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 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 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 a * * prefactor # output thermodynamic data thermo_style custom step temp etotal evdwl v_prefactor thermo 100 run 1000 Memory usage per processor = 10.1067 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 49.378555 48.788386 24.6 500 0.49817655 61.226728 60.479509 30.5 600 0.59636531 73.058183 72.163691 36.4 700 0.69528684 84.874103 83.831238 42.3 800 0.8 96.757939 95.558014 48.2 900 0.89864796 108.62712 107.27923 54.1 1000 1.0052633 120.56812 119.06032 60 Loop time of 7.47185 on 8 procs for 1000 steps with 16000 atoms Pair time (%) = 6.04027 (80.8403) Neigh time (%) = 0.114697 (1.53506) Comm time (%) = 1.13079 (15.134) Outpt time (%) = 0.000477612 (0.00639215) Other time (%) = 0.185621 (2.48427) Nlocal: 2000 ave 2026 max 1974 min Histogram: 1 1 0 0 2 0 2 1 0 1 Nghost: 10461.9 ave 10491 max 10414 min Histogram: 1 0 0 1 1 0 1 1 1 2 Neighs: 603328 ave 616706 max 588087 min Histogram: 1 0 1 1 1 0 1 2 0 1 Total # of neighbors = 4826627 Ave neighs/atom = 301.664 Neighbor list builds = 6 Dangerous builds = 0 unfix 1 unfix 2 unfix 3 reset_timestep 0 #----------------------------------------------------------------------------# #set DPD pair coefficients pair_style hybrid/overlay soft 1.12246 dpd/tstat 1.0 1.5 3.0 34387 pair_coeff * * soft 1.12246 pair_coeff 2 2 dpd/tstat 0.1 1.0 variable prefactor equal 60.0 fix 3 all nve thermo_style custom step temp etotal evdwl v_prefactor thermo 100 run 2000 Memory usage per processor = 18.38 Mbytes Step Temp TotEng E_vdwl prefacto 0 1.0052633 3.7351415 2.2273408 60 100 0.58129224 3.8148713 2.9429874 60 200 0.61872776 3.8853513 2.9573177 60 300 0.6576211 3.9555117 2.9691418 60 400 0.69793919 4.0285812 2.9817378 60 500 0.73868958 4.1065361 2.998571 60 600 0.78013678 4.185719 3.0155869 60 700 0.8312912 4.267004 3.0201451 60 800 0.87617838 4.3475691 3.0333837 60 900 0.92101367 4.4330237 3.0515896 60 1000 0.97603238 4.5206536 3.0566965 60 1100 1.0246061 4.6114393 3.0746262 60 1200 1.0849997 4.7099305 3.0825327 60 1300 1.1452773 4.8143571 3.0965485 60 1400 1.1970696 4.9142919 3.1187998 60 1500 1.2629948 5.0146537 3.1202798 60 1600 1.3266251 5.1211458 3.1313325 60 1700 1.3927579 5.2351889 3.1461827 60 1800 1.4600919 5.3476292 3.1576283 60 1900 1.5356511 5.4683039 3.1649712 60 2000 1.6059336 5.5924774 3.1837276 60 Loop time of 23.227 on 8 procs for 2000 steps with 16000 atoms Pair time (%) = 16.0653 (69.1666) Neigh time (%) = 3.81237 (16.4135) Comm time (%) = 3.05774 (13.1646) Outpt time (%) = 0.00117755 (0.00506974) Other time (%) = 0.290401 (1.25027) Nlocal: 2000 ave 2030 max 1980 min Histogram: 3 0 0 1 0 2 1 0 0 1 Nghost: 10440.4 ave 10474 max 10399 min Histogram: 2 0 1 0 0 0 1 1 2 1 Neighs: 596544 ave 612246 max 584927 min Histogram: 2 0 1 1 1 1 0 1 0 1 Total # of neighbors = 4772349 Ave neighs/atom = 298.272 Neighbor list builds = 147 Dangerous builds = 0