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 7.69998 on 8 procs for 1000 steps with 16000 atoms Pair time (%) = 6.05866 (78.6841) Neigh time (%) = 0.114759 (1.49038) Comm time (%) = 1.3441 (17.4559) Outpt time (%) = 0.000477761 (0.00620471) Other time (%) = 0.181988 (2.36349) 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 variable prefactor equal 60.0 reset_timestep 0 #----------------------------------------------------------------------------# #set DPD pair coefficients pair_style dpd 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 = 10.4118 Mbytes Step Temp TotEng E_vdwl 0 1.0052633 21.23488 19.72708 100 1.2838453 11.784165 9.8585172 200 1.0495729 11.120264 9.5460035 300 1.0269625 11.048353 9.5080053 400 1.0199326 11.017177 9.4873735 500 1.0172129 11.003086 9.4773623 600 1.0014059 10.990828 9.4888134 700 1.0246795 11.022727 9.4858038 800 1.0135906 11.022056 9.5017653 900 1.003915 10.982569 9.4767904 1000 1.0259849 11.018178 9.4792972 1100 1.0019143 10.999547 9.4967696 1200 1.0066451 10.998946 9.4890724 1300 1.0037336 11.009344 9.5038373 1400 1.0156764 11.004724 9.4813047 1500 1.0135834 11.020845 9.5005646 1600 1.0045133 10.999041 9.4923655 1700 1.014057 10.993478 9.4724877 1800 1.0130743 11.012327 9.4928105 1900 1.0149027 10.997648 9.4753893 2000 1.0065239 10.996475 9.4867831 Loop time of 16.1526 on 8 procs for 2000 steps with 16000 atoms Pair time (%) = 10.6561 (65.9713) Neigh time (%) = 2.5329 (15.681) Comm time (%) = 2.70558 (16.7501) Outpt time (%) = 0.00102469 (0.00634381) Other time (%) = 0.25703 (1.59125) Nlocal: 2000 ave 2020 max 1987 min Histogram: 2 1 1 1 1 0 0 0 1 1 Nghost: 9897.5 ave 9936 max 9876 min Histogram: 1 2 2 1 0 0 0 1 0 1 Neighs: 537706 ave 552356 max 527347 min Histogram: 2 2 0 1 0 0 1 0 0 2 Total # of neighbors = 4301648 Ave neighs/atom = 268.853 Neighbor list builds = 112 Dangerous builds = 0