nwARGOS tutorial
Performing a simulation with nwARGOS requires a minimum of the following
four files. Following the conventions of the
file structure, these are
- project.top, describing the topology
of the molecular system,
- project_id.rst, constaining the (re-)start
information,
- project_id.inp, providing input details of
the simulation to nwARGOS, and
- project_id, providing task and memory
information to NWChem.
Setting up a calculation is done in the following order
- Create segment file project.sgm, using program
nwSGM, if needed
- Create the topology file project.top, using program
nwTOP
- Generate the restart file project_id.rst, using program
nwRST
- Provide in the input file project_id.inp a stream of
keywords defining the simulation details
- Provide in the NWChem input file project_id
the task and memory information
The actual simulation is carried out with
nwchem project_id
NWChem will read the file project_id, allocate the specified memory and
give control to the nwARGOS module. nwARGOS will strip the project_id
from the command line, and generate all needed filenames, such as project.top,
project_id.rst, and project_id.inp from it.