forked from lijiext/lammps
32 lines
1.2 KiB
Bash
Executable File
32 lines
1.2 KiB
Bash
Executable File
# --- Running LAMMPS ---
|
|
# -- Prerequisites: --
|
|
# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
|
|
# input scripts which link to the input scripts and data files
|
|
# you hopefully have created earlier with moltemplate.sh:
|
|
# system.in.init, system.in.settings, system.data, system.in.sw
|
|
# If not, carry out the instructions in "README_setup.sh".
|
|
#
|
|
# -- Instructions: --
|
|
# If "lmp_linux" is the name of the command you use to invoke lammps,
|
|
# then you would run lammps on these files this way:
|
|
|
|
|
|
lmp_linux -i run.in.npt # minimization and simulation at constant pressure
|
|
lmp_linux -i run.in.nvt # minimization and simulation at constant volume
|
|
|
|
#(Note: The constant volume simulation lacks pressure equilibration. These are
|
|
# completely separate simulations. The results of the constant pressure
|
|
# simulation are ignored when beginning the simulation at constant volume.
|
|
# This can be fixed. Read "run.in.nvt" for equilibration instructions.)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
# If you have compiled the MPI version of lammps, you can run lammps in parallel
|
|
#mpirun -np 4 lmp_linux -i run.in.npt
|
|
#mpirun -np 4 lmp_linux -i run.in.nvt
|
|
# (assuming you have 4 processors available)
|