tar -zxvf /path/to/package/espresso-X.Y.Z-examples.tar.gzwill unpack several subdirectories into espresso-X.Y.Z/. There are two different types of examples:
Let us first consider the tests. Automated tests for pw.x are in directory tests/. File tests/README contains a list of what is tested. To run tests, follow the directions in the header if file check_pw.x.j, edit variables PARA_PREFIX, PARA_POSTFIX if needed (see below). Same for cp.x, this time in directory cptests/.
Let us now consider examples. A list of examples and of what each example does is contained in examples/README. For details, see the README file in each example's directory. If you find that any relevant feature isn't being tested, please contact us (or even better, write and send us a new example yourself !).
To run the examples, you should follow this procedure:
BIN_DIR: directory where executables resideThe default values of BIN_DIR and PSEUDO_DIR should be fine, unless you have installed things in nonstandard places. TMP_DIR must be a directory where you have read and write access to, with enough available space to host the temporary files produced by the example runs, and possibly offering high I/O performance (i.e., don't use an NFS-mounted directory). NOTA BENE: do not use a directory containing other data, the examples will clean it!
PSEUDO_DIR: directory where pseudopotential files reside
TMP_DIR: directory to be used as temporary storage area
$PARA_PREFIX pw.x $PARA_POSTFIX < file.in > file.outFor example, if the command line is like this (as for an IBM SP):
poe pw.x -procs 4 < file.in > file.outyou should set PARA_PREFIX="poe", PARA_POSTFIX="-procs 4". Furthermore, if your machine does not support interactive use, you must run the commands specified below through the batch queuing system installed on that machine. Ask your system administrator for instructions.
./run_exampleThis will create a subdirectory results, containing the input and output files generated by the calculation. Some examples take only a few seconds to run, while others may require several minutes depending on your system. To run all the examples in one go, execute:
./run_all_examplesfrom the examples directory. On a single-processor machine, this typically takes a few hours. The make_clean script cleans the examples tree, by removing all the results subdirectories. However, if additional subdirectories have been created, they aren't deleted.