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 2 by 2 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) = 3.064 | 3.064 | 3.064 Mbytes Step Time Temp Press 0 0 1 9.2729849 100 1 1.1416138 7.7058466 200 2 0.91696292 8.1601454 300 3 0.96358166 6.7987934 400 4 0.94726377 7.6196059 500 5 1.0941462 7.5974711 600 6 0.91469027 8.3921536 700 7 1.0912559 7.362721 800 8 0.96537861 9.2089379 900 9 0.9986577 8.0072887 1000 10 0.9580071 7.2399027 1100 11 0.94763774 7.8075521 1200 12 0.9942368 7.5215461 1300 13 1.0312465 8.2684258 1400 14 0.95133276 7.2734722 1500 15 0.97273431 7.1831939 1600 16 1.0052028 7.929104 1700 17 0.93909435 8.2831308 1800 18 1.0647294 8.850861 1900 19 1.0268112 7.2828461 2000 20 0.91293528 8.208191 2100 21 0.94719411 8.3353929 2200 22 0.90507637 9.1708397 2300 23 1.0663386 7.1415871 2400 24 1.0132089 9.2210634 2500 25 1.0633849 8.3368039 2600 26 0.95803955 8.8247976 2700 27 0.95264552 7.3204561 2800 28 0.93548595 7.290555 2900 29 0.96876322 7.4969147 3000 30 0.99554648 8.2055023 3100 31 1.0190751 7.907751 3200 32 1.0887502 7.7247246 3300 33 1.0059692 7.4039814 3400 34 1.0055991 7.3469353 3500 35 1.0067689 7.2161248 3600 36 1.1103667 8.4373236 3700 37 1.0668979 7.1922528 3800 38 0.97902043 5.5426601 3900 39 1.0268733 6.7786635 4000 40 1.0036613 7.8078466 4100 41 1.0714377 7.4129166 4200 42 0.99168608 6.0096099 4300 43 1.084818 7.4932992 4400 44 0.98348896 8.9950057 4500 45 1.045253 6.1309568 4600 46 1.0266723 6.3227645 4700 47 1.0183525 8.1505786 4800 48 1.0527309 8.2824928 4900 49 0.96877903 7.6341751 5000 50 1.0178917 7.5037327 Loop time of 0.320182 on 4 procs for 5000 steps with 200 atoms Performance: 13492326.176 tau/day, 15616.118 timesteps/s 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20185 | 0.21019 | 0.2166 | 1.4 | 65.65 Neigh | 0.017652 | 0.018339 | 0.019085 | 0.5 | 5.73 Comm | 0.076802 | 0.084707 | 0.094197 | 2.6 | 26.46 Output | 0.00057039 | 0.00066408 | 0.00093301 | 0.0 | 0.21 Modify | 0.0025036 | 0.0027709 | 0.0030403 | 0.5 | 0.87 Other | | 0.003508 | | | 1.10 Nlocal: 50 ave 53 max 45 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 288.5 ave 300 max 279 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 418.25 ave 438 max 384 min Histogram: 1 0 0 0 0 1 0 0 0 2 Total # of neighbors = 1673 Ave neighs/atom = 8.365 Neighbor list builds = 500 Dangerous builds = 500 Total wall time: 0:00:00