|
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|
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include pot_iron.mod
|
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pair_style eam/fs
|
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pair_coeff * * FeVoter-ChenRecheck.fs Fe
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 5 delay 0 check yes
|
||||
|
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fix 1 all nve
|
||||
|
||||
fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm
|
||||
|
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compute pe all pe/atom
|
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compute ke all ke/atom
|
||||
|
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dump 1 all custom 1000 tmp.dump.ttm id type x y z c_ke c_pe
|
||||
|
||||
timestep 0.0001
|
||||
thermo 100
|
||||
|
||||
thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
|
||||
thermo_modify format float "%20.16g"
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 5 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
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master list distance cutoff = 6.524
|
||||
ghost atom cutoff = 6.524
|
||||
binsize = 3.262, bins = 18 18 18
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/fs, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
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bin: standard
|
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Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes
|
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Step Temp TotEng f_twotemp[1] f_twotemp[2]
|
||||
0 0 -68483.52254530673 371.9188105082105 0
|
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100 16.95254977583874 -68446.65370077227 334.7807307441603 0.3600757576618061
|
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200 27.82076000591521 -68413.49962571842 301.6698518274451 0.2923012030382478
|
||||
300 32.28064646099917 -68383.43127112807 271.620630836186 0.2697897656149546
|
||||
400 33.32631162065878 -68356.76508047059 244.9939728689737 0.2059848798035755
|
||||
500 35.13985645761556 -68332.75838831626 220.9563145448484 0.2799090544324762
|
||||
600 39.58297841774112 -68311.05917212959 199.2875787815293 0.2309225167135088
|
||||
700 45.34109481744322 -68291.67926830769 179.95673920187 0.1434664891770075
|
||||
800 49.66116134168288 -68275.00925057202 163.282485803462 0.1598759550824534
|
||||
900 52.17137809502143 -68259.83087950756 148.1293852818856 0.118013038413826
|
||||
1000 54.2344556410713 -68245.61817879432 133.9139611916062 0.1315530159773972
|
||||
Loop time of 4.97562 on 4 procs for 1000 steps with 16000 atoms
|
||||
|
||||
Performance: 1.736 ns/day, 13.821 hours/ns, 200.980 timesteps/s
|
||||
98.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.1408 | 4.262 | 4.4044 | 5.5 | 85.66
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.18288 | 0.3266 | 0.44977 | 20.3 | 6.56
|
||||
Output | 0.0091008 | 0.0099765 | 0.01029 | 0.5 | 0.20
|
||||
Modify | 0.34765 | 0.35054 | 0.35404 | 0.4 | 7.05
|
||||
Other | | 0.02651 | | | 0.53
|
||||
|
||||
Nlocal: 4000.00 ave 4000 max 4000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6329.00 ave 6329 max 6329 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 224000.0 ave 227436 max 220450 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 896000
|
||||
Ave neighs/atom = 56.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
write_restart tmp.restart.ttm
|
||||
System init for write_restart ...
