LAMMPS (10 Nov 2005) # Template input script to link monomers together # # Fundamental setting units lj boundary s s s atom_style angle # read data: which is generated from last run ( and will be rewritten every time ) read_data ./data.100 2 = max bonds/atom 1 = max angles/atom 2 by 2 by 1 processor grid 100 atoms 100 velocities 110 bonds 98 angles 3 = max # of 1-2 neighbors 5 = max # of 1-3 neighbors 13 = max # of 1-4 neighbors 13 = max # of special neighbors # reset to time stamp from last run reset_timestep 497500 # pair and bond information pair_style lj/cut 2.5 pair_coeff * * 1 1 2.5 bond_style harmonic bond_coeff 1 1000 1 bond_coeff 2 1000 1 angle_style harmonic angle_coeff 1 10.0 180 # set restart for next run fix 1 all nvt 2 2 100 drag 1.5 timestep 0.0025 thermo 1250 dump 1 all atom 50 cross_100_25_.tmp.dump dump_modify 1 scale no run 500 Memory usage per processor = 1.98551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 497500 3.1367485 -0.59712447 19.220673 23.28162 0.44009673 419.69946 498000 7.3673258 -0.32649873 12.689471 23.303451 0.07114957 639.46558 Loop time of 432.462 on 4 procs for 500 steps with 100 atoms Pair time (%) = 0.010393 (0.00240321) Bond time (%) = 0.0176729 (0.00408658) Neigh time (%) = 0.00496581 (0.00114827) Comm time (%) = 276.876 (64.0231) Outpt time (%) = 8.13257 (1.88053) Other time (%) = 147.421 (34.0887) Nlocal: 25 ave 34 max 17 min Histogram: 1 1 0 0 0 0 0 1 0 1 Nghost: 53.5 ave 61 max 47 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 112 ave 194 max 74 min Histogram: 2 0 1 0 0 0 0 0 0 1 Total # of neighbors = 448 Ave neighs/atom = 4.48 Ave special neighs/atom = 8.52 Neighbor list builds = 47 Dangerous builds = 38