104 lines
4.1 KiB
Groff
104 lines
4.1 KiB
Groff
LAMMPS (17 Mar 2017)
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# GCMC for LJ simple fluid, no dynamics
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# variables available on command line
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variable mu index -21.0
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variable disp index 1.0
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variable temp index 2.0
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variable lbox index 10.0
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# global model settings
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units lj
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atom_style atomic
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pair_style lj/cut 3.0
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pair_modify tail yes
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# box
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region box block 0 ${lbox} 0 ${lbox} 0 ${lbox}
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region box block 0 10.0 0 ${lbox} 0 ${lbox}
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region box block 0 10.0 0 10.0 0 ${lbox}
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region box block 0 10.0 0 10.0 0 10.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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# lj parameters
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pair_coeff * * 1.0 1.0
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mass * 1.0
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# gcmc
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fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}
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fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
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fix mygcmc all gcmc 1 100 100 1 29494 2.0 -21.0 ${disp}
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fix mygcmc all gcmc 1 100 100 1 29494 2.0 -21.0 1.0
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# output
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variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
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variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
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variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
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compute_modify thermo_temp dynamic yes
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thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc
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thermo 100
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# run
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run 1000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 3.3
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ghost atom cutoff = 3.3
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binsize = 1.65, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, 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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 0.4369 | 0.4369 | 0.4369 Mbytes
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Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc
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0 0 0 0 -0 0 0 0 0 0
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100 1.9042848 0.39026453 -1.7692765 2.8466449 0.292 292 0.3619855 0.30247792 0.40278761
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200 1.8651924 0.47815517 -1.8494955 2.7886155 0.305 305 0.34021109 0.30357196 0.37759189
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300 2.0626994 0.52068504 -1.8197295 3.0834166 0.291 291 0.32055605 0.3003043 0.36103862
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400 2.0394818 0.53751435 -1.7636699 3.0482184 0.278 278 0.31698808 0.29995864 0.35441275
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500 1.9628066 0.54594742 -1.7145336 2.9339513 0.287 287 0.31211861 0.29724228 0.35161407
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600 1.9845913 0.40846162 -1.8199325 2.9669308 0.299 299 0.30976643 0.29612711 0.34933559
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700 1.8582606 0.53445462 -1.7869306 2.777974 0.296 296 0.30642103 0.29446478 0.34633665
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800 2.0340641 0.66057698 -1.7075279 3.0403148 0.283 283 0.30730979 0.29746793 0.34768045
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900 2.0830765 0.63731971 -1.894775 3.114911 0.322 322 0.30636338 0.29737705 0.34737644
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1000 1.9688933 0.50024802 -1.7013944 2.9428299 0.281 281 0.3053174 0.29772245 0.34788254
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Loop time of 3.98286 on 1 procs for 1000 steps with 281 atoms
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Performance: 108464.750 tau/day, 251.076 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 | 0.10563 | 0.10563 | 0.10563 | 0.0 | 2.65
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Neigh | 0.33428 | 0.33428 | 0.33428 | 0.0 | 8.39
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Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 0.70
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Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00
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Modify | 3.5096 | 3.5096 | 3.5096 | 0.0 | 88.12
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Other | | 0.005197 | | | 0.13
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Nlocal: 281 ave 281 max 281 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 977 ave 977 max 977 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5902 ave 5902 max 5902 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5902
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Ave neighs/atom = 21.0036
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Neighbor list builds = 1000
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Dangerous builds = 0
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Total wall time: 0:00:03
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