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 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) = 3.064 | 3.064 | 3.064 Mbytes Step Time Temp Press 0 0 1 8.603339 100 1 1.8691059 8.9058297 200 2 1.4500635 8.7420141 300 3 1.3089453 8.3985981 400 4 1.1647803 8.2948808 500 5 1.1399445 7.7421817 600 6 1.0297918 7.2040397 700 7 1.046713 7.6115758 800 8 0.93523712 7.6885563 900 9 0.94701493 7.9662712 1000 10 0.99302416 7.7606189 1100 11 0.98975674 7.5207427 1200 12 0.98661662 7.3565222 1300 13 1.0289377 7.6110453 1400 14 0.9982501 7.8065701 1500 15 1.0043888 7.3957185 1600 16 1.0175816 7.7885955 1700 17 1.0252117 7.5076258 1800 18 1.0275139 8.1052823 1900 19 1.0021054 7.0385989 2000 20 1.0489009 7.7138149 2100 21 0.91250488 7.3540839 2200 22 0.92470996 7.9600233 2300 23 0.96932725 7.3106045 2400 24 0.93443088 7.4594635 2500 25 0.95596038 7.2544715 2600 26 1.0368594 7.6229263 2700 27 0.94639332 7.4869636 2800 28 0.99917354 7.9806636 2900 29 0.95048071 7.0086404 3000 30 0.95226181 7.7807205 3100 31 0.95864429 7.8059442 3200 32 0.85678761 7.3416027 3300 33 0.95951096 7.3467158 3400 34 0.97665772 8.2900991 3500 35 0.92885927 7.5385993 3600 36 1.0455015 8.0627999 3700 37 0.91911809 8.0371736 3800 38 0.92022241 7.5803999 3900 39 1.0465522 7.6920189 4000 40 0.98568475 7.4529825 4100 41 1.0389372 7.2273346 4200 42 1.0257545 7.6081878 4300 43 1.0937573 8.2158237 4400 44 1.0908817 7.5021567 4500 45 1.0482874 7.5924368 4600 46 1.1468439 8.0285157 4700 47 1.119683 8.3365123 4800 48 1.0963877 7.51772 4900 49 1.0766762 7.3137035 5000 50 1.0359203 7.7354572 Loop time of 0.148597 on 4 procs for 5000 steps with 200 atoms Performance: 29071936.422 tau/day, 33648.075 timesteps/s 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059602 | 0.063397 | 0.068622 | 1.3 | 42.66 Neigh | 0.017747 | 0.018193 | 0.018698 | 0.3 | 12.24 Comm | 0.055145 | 0.061014 | 0.065369 | 1.5 | 41.06 Output | 0.00042708 | 0.00050725 | 0.00071024 | 0.0 | 0.34 Modify | 0.0023494 | 0.002532 | 0.0026434 | 0.2 | 1.70 Other | | 0.002953 | | | 1.99 Nlocal: 50 ave 52 max 48 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 292.75 ave 299 max 287 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 413.5 ave 441 max 399 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 1654 Ave neighs/atom = 8.27 Neighbor list builds = 500 Dangerous builds = 500 Total wall time: 0:00:00