|
||||
Total wall time: 0:00:05
|
||||
118
examples/ttm/log.26Aug21.ttm.grid.g++.1
Normal file
118
examples/ttm/log.26Aug21.ttm.grid.g++.1
Normal file
@ -0,0 +1,118 @@
|
||||
LAMMPS (30 Jul 2021)
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
variable latc equal 2.87
|
||||
lattice bcc ${latc}
|
||||
lattice bcc 2.87
|
||||
Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000
|
||||
variable xmax equal 10.0
|
||||
variable xmin equal -10.0
|
||||
variable ymax equal 10.0
|
||||
variable ymin equal -10.0
|
||||
variable zmax equal 10.0
|
||||
variable zmin equal -10.0
|
||||
|
||||
region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 10 -10 ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 10 -10 10 units lattice
|
||||
create_box 1 sim_box
|
||||
Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 10 -10 ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 10 -10 10 units lattice
|
||||
create_atoms 1 region atom_box
|
||||
Created 16000 atoms
|
||||
using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
|
||||
create_atoms CPU = 0.005 seconds
|
||||
|
||||
mass 1 55.845
|
||||
|
||||
include pot_iron.mod
|
||||
pair_style eam/fs
|
||||
pair_coeff * * FeVoter-ChenRecheck.fs Fe
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 5 delay 0 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm.grid
|
||||
|
||||
compute pe all pe/atom
|
||||
compute ke all ke/atom
|
||||
|
||||
dump 1 all custom 1000 tmp.dump.ttm.grid id type x y z c_ke c_pe
|
||||
|
||||
timestep 0.0001
|
||||
thermo 100
|
||||
|
||||
thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
|
||||
thermo_modify format float "%20.16g"
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 5 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.524
|
||||
ghost atom cutoff = 6.524
|
||||
binsize = 3.262, bins = 18 18 18
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/fs, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.85 | 13.85 | 13.85 Mbytes
|
||||
Step Temp TotEng f_twotemp[1] f_twotemp[2]
|
||||
0 0 -68483.52254543516 371.9188105082105 0
|
||||
100 17.00947824197047 -68446.51095116073 334.6305417428716 0.3760709738059774
|
||||
200 27.90625180507924 -68413.17749063623 301.3358408995842 0.3161167973265658
|
||||
300 32.19243232351597 -68383.2226191097 271.4018727219317 0.2902233631657708
|
||||
400 33.45328405182931 -68355.76078178188 243.9648281740989 0.254540026810078
|
||||
500 35.52815331681825 -68331.66432066172 219.8831664440165 0.2389083849000778
|
||||
600 40.61109011282666 -68309.39522245103 197.5869310464551 0.3052890341245368
|
||||
700 46.19736836207277 -68290.15919155753 178.4094794163846 0.1982374463651032
|
||||
800 50.4309717717641 -68272.75667145227 161.0251849674133 0.1708816198953871
|
||||
900 52.16219449883405 -68257.88199640217 146.1880396210573 0.1034574178558499
|
||||
1000 53.48751887610945 -68244.41443573478 132.7439331429909 0.06426914262099563
|
||||
Loop time of 16.6744 on 1 procs for 1000 steps with 16000 atoms
|
||||
|
||||
Performance: 0.518 ns/day, 46.318 hours/ns, 59.972 timesteps/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 15.418 | 15.418 | 15.418 | 0.0 | 92.46
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.095105 | 0.095105 | 0.095105 | 0.0 | 0.57
|
||||
Output | 0.02782 | 0.02782 | 0.02782 | 0.0 | 0.17
|
||||
Modify | 1.0867 | 1.0867 | 1.0867 | 0.0 | 6.52
|
||||
Other | | 0.04719 | | | 0.28
|
||||
|
||||
Nlocal: 16000.0 ave 16000 max 16000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 13449.0 ave 13449 max 13449 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 896000.0 ave 896000 max 896000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 896000
|
||||
Ave neighs/atom = 56.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
write_restart tmp.restart.ttm.grid
|
||||
System init for write_restart ...
