1LAMMPS (22 Aug 2018) 2# 3d Lennard-Jones melt - server script 3 4variable mode index file 5 6if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple" 7message server md file tmp.couple 8 9units lj 10atom_style atomic 11atom_modify map yes 12 13lattice fcc 0.8442 14Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 15region box block 0 1 0 1 0 1 16create_box 1 box 17Created orthogonal box = (0 0 0) to (1.6796 1.6796 1.6796) 18 1 by 1 by 1 MPI processor grid 19mass * 1.0 # masses not used by server 20 21pair_style lj/cut 2.5 22pair_coeff 1 1 1.0 1.0 2.5 23 24neighbor 0.3 bin 25neigh_modify delay 0 every 1 check yes 26 27server md 28 1 by 1 by 1 MPI processor grid 29WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) 30Neighbor list info ... 31 update every 1 steps, delay 0 steps, check yes 32 max neighbors/atom: 2000, page size: 100000 33 master list distance cutoff = 2.8 34 ghost atom cutoff = 2.8 35 binsize = 1.4, bins = 6 6 6 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 37 (1) pair lj/cut, perpetual 38 attributes: half, newton on 39 pair build: half/bin/atomonly/newton 40 stencil: half/bin/3d/newton 41 bin: standard 42Server MD calls = 51 43Server MD reneighborings 5 44Total wall time: 0:00:05 45