forked from lijiext/lammps
45 lines
1.4 KiB
Groff
45 lines
1.4 KiB
Groff
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LAMMPS (22 Aug 2018)
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# 3d Lennard-Jones melt - server script
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variable mode index file
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if "${mode} == file" then "message server md file tmp.couple" elif "${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"
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message server md file tmp.couple
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units lj
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atom_style atomic
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atom_modify map yes
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 1 0 1 0 1
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create_box 1 box
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Created orthogonal box = (0 0 0) to (1.6796 1.6796 1.6796)
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1 by 2 by 2 MPI processor grid
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mass * 1.0 # masses not used by server
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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server md
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1 by 2 by 2 MPI processor grid
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Server MD calls = 51
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Server MD reneighborings 5
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Total wall time: 0:00:05
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