LAMMPS (24 Mar 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # 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 0 0) 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 12456 simBox Created 100 atoms using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) create_atoms CPU = 0.000 seconds create_atoms 2 random 100 13245 simBox Created 100 atoms using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121) create_atoms CPU = 0.000 seconds mass 1 1.0 mass 2 2.0 ### pair_style dpd ${T} ${rc} 3854262 pair_style dpd 1 ${rc} 3854262 pair_style dpd 1 1 3854262 pair_coeff 1 1 25.0 4.5 1.2 pair_coeff 1 2 25.1 4.51 1.21 pair_coeff 2 2 25.2 4.52 1.22 timestep 0.01 run_style verlet velocity all create ${T} 68768932 velocity all create 1 68768932 thermo_style custom step time temp press thermo 100 fix 1 all nve run 5000 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule 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, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.083 | 3.083 | 3.083 Mbytes Step Time Temp Press 0 0 1 9.5226009 100 1 1.9913643 9.2036029 200 2 1.6321732 9.2787957 300 3 1.3533438 8.3081433 400 4 1.2125884 8.0809065 500 5 1.0682216 8.0877925 600 6 0.99100473 8.1100319 700 7 0.99731243 7.8225195 800 8 1.0597693 7.8368218 900 9 0.99038588 7.9450569 1000 10 1.077129 7.5857015 1100 11 0.99070336 7.5138128 1200 12 1.013894 7.2794857 1300 13 1.0433203 7.7439871 1400 14 1.0285528 7.5662235 1500 15 0.99180601 7.8376313 1600 16 0.98059071 8.0243735 1700 17 1.0070947 8.3186893 1800 18 0.99507569 7.0786393 1900 19 1.0040168 7.8120389 2000 20 0.98636164 7.472185 2100 21 0.95811165 7.7085985 2200 22 0.93568327 6.9424246 2300 23 0.92804144 8.1239435 2400 24 0.94940276 7.6108611 2500 25 1.0535153 8.0772721 2600 26 1.0902144 7.5609768 2700 27 1.0737336 7.8706755 2800 28 0.93074581 7.3699993 2900 29 1.0440705 7.6454988 3000 30 0.93868164 7.841168 3100 31 1.0172025 7.6856163 3200 32 1.0405368 7.5325735 3300 33 0.96721201 7.8262809 3400 34 0.90430758 7.1693921 3500 35 0.89938433 7.865845 3600 36 0.9907178 7.3462971 3700 37 1.0311879 7.8876401 3800 38 0.98339132 7.3413929 3900 39 1.2111264 8.0968408 4000 40 1.062489 7.7315959 4100 41 0.94737492 7.3386028 4200 42 1.0453816 8.2017304 4300 43 0.97024897 7.7379624 4400 44 0.9553861 7.8047635 4500 45 1.043252 7.7486215 4600 46 0.98611474 8.1237053 4700 47 0.98624285 8.5801642 4800 48 0.97176754 7.1540299 4900 49 1.0165401 7.3853841 5000 50 0.88359115 7.5541592 Loop time of 0.359916 on 1 procs for 5000 steps with 200 atoms Performance: 12002788.048 tau/day, 13892.116 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24932 | 0.24932 | 0.24932 | 0.0 | 69.27 Neigh | 0.068726 | 0.068726 | 0.068726 | 0.0 | 19.10 Comm | 0.028691 | 0.028691 | 0.028691 | 0.0 | 7.97 Output | 0.00066318 | 0.00066318 | 0.00066318 | 0.0 | 0.18 Modify | 0.0078062 | 0.0078062 | 0.0078062 | 0.0 | 2.17 Other | | 0.004713 | | | 1.31 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1649 ave 1649 max 1649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1649 Ave neighs/atom = 8.245 Neighbor list builds = 500 Dangerous builds = 500 Total wall time: 0:00:00