LAMMPS (8 Apr 2021) # DPD Fluid variable T equal 1.0 variable rc equal 1.0 variable rcD equal 1.2 units lj boundary p p p atom_style atomic dimension 3 newton on comm_modify vel yes ### create box and configuration variable L equal 5.0 lattice fcc 3.0 Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 region simBox block 0 ${L} 0 ${L} 0 ${L} region simBox block 0 5 0 ${L} 0 ${L} region simBox block 0 5 0 5 0 ${L} region simBox block 0 5 0 5 0 5 create_box 2 simBox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5032121 5.5032121 5.5032121) 1 by 2 by 2 MPI processor grid #create_atoms 1 region simBox create_atoms 1 random 100 132456 simBox Created 100 atoms create_atoms CPU = 0.001 seconds create_atoms 2 random 100 132456 simBox Created 100 atoms create_atoms CPU = 0.000 seconds mass 1 1.0 mass 2 2.0 ### pair_style dpd/ext ${T} ${rc} 3854262 pair_style dpd/ext 1 ${rc} 3854262 pair_style dpd/ext 1 1 3854262 pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD} pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD} pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD} timestep 0.01 run_style verlet velocity all create ${T} 68768932 velocity all create 1 68768932 thermo_style custom step time temp press thermo 500 fix 1 all nve run 50000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.52 ghost atom cutoff = 1.52 binsize = 0.76, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair dpd/ext, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes Step Time Temp Press 0 0 1 7.9021356 500 5 0.937908 7.0735774 1000 10 0.89467862 7.7074585 1500 15 1.0197239 8.6662041 2000 20 1.0306203 8.0831978 2500 25 0.94106312 7.4609953 3000 30 1.0217162 7.7000536 3500 35 0.9694633 6.9496101 4000 40 0.89886564 7.5844291 4500 45 0.9914389 6.5459858 5000 50 1.0503316 7.1639528 5500 55 0.95397384 7.2900451 6000 60 0.91097079 7.4484481 6500 65 1.0212125 8.6396803 7000 70 0.84788375 9.2247619 7500 75 1.0477577 7.9631111 8000 80 1.0473514 7.2904431 8500 85 1.0482936 7.9668363 9000 90 1.0239558 7.1715815 9500 95 1.0727305 8.2075133 10000 100 0.96755536 7.8062307 10500 105 1.0357222 8.2249507 11000 110 1.053488 6.8283393 11500 115 0.89283913 8.9044509 12000 120 1.0085932 8.1844316 12500 125 0.84259725 6.9608932 13000 130 1.0559908 7.5907714 13500 135 0.95175487 8.8486631 14000 140 0.954129 8.2199072 14500 145 1.0034836 8.6956618 15000 150 0.99411864 7.3723436 15500 155 1.0876662 8.5906664 16000 160 0.98613154 7.6599681 16500 165 1.0355659 6.7243908 17000 170 1.0838802 7.5905171 17500 175 0.95966717 7.3268842 18000 180 0.91267962 8.1126836 18500 185 0.9625394 8.0889468 19000 190 1.0209688 7.2104928 19500 195 0.93315956 8.3484128 20000 200 1.0430989 6.4154856 20500 205 1.037892 7.3727084 21000 210 1.0551654 8.3732908 21500 215 0.97922101 8.0403654 22000 220 1.0480356 9.2304431 22500 225 1.0009668 8.0807868 23000 230 1.0808549 7.9128664 23500 235 0.99282487 7.550466 24000 240 0.96893196 8.0123396 24500 245 0.96945612 6.9129899 25000 250 0.9373397 6.2942852 25500 255 0.98958822 7.8259805 26000 260 0.97971277 7.3263113 26500 265 0.91588062 8.284996 27000 270 1.0045677 7.490418 27500 275 0.92664827 7.2434156 28000 280 0.98527367 7.1695053 28500 285 0.97862372 8.2272887 29000 290 1.067876 8.3157621 29500 295 1.0688998 7.5106281 30000 300 1.117583 8.8135518 30500 305 1.035452 7.3572033 31000 310 1.03275 8.1486503 31500 315 0.96000074 7.6740792 32000 320 0.91763282 7.6603754 32500 325 0.99394287 8.8127132 33000 330 1.0021499 7.9881263 33500 335 0.97639399 8.2361021 34000 340 1.0309313 8.2918535 34500 345 1.0214124 7.3886765 35000 350 1.0029326 8.2745874 35500 355 1.0634485 6.4161924 36000 360 1.0242523 7.4099968 36500 365 1.0302234 8.0604043 37000 370 1.0143945 7.34914 37500 375 0.99553421 6.8818266 38000 380 1.0073546 7.6254332 38500 385 1.0068118 7.4673312 39000 390 0.95181135 6.1644033 39500 395 0.98964849 8.501371 40000 400 0.99441011 8.1515808 40500 405 1.0339683 7.6747037 41000 410 0.99467835 7.8743708 41500 415 1.0231331 7.3169584 42000 420 0.94617359 8.0079888 42500 425 1.0163237 7.7949198 43000 430 0.97039825 8.8842702 43500 435 1.0326956 7.6700965 44000 440 1.1106283 8.2900664 44500 445 0.96697428 7.0408563 45000 450 1.0137186 6.8316108 45500 455 1.0531692 8.0051631 46000 460 1.0382619 7.2937333 46500 465 0.90277459 7.9676952 47000 470 1.00751 8.7594948 47500 475 0.95565907 8.320444 48000 480 1.0396091 7.9262425 48500 485 1.0349892 8.333501 49000 490 0.9759139 7.4839858 49500 495 0.91538068 7.1780491 50000 500 1.0310634 7.1522794 Loop time of 8.5908 on 4 procs for 50000 steps with 200 atoms Performance: 5028633.375 tau/day, 5820.178 timesteps/s 95.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9505 | 5.054 | 5.1885 | 4.1 | 58.83 Neigh | 0.47025 | 0.47603 | 0.47954 | 0.5 | 5.54 Comm | 2.7876 | 2.9237 | 3.0336 | 5.5 | 34.03 Output | 0.0024114 | 0.0029766 | 0.0046443 | 1.8 | 0.03 Modify | 0.062911 | 0.064188 | 0.065603 | 0.4 | 0.75 Other | | 0.06992 | | | 0.81 Nlocal: 50.0000 ave 53 max 46 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 296.000 ave 301 max 290 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 410.750 ave 431 max 357 min Histogram: 1 0 0 0 0 0 0 0 0 3 Total # of neighbors = 1643 Ave neighs/atom = 8.2150000 Neighbor list builds = 5000 Dangerous builds = 5000 write_data final.data pair ij System init for write_data ... Total wall time: 0:00:08