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 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/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 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/ext, 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 10.864186 100 1 1.1314376 7.1955963 200 2 1.0058948 8.4574538 300 3 0.93292241 7.7033353 400 4 0.93599378 7.9649888 500 5 1.0390423 7.9498546 600 6 1.0750333 7.3594973 700 7 1.119325 7.1843859 800 8 0.96727219 6.8327896 900 9 0.98826001 8.1974994 1000 10 1.105819 7.8830702 1100 11 0.99559202 7.8295372 1200 12 0.9210428 8.2045593 1300 13 0.96628584 8.6531905 1400 14 1.1808689 7.7659964 1500 15 0.96208743 7.9977415 1600 16 1.0080123 7.6254557 1700 17 0.96910957 8.3643075 1800 18 1.0562621 7.5966268 1900 19 0.93109173 7.7944606 2000 20 1.1126085 9.3753501 2100 21 1.1328553 7.6293793 2200 22 0.8964042 7.5985061 2300 23 1.0043044 8.0016943 2400 24 1.0319521 8.1249684 2500 25 0.95913468 7.2383318 2600 26 0.99480311 7.6491295 2700 27 0.9735191 7.5004628 2800 28 0.96145308 8.222045 2900 29 1.0131071 6.6390842 3000 30 0.99463836 7.0147693 3100 31 0.96803993 8.2738796 3200 32 0.94066026 9.476403 3300 33 0.97401823 6.409563 3400 34 1.0548493 7.7301555 3500 35 0.98567796 8.2949868 3600 36 0.86621746 7.4759028 3700 37 0.94934175 8.1189998 3800 38 0.9626774 7.7986715 3900 39 0.95728518 6.8669836 4000 40 1.0866412 7.41281 4100 41 0.98873564 6.4612262 4200 42 0.9109925 7.1806331 4300 43 1.0344723 8.4617679 4400 44 0.98920584 7.3622901 4500 45 0.99386139 6.8002442 4600 46 1.0947487 6.8868352 4700 47 0.98789482 7.8428621 4800 48 1.0035907 8.3878628 4900 49 1.0336467 8.1592349 5000 50 1.0870964 8.217988 Loop time of 0.907286 on 1 procs for 5000 steps with 200 atoms Performance: 4761453.941 tau/day, 5510.942 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 | 0.79672 | 0.79672 | 0.79672 | 0.0 | 87.81 Neigh | 0.066416 | 0.066416 | 0.066416 | 0.0 | 7.32 Comm | 0.029801 | 0.029801 | 0.029801 | 0.0 | 3.28 Output | 0.0010415 | 0.0010415 | 0.0010415 | 0.0 | 0.11 Modify | 0.0078915 | 0.0078915 | 0.0078915 | 0.0 | 0.87 Other | | 0.005414 | | | 0.60 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 563 ave 563 max 563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1624 Ave neighs/atom = 8.12 Neighbor list builds = 500 Dangerous builds = 500 Total wall time: 0:00:00