Quick Start

This page shows the shortest path from a source checkout to a local PQ run. For full build details see Installation; for input syntax see The Input File.

Build PQ

From the repository root, configure and build a release binary:

$ mkdir -p build
$ cd build
$ cmake .. -DCMAKE_BUILD_TYPE=Release
$ make -j <number_of_processors>

The executable is written to build/apps/PQ.

Run an Example

The examples/h2o_mm example is a self-contained molecular mechanics run. It uses only files stored in the example directory.

$ cd ../examples/h2o_mm
$ ../../build/apps/PQ run-01.in

The input file sets file_prefix = h2o-md-01. Output files therefore start with h2o-md-01 and use the extensions described in Output Files.

For a short smoke test, copy the example directory first and reduce nstep in run-01.in before running it.

Inspect the Input

A PQ run is controlled by one input file. The water example uses:

jobtype = mm-md for a molecular-mechanics MD simulation

start_file = input_h2o.rst for the initial structure

default moldescriptor_file and guff_file setup files

file_prefix = h2o-md-01 for generated output names

Additional setup files and output formats are documented in the Reference Manual.

Next Steps

Use Examples to choose a closer starting point for QM, MACE, ASE-DFTB+, ASE-xTB or RPMD calculations. If the run stops during setup, check Troubleshooting first; most setup failures are missing files, conflicting output files or optional build dependencies.