1# 2d NEMD simulation - client script 2 3variable mode index file 4 5if "${mode} == file" then & 6 "message client md file tmp.couple" & 7elif "${mode} == zmq" & 8 "message client md zmq localhost:5555" & 9elif "${mode} == mpione" & 10 "message client md mpi/one" & 11elif "${mode} == mpitwo" & 12 "message client md mpi/two tmp.couple" 13 14units lj 15atom_style atomic 16dimension 2 17atom_modify sort 0 0.0 map yes 18 19lattice sq2 0.8442 20region box prism 0 10 0 8 -0.5 0.5 0 0 0 21create_box 2 box 22create_atoms 1 box 23mass * 1.0 24 25velocity all create 1.44 87287 loop geom 26 27region slice block 4 6 INF INF INF INF 28set region slice type 2 29 30neighbor 0.3 bin 31neigh_modify delay 0 every 1 check yes 32 33fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 34fix 2 all deform 1 xy erate 0.01 remap v 35 36fix 3 all client/md 37fix_modify 3 energy yes 38 39thermo_style custom step temp epair etotal press xy 40 41thermo 1000 42run 50000 43 44message quit 45