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# --- Running LAMMPS ---
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# -------- REQUIREMENTS: ---------
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# 1) This example requires building LAMMPS with the "USER-MISC" package.
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# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
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# To do this, type "make yes-user-misc" before compiling LAMMPS.
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# http://lammps.sandia.gov/doc/Section_start.html#start_3
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# -------- PREREQUISITES: --------
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# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
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# input scripts which link to the input scripts and data files
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# you hopefully have created earlier with moltemplate.sh:
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# system.in.init, system.in.settings, system.data
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# If not, carry out the instructions in "README_setup.sh".
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# If "lmp_linux" is the name of the command you use to invoke lammps,
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# then you would run lammps on these files this way:
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lmp_linux -i run.in.npt # minimization and simulation at constant pressure
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lmp_linux -i run.in.nvt # minimization and simulation at constant volume
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#(Note: The constant volume simulation lacks pressure equilibration. These are
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# completely separate simulations. The results of the constant pressure
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# simulation might be ignored when beginning the simulation at constant
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# volume. (This is because restart files in LAMMPS don't always work,
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# and I was spending a lot of time trying to convince people it was a
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# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
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# Read the "run.in.nvt" file to find out how to use the "read_restart"
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# command to load the results of the pressure-equilibration simulation,
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# before beginning a constant-volume run.
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# If you have compiled the MPI version of lammps, you can run lammps in parallel
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#mpirun -np 4 lmp_linux -i run.in.npt
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#mpirun -np 4 lmp_linux -i run.in.nvt
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# (assuming you have 4 processors available)