1
# --- Running LAMMPS ---
3
# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
4
# input scripts which link to the input scripts and data files
5
# you hopefully have created earlier with moltemplate.sh:
6
# system.in.init, system.in.settings, system.data
7
# If not, carry out the instructions in "README_setup.sh".
10
# If "lmp_linux" is the name of the command you use to invoke lammps,
11
# then you would run lammps on these files this way:
14
lmp_linux -i run.in.nvt # minimization and simulation at constant volume
15
lmp_linux -i run.in.npt # minimization and simulation at constant pressure
16
# (WARNING: The "run.in.npt" example has not been
17
# rigorously tested and may fail.)
21
# If you have compiled the MPI version of lammps, you can run lammps in parallel
22
#mpirun -np 4 lmp_linux -i run.in.npt
23
#mpirun -np 4 lmp_linux -i run.in.nvt
24
# (assuming you have 4 processors available)