LAMMPS (11 Aug 2017) ######################################################################## #### 3D droplet oscilation using many-body DPD simulation ### #### ### #### Created : Zhen Li (zhen_li@brown.edu) ### #### Division of Applied Mathematics, Brown University. ### #### ### #### mDPD parameters follow the choice of the publication: ### #### Z. Li et al. "Three dimensional flow structures in a moving ### #### droplet on substrate: a dissipative particle dynamics study" ### #### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### ######################################################################## units lj dimension 3 boundary p p p neighbor 0.3 bin neigh_modify every 1 delay 0 check yes atom_style mdpd region mdpd block -25 25 -10 10 -10 10 units box create_box 1 mdpd Created orthogonal box = (-25 -10 -10) to (25 10 10) 4 by 1 by 1 MPI processor grid lattice fcc 6 Lattice spacing in x,y,z = 0.87358 0.87358 0.87358 region film block -20 20 -7.5 7.5 -2.0 2.0 units box create_atoms 1 region film Created 14333 atoms pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 pair_coeff 1 1 mdpd/rhosum 0.75 pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 mass 1 1.0 compute mythermo all temp thermo 100 thermo_modify temp mythermo thermo_modify flush yes velocity all create 1.0 38497 loop local dist gaussian fix mvv all mvv/dpd dump mydump all atom 100 atom.lammpstrj #dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 #dump_modify jpg pad 4 #dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 #dump_modify avi pad 4 timestep 0.01 run 4000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.3 ghost atom cutoff = 1.3 binsize = 0.65, bins = 77 31 31 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair mdpd/rhosum, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair mdpd, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 6.265 | 6.655 | 7.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -13.346542 0 -11.846647 -6.9757225 100 1.0406108 -7.2500697 0 -5.6892624 -0.80306477 200 1.0535506 -6.9452928 0 -5.3650772 -0.39911584 300 1.0644295 -6.8599907 0 -5.2634577 -0.2997968 400 1.0780123 -6.9471342 0 -5.3302286 -0.06274869 500 1.0672153 -6.8269984 0 -5.2262872 0.021251762 600 1.0634304 -6.8366569 0 -5.2416226 -0.021863333 700 1.0544807 -6.8272074 0 -5.2455967 -0.0064688066 800 1.0556172 -6.8859788 0 -5.3026634 0.023983333 900 1.0436201 -6.9246523 0 -5.3593313 -0.12409618 1000 1.0617016 -6.8632331 0 -5.2707919 -0.1145505 1100 1.0323831 -6.951554 0 -5.4030874 -0.030031884 1200 1.0407785 -6.931048 0 -5.3699892 -0.018362136 1300 1.0380953 -6.8785296 0 -5.3214953 -0.099308737 1400 1.0418898 -6.8998 0 -5.3370743 -0.14199421 1500 1.0487254 -6.9671212 0 -5.3941429 -0.12132644 1600 1.0561042 -6.8948881 0 -5.3108424 -0.09627292 1700 1.0524479 -6.9531441 0 -5.3745823 -0.11959782 1800 1.0541197 -6.9219819 0 -5.3409126 0.032964029 1900 1.0531221 -6.8805815 0 -5.3010085 0.030124685 2000 1.0531819 -6.8612868 0 -5.2816242 -0.076876781 2100 1.0757791 -6.919875 0 -5.3063189 -0.04060439 2200 1.069423 -6.9005754 0 -5.2965527 0.015347467 2300 1.0403109 -6.9015402 0 -5.3411827 0.0034687897 2400 1.0547448 -6.9325539 0 -5.3505471 -0.021202325 2500 1.0404195 -6.8494675 0 -5.2889472 0.086947847 2600 1.0499828 -6.9861392 0 -5.4112749 -0.018079308 2700 1.0294278 -6.8525151 0 -5.3084811 0.16911472 2800 1.0220652 -6.8993978 0 -5.366407 0.064820531 2900 1.0347904 -6.9322703 0 -5.3801929 -0.11384964 3000 1.0391372 -6.9519088 0 -5.3933117 0.003050577 3100 1.0335828 -7.0090074 0 -5.4587413 -0.17366664 3200 1.0211896 -6.9421289 0 -5.4104513 0.025299853 3300 1.0019232 -6.9426488 0 -5.4398688 -0.098334724 3400 1.0203541 -6.9310981 0 -5.4006737 -0.0015544982 3500 1.0076794 -6.9519932 0 -5.4405796 -0.056956902 3600 1.0086525 -6.9620979 0 -5.4492247 0.020014884 3700 1.0046112 -7.0011625 0 -5.4943508 -0.083936527 3800 1.0096867 -6.9470382 0 -5.4326138 -0.089521759 3900 1.0074482 -6.9959414 0 -5.4848745 -0.11873698 4000 1.01222 -6.9535694 0 -5.4353454 0.042191466 Loop time of 63.0327 on 4 procs for 4000 steps with 14333 atoms Performance: 54828.695 tau/day, 63.459 timesteps/s 98.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.591 | 29.795 | 42.814 | 236.6 | 47.27 Neigh | 2.0347 | 10.239 | 18.555 | 255.6 | 16.24 Comm | 0.70099 | 6.0601 | 11.386 | 207.4 | 9.61 Output | 0.20713 | 0.40902 | 0.61087 | 31.5 | 0.65 Modify | 0.058089 | 0.27033 | 0.4851 | 40.7 | 0.43 Other | | 16.26 | | | 25.79 Nlocal: 3583.25 ave 7207 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1055.75 ave 2131 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 100549 ave 202192 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 201098 ave 404372 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 804390 Ave neighs/atom = 56.1215 Neighbor list builds = 1049 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:03