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 1 by 1 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) = 3.087 | 3.087 | 3.087 Mbytes Step Time Temp Press 0 0 1 8.8992215 500 5 0.93699892 8.1219621 1000 10 0.99211009 7.4709658 1500 15 0.91190984 8.828742 2000 20 0.90749036 9.1258378 2500 25 0.97960404 7.085574 3000 30 1.0314836 6.8400202 3500 35 1.0137019 7.2346862 4000 40 0.98189616 6.7265624 4500 45 1.0127497 6.6718402 5000 50 0.90659787 7.4911309 5500 55 1.0257891 6.8163777 6000 60 1.0596209 7.8511522 6500 65 0.95679865 8.4091947 7000 70 1.012617 7.4162991 7500 75 1.0990412 7.160905 8000 80 0.91085269 7.6861008 8500 85 1.1000209 6.4818934 9000 90 0.99982282 8.1312206 9500 95 1.1330979 7.7167159 10000 100 0.98147521 8.4394218 10500 105 1.0254021 7.23574 11000 110 0.94064194 7.9766833 11500 115 1.012364 8.4285752 12000 120 0.94787277 7.0819132 12500 125 1.13729 7.9636837 13000 130 1.1200519 7.1570016 13500 135 0.96797085 8.9794827 14000 140 1.0271217 7.4193307 14500 145 1.0154843 7.3495938 15000 150 1.0408558 7.3047404 15500 155 1.0801685 6.8072764 16000 160 0.9921089 7.3200563 16500 165 0.92952943 7.281934 17000 170 0.87149276 7.6508951 17500 175 0.92808338 6.4774803 18000 180 1.008898 7.1954708 18500 185 0.95962238 8.0257166 19000 190 0.99501354 8.5364854 19500 195 0.97420657 8.3140832 20000 200 0.99926953 7.7840117 20500 205 1.0503096 7.9214552 21000 210 0.97782558 7.4084605 21500 215 0.90363877 7.2867997 22000 220 1.0045369 7.7341956 22500 225 1.0319487 8.4140146 23000 230 1.006863 7.6023442 23500 235 0.90302749 8.0230562 24000 240 1.0768463 7.7315652 24500 245 1.0529241 7.9835388 25000 250 0.96057288 6.9591339 25500 255 0.98941425 7.4287206 26000 260 0.99120107 7.0440907 26500 265 0.94017831 7.9499345 27000 270 0.93766339 8.118634 27500 275 0.98309918 7.9865412 28000 280 1.0191736 8.3330592 28500 285 0.99546328 8.3419405 29000 290 0.95703084 7.313665 29500 295 1.0122694 8.1900103 30000 300 1.0758207 8.2876755 30500 305 1.0981472 6.4742286 31000 310 1.0356215 6.4857599 31500 315 0.95584989 8.4446078 32000 320 1.0591455 8.3936647 32500 325 0.92674627 7.0391747 33000 330 0.93486399 7.6892746 33500 335 1.0772579 7.1395468 34000 340 1.1029975 7.4249835 34500 345 0.9845352 6.3478805 35000 350 1.1004884 8.0179815 35500 355 0.97596833 8.1652441 36000 360 1.0026086 7.8100907 36500 365 1.0242946 7.4683685 37000 370 0.98485255 7.9021959 37500 375 1.078371 8.726722 38000 380 0.99139516 7.3585787 38500 385 1.0531594 8.5221732 39000 390 1.0290073 7.0905003 39500 395 1.0368491 8.0293456 40000 400 1.0520724 7.6372283 40500 405 0.94925657 8.9578914 41000 410 0.99919726 7.7207005 41500 415 1.0507736 6.9924906 42000 420 1.0442899 7.8115665 42500 425 1.0192672 8.5123404 43000 430 0.9784861 8.0556966 43500 435 0.99592222 8.0665153 44000 440 0.95621235 8.4132911 44500 445 0.93400296 7.3266133 45000 450 1.0389454 7.2458003 45500 455 1.1076673 6.5868539 46000 460 1.0826918 7.9286381 46500 465 0.93589963 8.5310745 47000 470 1.0352143 6.6366463 47500 475 1.0497186 8.5074329 48000 480 0.96107226 7.7505527 48500 485 1.1061337 8.2753596 49000 490 1.0337198 7.5777833 49500 495 0.94052507 7.3661443 50000 500 0.98527818 7.1746325 Loop time of 9.88248 on 1 procs for 50000 steps with 200 atoms Performance: 4371371.882 tau/day, 5059.458 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7028 | 8.7028 | 8.7028 | 0.0 | 88.06 Neigh | 0.73687 | 0.73687 | 0.73687 | 0.0 | 7.46 Comm | 0.31881 | 0.31881 | 0.31881 | 0.0 | 3.23 Output | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01 Modify | 0.081394 | 0.081394 | 0.081394 | 0.0 | 0.82 Other | | 0.04118 | | | 0.42 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547.000 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1651.00 ave 1651 max 1651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1651 Ave neighs/atom = 8.2550000 Neighbor list builds = 5000 Dangerous builds = 5000 write_data final.data pair ij System init for write_data ... Total wall time: 0:00:10