|
||||
Total wall time: 0:00:16
|
||||
118
examples/ttm/log.26Aug21.ttm.grid.g++.4
Normal file
118
examples/ttm/log.26Aug21.ttm.grid.g++.4
Normal file
@ -0,0 +1,118 @@
|
||||
LAMMPS (30 Jul 2021)
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
variable latc equal 2.87
|
||||
lattice bcc ${latc}
|
||||
lattice bcc 2.87
|
||||
Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000
|
||||
variable xmax equal 10.0
|
||||
variable xmin equal -10.0
|
||||
variable ymax equal 10.0
|
||||
variable ymin equal -10.0
|
||||
variable zmax equal 10.0
|
||||
variable zmin equal -10.0
|
||||
|
||||
region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 10 -10 ${zmax} units lattice
|
||||
region sim_box block -10 10 -10 10 -10 10 units lattice
|
||||
create_box 1 sim_box
|
||||
Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 10 ${zmin} ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 10 -10 ${zmax} units lattice
|
||||
region atom_box block -10 10 -10 10 -10 10 units lattice
|
||||
create_atoms 1 region atom_box
|
||||
Created 16000 atoms
|
||||
using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
|
||||
create_atoms CPU = 0.002 seconds
|
||||
|
||||
mass 1 55.845
|
||||
|
||||
include pot_iron.mod
|
||||
pair_style eam/fs
|
||||
pair_coeff * * FeVoter-ChenRecheck.fs Fe
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 5 delay 0 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 infile grid_10x10x10 outfile 1000 tmp.grid.ttm.grid
|
||||
|
||||
compute pe all pe/atom
|
||||
compute ke all ke/atom
|
||||
|
||||
dump 1 all custom 1000 tmp.dump.ttm.grid id type x y z c_ke c_pe
|
||||
|
||||
timestep 0.0001
|
||||
thermo 100
|
||||
|
||||
thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
|
||||
thermo_modify format float "%20.16g"
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 5 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.524
|
||||
ghost atom cutoff = 6.524
|
||||
binsize = 3.262, bins = 18 18 18
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/fs, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.557 | 6.557 | 6.557 Mbytes
|
||||
Step Temp TotEng f_twotemp[1] f_twotemp[2]
|
||||
0 0 -68483.52254530673 371.9188105082186 0
|
||||
100 16.95254977583874 -68446.65370077227 334.7807307441606 0.3600757576618061
|
||||
200 27.82076000591522 -68413.49962571842 301.669851827445 0.2923012030382476
|
||||
300 32.28064646099917 -68383.43127112807 271.6206308361861 0.2697897656149546
|
||||
400 33.32631162065878 -68356.76508047059 244.9939728689737 0.2059848798035755
|
||||
500 35.13985645761555 -68332.75838831626 220.9563145448483 0.2799090544324762
|
||||
600 39.58297841774112 -68311.05917212959 199.2875787815293 0.2309225167135089
|
||||
700 45.34109481744325 -68291.67926830769 179.9567392018701 0.1434664891770076
|
||||
800 49.66116134168287 -68275.00925057202 163.2824858034622 0.1598759550824539
|
||||
900 52.17137809502142 -68259.83087950756 148.1293852818859 0.1180130384138258
|
||||
1000 54.23445564107136 -68245.61817879431 133.9139611916063 0.1315530159773979
|
||||
Loop time of 4.77383 on 4 procs for 1000 steps with 16000 atoms
|
||||
|
||||
Performance: 1.810 ns/day, 13.261 hours/ns, 209.476 timesteps/s
|
||||
98.3% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.0601 | 4.1512 | 4.2622 | 4.0 | 86.96
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.16244 | 0.27412 | 0.36544 | 15.5 | 5.74
|
||||
Output | 0.0085038 | 0.0088961 | 0.0093065 | 0.3 | 0.19
|
||||
Modify | 0.31302 | 0.31333 | 0.31363 | 0.0 | 6.56
|
||||
Other | | 0.02623 | | | 0.55
|
||||
|
||||
Nlocal: 4000.00 ave 4000 max 4000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6329.00 ave 6329 max 6329 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 224000.0 ave 227436 max 220450 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 896000
|
||||
Ave neighs/atom = 56.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
write_restart tmp.restart.ttm.grid
|
||||
System init for write_restart ...
|
||||
Total wall time: 0:00:04
|
||||
2
examples/ttm/pot_iron.mod
Normal file
2
examples/ttm/pot_iron.mod
Normal file
@ -0,0 +1,2 @@
|
||||
pair_style eam/fs
|
||||
pair_coeff * * FeVoter-ChenRecheck.fs Fe
|
||||
Reference in New Issue
Block a user