1LAMMPS (11 May 2018) 2# simple water model with LATTE 3 4units metal 5atom_style full 6atom_modify sort 0 0.0 # turn off sorting of the coordinates 7 8read_data data.water 9 orthogonal box = (0 0 0) to (6.267 6.267 6.267) 10 1 by 1 by 1 MPI processor grid 11 reading atoms ... 12 24 atoms 13 0 = max # of 1-2 neighbors 14 0 = max # of 1-3 neighbors 15 0 = max # of 1-4 neighbors 16 1 = max # of special neighbors 17 18# replicate system if requested 19 20variable x index 1 21variable y index 1 22variable z index 1 23 24variable nrep equal v_x*v_y*v_z 25if "${nrep} > 1" then "replicate $x $y $z" 26 27# initialize system 28 29velocity all create 0.0 87287 loop geom 30 31pair_style zero 1.0 32pair_coeff * * 33 34neighbor 1.0 bin 35neigh_modify every 1 delay 0 check yes 36 37timestep 0.00025 38 39fix 1 all nve 40 41fix 2 all latte NULL 42fix_modify 2 energy yes 43 44thermo_style custom step temp pe etotal press 45 46# dynamics 47 48thermo 10 49run 100 50Neighbor list info ... 51 update every 1 steps, delay 0 steps, check yes 52 max neighbors/atom: 2000, page size: 100000 53 master list distance cutoff = 2 54 ghost atom cutoff = 2 55 binsize = 1, bins = 7 7 7 56 1 neighbor lists, perpetual/occasional/extra = 1 0 0 57 (1) pair zero, perpetual 58 attributes: half, newton on 59 pair build: half/bin/newton 60 stencil: half/bin/3d/newton 61 bin: standard 62Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes 63Step Temp PotEng TotEng Press 64 0 0 -104.95594 -104.95594 48236.006 65 10 336.5303 -105.96026 -104.95976 97997.303 66 20 529.06385 -106.53021 -104.95731 131520.49 67 30 753.62616 -107.1995 -104.95898 49297.371 68 40 716.6565 -107.08802 -104.95741 28307.272 69 50 824.04417 -107.40822 -104.95835 102167.48 70 60 933.56056 -107.73478 -104.95932 92508.792 71 70 851.18518 -107.48766 -104.95711 13993.28 72 80 999.80265 -107.93146 -104.95906 36700.417 73 90 998.77707 -107.92569 -104.95634 107233.7 74 100 1281.4446 -108.76961 -104.95989 49703.193 75Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms 76 77Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s 786459.7% CPU use with 1 MPI tasks x no OpenMP threads 79 80MPI task timing breakdown: 81Section | min time | avg time | max time |%varavg| %total 82--------------------------------------------------------------- 83Pair | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 84Bond | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 85Neigh | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 86Comm | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 87Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 88Modify | 10.637 | 10.637 | 10.637 | 0.0 | 99.99 89Other | | 0.00052 | | | 0.00 90 91Nlocal: 24 ave 24 max 24 min 92Histogram: 1 0 0 0 0 0 0 0 0 0 93Nghost: 77 ave 77 max 77 min 94Histogram: 1 0 0 0 0 0 0 0 0 0 95Neighs: 31 ave 31 max 31 min 96Histogram: 1 0 0 0 0 0 0 0 0 0 97 98Total # of neighbors = 31 99Ave neighs/atom = 1.29167 100Ave special neighs/atom = 0 101Neighbor list builds = 2 102Dangerous builds = 0 103Total wall time: 0:00:10 104