148 lines
7.0 KiB
Groff
148 lines
7.0 KiB
Groff
LAMMPS (11 Aug 2017)
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########################################################################
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#### 3D droplet oscilation using many-body DPD simulation ###
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#### ###
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#### Created : Zhen Li (zhen_li@brown.edu) ###
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#### Division of Applied Mathematics, Brown University. ###
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#### ###
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#### mDPD parameters follow the choice of the publication: ###
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#### Z. Li et al. "Three dimensional flow structures in a moving ###
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#### droplet on substrate: a dissipative particle dynamics study" ###
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#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.3 bin
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neigh_modify every 1 delay 0 check yes
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atom_style mdpd
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region mdpd block -25 25 -10 10 -10 10 units box
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create_box 1 mdpd
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Created orthogonal box = (-25 -10 -10) to (25 10 10)
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1 by 1 by 1 MPI processor grid
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lattice fcc 6
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Lattice spacing in x,y,z = 0.87358 0.87358 0.87358
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region film block -20 20 -7.5 7.5 -2.0 2.0 units box
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create_atoms 1 region film
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Created 14333 atoms
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pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598
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pair_coeff 1 1 mdpd/rhosum 0.75
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pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75
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mass 1 1.0
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compute mythermo all temp
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thermo 100
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 38497 loop local dist gaussian
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fix mvv all mvv/dpd
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dump mydump all atom 100 atom.lammpstrj
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#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200
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#dump_modify jpg pad 4
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#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200
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#dump_modify avi pad 4
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timestep 0.01
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run 4000
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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 = 1.3
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ghost atom cutoff = 1.3
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binsize = 0.65, bins = 77 31 31
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair mdpd/rhosum, 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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(2) pair mdpd, perpetual, half/full from (1)
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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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Per MPI rank memory allocation (min/avg/max) = 9.931 | 9.931 | 9.931 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -13.346542 0 -11.846647 -6.8495478
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100 1.0321029 -7.2846779 0 -5.7366316 -0.77640205
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200 1.042287 -6.9534532 0 -5.3901317 -0.27750815
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300 1.0583027 -6.8483105 0 -5.2609672 -0.30347708
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400 1.0493719 -6.8648608 0 -5.2909127 -0.15312495
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500 1.0723786 -6.8341085 0 -5.2256528 0.017227511
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600 1.0545695 -6.8152957 0 -5.2335517 -0.024362439
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700 1.0507193 -6.8076033 0 -5.2316344 -0.07101536
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800 1.0531856 -6.9378568 0 -5.3581886 -0.053943939
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900 1.0442995 -6.8501126 0 -5.2837726 -0.13347942
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1000 1.0335049 -6.8883554 0 -5.3382062 -0.18420426
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1100 1.0287276 -6.8298226 0 -5.2868389 -0.12081558
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1200 1.0322527 -6.9462828 0 -5.3980117 -0.18047625
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1300 1.0599443 -6.9449975 0 -5.355192 -0.011763589
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1400 1.0560932 -6.845479 0 -5.2614498 0.032130055
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1500 1.0432786 -6.9035877 0 -5.338779 -0.10268662
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1600 1.064183 -6.9116836 0 -5.3155205 -0.060722129
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1700 1.0586249 -6.8768278 0 -5.2890013 0.037005566
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1800 1.0576064 -7.0060193 0 -5.4197204 -0.036211254
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1900 1.0595141 -6.838741 0 -5.2495807 -0.12395681
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2000 1.0650509 -6.897976 0 -5.3005111 0.003594807
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2100 1.0768273 -6.8874245 0 -5.2722962 0.033283489
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2200 1.0511606 -6.9823162 0 -5.4056854 0.015008427
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2300 1.0461138 -6.8820601 0 -5.3129988 0.064646933
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2400 1.0485369 -6.9437148 0 -5.3710191 -0.16534939
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2500 1.0507221 -6.9394786 0 -5.3635054 -0.098289859
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2600 1.0518352 -6.8947578 0 -5.3171152 -0.011666785
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2700 1.0402369 -6.9273377 0 -5.3670913 0.035267073
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2800 1.0426109 -6.912024 0 -5.3482168 0.049597305
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2900 1.0358928 -6.9574778 0 -5.4037471 -0.063216561
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3000 1.0351023 -6.9844192 0 -5.4318742 -0.10323465
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3100 1.0255005 -6.9382486 0 -5.4001052 -0.073954735
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3200 1.0150616 -6.9843183 0 -5.4618321 -0.095136405
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3300 1.0118112 -6.9522082 0 -5.4345973 -0.12686179
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3400 1.0071522 -6.970158 0 -5.4595351 -0.012487475
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3500 1.0041758 -6.9773019 0 -5.4711433 -0.098027653
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3600 1.0189298 -6.9393039 0 -5.4110158 0.061631719
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3700 1.012442 -6.9341423 0 -5.4155852 0.10442772
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3800 1.0021246 -6.9594374 0 -5.4563553 -0.081535223
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3900 1.0165002 -6.9045321 0 -5.3798882 -0.0088283303
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4000 1.0077099 -6.9145511 0 -5.4030918 0.048349691
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Loop time of 135.409 on 1 procs for 4000 steps with 14333 atoms
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Performance: 25522.736 tau/day, 29.540 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 | 93.074 | 93.074 | 93.074 | 0.0 | 68.74
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Neigh | 40.192 | 40.192 | 40.192 | 0.0 | 29.68
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Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 0.14
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Output | 0.41756 | 0.41756 | 0.41756 | 0.0 | 0.31
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Modify | 1.0706 | 1.0706 | 1.0706 | 0.0 | 0.79
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Other | | 0.4581 | | | 0.34
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Nlocal: 14333 ave 14333 max 14333 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 11 ave 11 max 11 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 401803 ave 401803 max 401803 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 803606 ave 803606 max 803606 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 803606
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Ave neighs/atom = 56.0668
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Neighbor list builds = 1050
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:02:15
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