LAMMPS (24 Jun 2010-ICMS) units lj neighbor 2.5 bin neigh_modify every 1 delay 0 check yes page 2000000 atom_style atomic pair_style soft/omp 1.12246 special_bonds lj/coul 1.0 1.0 1.0 read_data data.dpd orthogonal box = (-7.5 -7.5 -11.8519) to (7.5 7.5 11.8519) 2 by 2 by 2 processor grid using 2 OpenMP thread(s) per MPI task 16000 atoms variable prefactor equal 1.0+elapsed*(60.0-1.0)/1000 pair_coeff * * 0.0 1.12246 # start with all velocities = 0 velocity all zero linear timestep 0.02 communicate single vel yes # integration ensemble fix 1 all nve # thermostat fix 2 all temp/rescale 1 0.0 1.0 0.01 1.0 # grow soft interaction potential fix 3 all adapt 1 pair soft/omp a * * prefactor # output thermodynamic data thermo_style custom step temp etotal evdwl v_prefactor thermo 100 run 1000 Memory usage per processor = 10.1075 Mbytes Step Temp TotEng E_vdwl prefacto 0 0 3.4747959 3.4747959 1 100 0.1 14.434393 14.284402 6.9 200 0.20099004 25.850678 25.549212 12.8 300 0.29414627 37.568915 37.127723 18.7 400 0.39347054 49.378554 48.788386 24.6 500 0.49818609 61.226725 60.479493 30.5 600 0.5963335 73.058675 72.16423 36.4 700 0.69634323 84.878259 83.833809 42.3 800 0.79797187 96.74097 95.544087 48.2 900 0.9034181 108.59862 107.24358 54.1 1000 0.9949487 120.50899 119.01666 60 Loop time of 7.04864 on 8 procs / 2 threads for 1000 steps with 16000 atoms Pair time (%) = 4.77934 (67.8052) Neigh time (%) = 0.158472 (2.24827) Comm time (%) = 1.80885 (25.6624) Outpt time (%) = 0.000592411 (0.00840461) Other time (%) = 0.301383 (4.27577) Nlocal: 2000 ave 2017 max 1979 min Histogram: 1 0 0 2 1 1 0 1 0 2 Nghost: 10449.4 ave 10493 max 10412 min Histogram: 1 0 1 2 1 1 0 1 0 1 Neighs: 603404 ave 614286 max 589434 min Histogram: 1 0 1 0 2 0 1 0 1 2 Total # of neighbors = 4827232 Ave neighs/atom = 301.702 Neighbor list builds = 6 Dangerous builds = 0 unfix 1 unfix 2 unfix 3 variable prefactor equal 60.0 reset_timestep 0 #----------------------------------------------------------------------------# #set DPD pair coefficients pair_style dpd/omp 1.0 3.0 34387 pair_coeff 1 1 78.0 4.5 1.0 pair_coeff 1 2 50.0 4.5 1.0 pair_coeff 2 2 78.0 4.5 1.0 fix 3 all nve thermo_style custom step temp etotal evdwl thermo 100 run 2000 Memory usage per processor = 10.412 Mbytes Step Temp TotEng E_vdwl 0 0.9949487 21.212189 19.71986 100 1.2836264 11.766682 9.8413629 200 1.0668713 11.137403 9.5371959 300 1.021086 11.034134 9.5026005 400 1.0108415 10.985254 9.4690867 500 1.0105613 11.0038 9.4880531 600 1.0111341 11.008829 9.4922223 700 1.006067 10.992221 9.4832151 800 1.0063931 11.002978 9.4934824 900 1.0254866 11.056203 9.5180696 1000 1.0089684 10.994389 9.4810313 1100 1.0040986 10.993324 9.4872704 1200 1.017073 11.005574 9.4800601 1300 1.0139723 11.008686 9.4878229 1400 1.006076 11.007757 9.4987376 1500 1.0167027 11.028313 9.5033541 1600 1.0020689 10.98175 9.478741 1700 1.0042823 10.991113 9.4847835 1800 1.0056643 10.994356 9.4859536 1900 0.99808728 10.984567 9.48753 2000 1.0061351 10.991883 9.4827751 Loop time of 19.9483 on 8 procs / 2 threads for 2000 steps with 16000 atoms Pair time (%) = 10.7205 (53.7413) Neigh time (%) = 3.76597 (18.8787) Comm time (%) = 4.99496 (25.0396) Outpt time (%) = 0.00136116 (0.00682346) Other time (%) = 0.465523 (2.33365) Nlocal: 2000 ave 2019 max 1986 min Histogram: 1 1 1 1 1 1 1 0 0 1 Nghost: 9885.25 ave 9902 max 9865 min Histogram: 1 0 1 1 1 1 0 1 0 2 Neighs: 537841 ave 549642 max 528380 min Histogram: 2 1 0 1 0 0 3 0 0 1 Total # of neighbors = 4302729 Ave neighs/atom = 268.921 Neighbor list builds = 110 Dangerous builds = 0