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A good way to become familiar with PSCF is to run a few of example calculation that are provided with the package and examine the associated input and output files. A set of examples containing input files for various types of calculation are provided in the pscfpp/examples directory of the repository.
Each top level subdirectory of the examples/ directory contains examples of calculations performed using one of the three available PSCF programs. For example, the pc/ directory contains examples that use the pscf_pc CPU program for systems with periodic boundary conditiobs. Lower levels in this directory tree organizes examples by the type of calculation (SCFT or PS-FTS) and the type of physical system. For example, the pc/scft/diblock/ subdirectory contains examples of SCFT calculations involving periodic structures of diblock copolymer melts. Lower level subdirectories such as pc/scf/diblock/gyroid each contain input files for one or more example computations for a specific crystal structure. Many directories in this directory tree contain a file named CONTENTS that explains the organization of examples in that directory.
Input files
The input files for each example are in a separate directory, which we will refer to as an example directory. Each example directory contains a set of input files that include at least one parameter file, at least one command file and an input chemical potential file. In the simplest and most common case, there is a single parameter file named "param" and a single command file is named "command". Some example directories that contain input files for two or more closely related examples also contain a file named README or CONTENTS that further explains the contents of the directory.
A typical example directory contains files and subdirectories with the following names:
Here, in/ and out/ are names of subdirectories. The file in/w.bf is the input chemical potential field. The out/ subdirectory is initially empty. The files named "run" and "clean" are unix shell scripts that users may execute to run the simulation and clean up afterwards, respectively.
Running an example
Users may run example simulations either by executing the "run" script that is provided in most example directories, or by invoking the relevant simulation program from the command line. The run script is a bash script that contains a line that gives the required executable command name and arguments, so it is useful for users to examine this script in order to see an example of the relevant command.
To use a "run" script, simply issue the command
from within the directory containing the example and the "run" script file. Note the use of the prefix "./" before the script name, which is used to tell the unix shell to look for the script in the current directory.
To use pscf_pc to run a simple example computation with the above directory structure, one could change directory (cd) to the relevant example directory and then issue a command such as
for a three dimensional periodic structure. This command would send log output to the terminal. The "run" script simply issues this command or something very similar to it for you. To run the calculation in background and redirect the log output to a file out/log, one could instead enter
A command to execute a different PSCF program would have a similar syntax except for the use of a different executable name, such as pscf_1d or pscf_pg.
Cleaning up
After running an example, you may run the command
from within the example directory in order to execute a script that removes any output data files created by the example. Most output files are created in the out/ directory, so this script usually removes all files in this directory.
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