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 1 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 = 10.1074 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 0.49799193 61.226917 60.479976 30.5 600 0.59527044 73.049028 72.156179 36.4 700 0.69279953 84.892076 83.852942 42.3 800 0.79373222 96.762983 95.572459 48.2 900 0.89806604 108.66527 107.31825 54.1 1000 1.0009007 120.59602 119.09476 60 Loop time of 7.0399 on 8 procs / 1 threads for 1000 steps with 16000 atoms Pair time (%) = 5.40172 (76.7301) Neigh time (%) = 0.176099 (2.50144) Comm time (%) = 1.27777 (18.1504) Outpt time (%) = 0.000469029 (0.00666244) Other time (%) = 0.183845 (2.61147) Nlocal: 2000 ave 2023 max 1985 min Histogram: 1 1 1 1 2 1 0 0 0 1 Nghost: 10448.1 ave 10474 max 10405 min Histogram: 1 0 0 1 0 1 1 2 0 2 Neighs: 603387 ave 615777 max 592726 min Histogram: 2 1 0 1 1 0 0 0 2 1 Total # of neighbors = 4827095 Ave neighs/atom = 301.693 Neighbor list builds = 9 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 = 10.4119 Mbytes Step Temp TotEng E_vdwl 0 1.0009007 21.183553 19.682296 100 1.2677264 11.748733 9.8472619 200 1.0380907 11.09778 9.5407417 300 1.0116862 11.014118 9.4966835 400 1.0034267 10.992548 9.4875019 500 1.0264539 11.026469 9.4868843 600 1.0088563 11.00319 9.4900005 700 1.0205558 11.04049 9.5097516 800 1.0119593 11.006913 9.4890693 900 1.001663 10.994889 9.4924886 1000 1.0132597 11.00485 9.4850553 1100 1.0083477 10.995671 9.4832437 1200 1.009426 11.005076 9.4910314 1300 1.0207462 11.013362 9.4823386 1400 1.0091144 10.99952 9.4859429 1500 1.0077436 10.998768 9.4872473 1600 0.99439454 10.978835 9.487336 1700 1.0066221 11.004553 9.4947138 1800 1.0106932 11.010639 9.4946935 1900 1.009995 11.007309 9.4924112 2000 1.0088878 10.999458 9.4862205 Loop time of 16.0294 on 8 procs / 1 threads for 2000 steps with 16000 atoms Pair time (%) = 10.5902 (66.0675) Neigh time (%) = 2.54414 (15.8717) Comm time (%) = 2.63236 (16.4221) Outpt time (%) = 0.00102207 (0.00637623) Other time (%) = 0.261646 (1.63229) Nlocal: 2000 ave 2008 max 1986 min Histogram: 1 0 0 0 0 2 3 0 0 2 Nghost: 9888 ave 9899 max 9876 min Histogram: 1 0 0 1 2 1 1 0 1 1 Neighs: 537731 ave 547969 max 528537 min Histogram: 2 1 0 1 1 0 0 0 2 1 Total # of neighbors = 4301848 Ave neighs/atom = 268.865 Neighbor list builds = 111 Dangerous builds = 0