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 1 by 1 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) = 25.06 | 25.06 | 25.06 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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100 734.32713 16000 -64514.143 5439.4277 57.327173 57.322333 57.318848 12 3188 0.99925 0.00075
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200 678.63428 16000 -64386.224 -920.7819 57.423954 57.409111 57.412727 22 3178 0.997875 0.002125
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300 683.24749 16000 -64370.598 -1609.0429 57.427441 57.424568 57.426831 20 3180 0.996625 0.003375
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400 689.28007 16000 -64359.115 2489.3933 57.376537 57.379856 57.372895 27 3173 0.9949375 0.0050625
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500 693.85333 16000 -64337.222 -1935.9815 57.435754 57.43493 57.427453 18 3182 0.9938125 0.0061875
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600 693.52855 16000 -64314.465 380.8264 57.410314 57.397604 57.408337 21 3179 0.9925 0.0075
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700 690.62721 16000 -64284.369 208.21986 57.412407 57.407285 57.410684 31 3169 0.9905625 0.0094375
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800 687.08129 16000 -64244.443 -936.31731 57.425765 57.438983 57.421321 31 3169 0.988625 0.011375
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900 696.07347 16000 -64230.523 932.65537 57.414588 57.413865 57.402817 27 3173 0.9869375 0.0130625
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1000 691.70667 16000 -64194.151 -690.02055 57.429033 57.420053 57.443245 23 3177 0.9855 0.0145
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1100 691.21797 16000 -64169.016 -86.623524 57.42147 57.424262 57.436841 35 3165 0.9833125 0.0166875
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1200 691.27155 16000 -64134.443 411.68129 57.425111 57.432481 57.4118 42 3158 0.9806875 0.0193125
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1300 693.76194 16000 -64098.615 -943.9013 57.446704 57.448382 57.440727 64 3136 0.9800625 0.0199375
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1400 691.16411 16000 -64080.423 1248.7921 57.417118 57.409651 57.435099 104 3096 0.9799375 0.0200625
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1500 694.49681 16000 -64084.428 -179.5269 57.440533 57.432581 57.434409 68 3132 0.9799375 0.0200625
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1600 697.58329 16000 -64089.682 -761.14401 57.450616 57.450654 57.422293 97 3103 0.98 0.02
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1700 697.57549 16000 -64090.2 1370.3938 57.399319 57.423969 57.426788 85 3115 0.9801875 0.0198125
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1800 694.18435 16000 -64083.812 -1381.5398 57.446114 57.438096 57.475109 84 3116 0.9799375 0.0200625
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1900 702.82577 16000 -64096.005 918.83968 57.452789 57.404638 57.408161 70 3130 0.9799375 0.0200625
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2000 696.02963 16000 -64080.059 276.99031 57.443085 57.452012 57.403928 81 3119 0.980125 0.019875
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Loop time of 48.793 on 1 procs for 2000 steps with 16000 atoms
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Performance: 8.854 ns/day, 2.711 hours/ns, 40.989 timesteps/s, 655.831 katom-step/s
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99.8% 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 | 47.46 | 47.46 | 47.46 | 0.0 | 97.27
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.27
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Output | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.00
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Modify | 1.0996 | 1.0996 | 1.0996 | 0.0 | 2.25
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Other | | 0.0993 | | | 0.20
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Nlocal: 16000 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: 17201 ave 17201 max 17201 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.344e+06 ave 1.344e+06 max 1.344e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 2.688e+06 ave 2.688e+06 max 2.688e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2688000
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Ave neighs/atom = 168
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:48
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