29 lines
964 B
Bash
Executable File
29 lines
964 B
Bash
Executable File
# --- Running LAMMPS ---
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# -- Prerequisites: --
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# The "run.in.nvt" file is a LAMMPS input script containing
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# references 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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#
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# -- Instructions: --
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# If "lmp_mpi" 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_mpi -i run.in.nvt # Run a simulation at constant volume
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#or
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lmp_mpi -i run.in.npt # Run a simulation at constant pressure
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# (Note: Constant pressure conditions have not been
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# well tested. The "run.in.npt" script may fail.)
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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_mpi -i run.in.nvt
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#or
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#mpirun -np 4 lmp_mpi -i run.in.npt
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# (assuming you have 4 processors available)
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