144 lines
6.5 KiB
Groff
144 lines
6.5 KiB
Groff
LAMMPS (19 Mar 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# bcc iron in a 3d periodic box
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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region box block 0.0 5.0 0.0 5.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
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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 250 atoms
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create_atoms CPU = 0.000530005 secs
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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set group all spin 2.2 -1.0 0.0 0.0
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250 settings made for spin
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velocity all create 100 4928459 rot yes dist gaussian
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pair_style hybrid/overlay eam/alloy spin/exchange 3.5
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
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fix_modify 1 energy yes
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice moving
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timestep 0.0001
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# compute and output options
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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variable magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
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thermo 50
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 1000
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Neighbor list info ...
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update every 10 steps, delay 20 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.77337
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ghost atom cutoff = 5.77337
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binsize = 2.88668, bins = 5 5 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair eam/alloy, perpetual, half/full from (2)
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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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(2) pair spin/exchange, 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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Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
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Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
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0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727
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50 0.005 -1 0 0 1 0 -27.790708 -1097.6764 -1094.5727
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100 0.01 -1 0 0 1 0 -27.788879 -1097.3499 -1094.5727
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150 0.015 -1 0 0 1 0 -27.78609 -1096.8672 -1094.5727
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200 0.02 -1 0 0 1 0 -27.782705 -1096.3147 -1094.5727
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250 0.025 -1 0 0 1 0 -27.779157 -1095.7952 -1094.5727
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300 0.03 -1 0 0 1 0 -27.775883 -1095.4038 -1094.5727
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350 0.035 -1 0 0 1 0 -27.773241 -1095.2023 -1094.5727
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400 0.04 -1 0 0 1 0 -27.771451 -1095.201 -1094.5727
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450 0.045 -1 0 0 1 0 -27.770578 -1095.3608 -1094.5727
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500 0.05 -1 0 0 1 0 -27.770546 -1095.6113 -1094.5727
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550 0.055 -1 0 0 1 0 -27.771185 -1095.8764 -1094.5727
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600 0.06 -1 0 0 1 0 -27.772282 -1096.0948 -1094.5727
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650 0.065 -1 0 0 1 0 -27.773629 -1096.2313 -1094.5727
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700 0.07 -1 0 0 1 0 -27.775042 -1096.2787 -1094.5727
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750 0.075 -1 0 0 1 0 -27.776384 -1096.2534 -1094.5727
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800 0.08 -1 0 0 1 0 -27.777564 -1096.1872 -1094.5727
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850 0.085 -1 0 0 1 0 -27.778533 -1096.117 -1094.5727
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900 0.09 -1 0 0 1 0 -27.779276 -1096.0741 -1094.5727
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950 0.095 -1 0 0 1 0 -27.779802 -1096.0771 -1094.5727
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1000 0.1 -1 0 0 1 0 -27.780134 -1096.1278 -1094.5727
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Loop time of 1.70062 on 1 procs for 1000 steps with 250 atoms
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Performance: 5.080 ns/day, 4.724 hours/ns, 588.019 timesteps/s
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100.0% CPU use with 1 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 | 0.72617 | 0.72617 | 0.72617 | 0.0 | 42.70
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Neigh | 0.0045958 | 0.0045958 | 0.0045958 | 0.0 | 0.27
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Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 1.36
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Output | 0.0035856 | 0.0035856 | 0.0035856 | 0.0 | 0.21
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Modify | 0.93966 | 0.93966 | 0.93966 | 0.0 | 55.25
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Other | | 0.003483 | | | 0.20
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Nlocal: 250 ave 250 max 250 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1415 ave 1415 max 1415 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7872 ave 7872 max 7872 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 15744 ave 15744 max 15744 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 15744
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Ave neighs/atom = 62.976
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Neighbor list builds = 6
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Dangerous builds = 0
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# min_style spin
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# min_modify alpha_damp 1.0 discrete_factor 10
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# minimize 1.0e-16 1.0e-16 10000 10000
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:01
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