PLUMED-TESTCENTER

Browse the tests

The codes listed below below were tested on November 01, 2026. PLUMED-TESTCENTER tested whether the current and development versions of the code can be used to complete the tests for each of these codes.

• If the basic tests are passed then the tested code is able to pass positions to PLUMED and to retrieve forces from PLUMED.
• If the virial tests are passed then PLUMED handles the virial correctly and you can thus run NPT simulations using PLUMED and the MD code. This feature is not available in some MD codes.
• If the energy tests are passed the potential energy is correctly passed from the MD code to PLUMED and you can apply forces upon the energy in PLUMED. This feature is also only available in a subset of the supported MD codes.
• If the regression tests are passed then the code also passes the tests written specifically for it, which check further features of its interface with PLUMED (for GROMACS: domain decomposition, multiple time stepping, virtual sites, checkpoints, stop requests, reruns, energy minimization, replica exchange, multiple walkers, …). These tests are only available for some of the codes.

Name of Program	Short description	Compiles	Basic tests	Virial tests	Energy tests	Regression tests
dlpoly	A general purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory
gromacs	A free and open-source software suite for high-performance molecular dynamics and output analysis. Here GROMACS 2026, patched with PLUMED.
gromacs-vanilla	GROMACS 2026 without patches, with the feature-reduced PLUMED interface that GROMACS includes since version 2025.
i-pi	A universal force engine interface that can be used to sample thermodynamic ensembles once it is coupled with a function for calculating the energies and forces
lammps	The Large-scale Atomic/Molecular Massively Parallel Simulator. An MD code that is often used for materials modelling.
quantum_espresso	An integrated suite of Open-Source computer codes for electronic-structure calculatiosn and materials modelling at the nanoscales that uses density-functional theory, plane waves and pseudopotentials.
simplemd	A Lennard Jones molecular dynamics code that is part of PLUMED.

Building PLUMED

When the tests above are run PLUMED is built using the install plumed action.

- name: Install plumed
      uses: Iximiel/install-plumed@v1
      with:
         CC: "ccache mpicc"
         CXX: "ccache mpic++"
         suffix: "$"
         version: "$"
         extra_options: --enable-boost_serialization --enable-fftw --enable-libtorch LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH --disable-basic-warnings