144 lines
8.9 KiB
Groff
144 lines
8.9 KiB
Groff
LAMMPS (3 Nov 2022)
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using 1 OpenMP thread(s) per MPI task
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# general variables
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variable temperature equal 700
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variable size equal 20
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# variables for 'fix sgcmc'
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variable nsteps_mc equal 100
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variable swap_fraction equal 0.2
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variable temperature_mc equal ${temperature}
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variable temperature_mc equal 700
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variable deltamu equal -0.70
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variable target_concentration equal 0.02
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variable kappa equal 1e3
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# general settings
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units metal
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atom_style atomic
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# set up structure
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boundary p p p
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lattice bcc 2.88
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Lattice spacing in x,y,z = 2.88 2.88 2.88
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region box block 0 ${size} 0 ${size} 0 ${size}
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region box block 0 20 0 ${size} 0 ${size}
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region box block 0 20 0 20 0 ${size}
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region box block 0 20 0 20 0 20
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create_box 2 box
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Created orthogonal box = (0 0 0) to (57.6 57.6 57.6)
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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 16000 atoms
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using lattice units in orthogonal box = (0 0 0) to (57.6 57.6 57.6)
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create_atoms CPU = 0.001 seconds
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reset_timestep 0
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timestep 0.0025
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# set up interaction
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pair_style eam/fs
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pair_coeff * * FeCu.pasianot.eamfs Fe Cu
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# initialize velocities
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variable double_temp equal ${temperature}*2
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variable double_temp equal 700*2
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velocity all create ${double_temp} 428459 dist gaussian
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velocity all create 1400 428459 dist gaussian
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# what and how to run
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fix integrate all npt temp ${temperature} ${temperature} 1.7 aniso 0.0 0.0 1.5
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fix integrate all npt temp 700 ${temperature} 1.7 aniso 0.0 0.0 1.5
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fix integrate all npt temp 700 700 1.7 aniso 0.0 0.0 1.5
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fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration}
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fix mc all sgcmc 100 ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration}
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fix mc all sgcmc 100 0.2 ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration}
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fix mc all sgcmc 100 0.2 700 ${deltamu} randseed 324234 variance ${kappa} ${target_concentration}
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fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance ${kappa} ${target_concentration}
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fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 ${target_concentration}
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fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 0.02
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SGC - Number of MD timesteps: 100
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SGC - Fraction of swap atoms: 0.2
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SGC - Temperature: %f
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SGC - Chemical potential of species 2: -0.7
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SGC - Random number seed: 324234
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SGC - Kappa: 1000
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SGC - Target concentration of species 2: 0.02
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SGC - Target concentration of species 1: 0.98
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# set up output
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thermo 100
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thermo_style custom step temp atoms pe press lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4]
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#dump 1 all custom 200 mc.*.dump id type x y z
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run 2000
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SGC - Interaction radius: 5.50679
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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 = 7.50679
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ghost atom cutoff = 7.50679
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binsize = 3.753395, bins = 16 16 16
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair eam/fs, 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) fix sgcmc, 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) = 7.809 | 7.809 | 7.809 Mbytes
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Step Temp Atoms PotEng Press Lx Ly Lz f_mc[1] f_mc[2] f_mc[3] f_mc[4]
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0 1400 16000 -65889.786 -28854.541 57.6 57.6 57.6 0 0 1 0
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100 741.39222 16000 -64528.923 5317.2919 57.324639 57.32318 57.314928 19 3181 0.9988125 0.0011875
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200 691.21024 16000 -64405.429 -1238.5107 57.421346 57.415516 57.412006 16 3184 0.9978125 0.0021875
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300 686.85178 16000 -64377.312 -1816.799 57.424469 57.424335 57.425065 25 3175 0.996375 0.003625
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400 690.93203 16000 -64358.609 2211.7763 57.376246 57.38185 57.381742 16 3184 0.995375 0.004625
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500 696.77972 16000 -64350.3 -1583.8383 57.432929 57.426928 57.425935 22 3178 0.994125 0.005875
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600 694.13567 16000 -64320.831 144.2514 57.420097 57.403531 57.401394 19 3181 0.9930625 0.0069375
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700 691.79625 16000 -64295.155 384.47869 57.410637 57.412957 57.40707 25 3175 0.991625 0.008375
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800 692.12887 16000 -64270.053 -764.91901 57.415576 57.43037 57.428708 21 3179 0.9903125 0.0096875
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900 693.26555 16000 -64249.904 666.65335 57.408245 57.407059 57.417437 34 3166 0.9885625 0.0114375
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1000 697.97016 16000 -64230.234 -562.91022 57.432317 57.424316 57.423668 28 3172 0.9868125 0.0131875
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1100 686.52149 16000 -64177.536 -267.21801 57.429 57.434594 57.419878 35 3165 0.984875 0.015125
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1200 691.55047 16000 -64156.268 810.17844 57.422282 57.413529 57.422883 37 3163 0.9828125 0.0171875
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1300 691.91944 16000 -64124.602 -1012.7184 57.441793 57.433848 57.446947 32 3168 0.9810625 0.0189375
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1400 701.78807 16000 -64116.475 180.93518 57.425156 57.438679 57.419575 76 3124 0.9799375 0.0200625
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1500 692.75501 16000 -64080.481 176.96902 57.429275 57.442405 57.426519 81 3119 0.980125 0.019875
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1600 694.11818 16000 -64083.435 -785.49617 57.442143 57.432114 57.458304 86 3114 0.98 0.02
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1700 697.72576 16000 -64088.874 1227.5194 57.423225 57.408678 57.427056 75 3125 0.9800625 0.0199375
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1800 697.24171 16000 -64086.742 -1166.4832 57.447168 57.47416 57.425229 67 3133 0.98025 0.01975
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1900 699.53558 16000 -64092.97 214.99908 57.425459 57.437864 57.431139 86 3114 0.98025 0.01975
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2000 699.00277 16000 -64089.117 978.69672 57.429266 57.39107 57.448289 81 3119 0.9798125 0.0201875
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Loop time of 15.2907 on 4 procs for 2000 steps with 16000 atoms
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Performance: 28.252 ns/day, 0.849 hours/ns, 130.798 timesteps/s, 2.093 Matom-step/s
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99.0% 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 | 14.31 | 14.404 | 14.479 | 1.6 | 94.20
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Neigh | 0.090756 | 0.091006 | 0.091258 | 0.1 | 0.60
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Comm | 0.27623 | 0.35113 | 0.44457 | 10.4 | 2.30
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Output | 0.0006002 | 0.0013338 | 0.0035331 | 3.5 | 0.01
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Modify | 0.38023 | 0.38128 | 0.38228 | 0.2 | 2.49
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Other | | 0.06148 | | | 0.40
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Nlocal: 4000 ave 4017 max 3970 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Nghost: 8274.75 ave 8305 max 8257 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Neighs: 311257 ave 313506 max 308273 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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FullNghs: 622514 ave 626251 max 616896 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 2490056
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Ave neighs/atom = 155.6285
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Neighbor list builds = 6
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Dangerous builds = 0
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Total wall time: 0:00:15
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