lammps

This module tests the binary 'lmp' in available modules containing substring 'LAMMPS'. The tests come from the lammps github repository (https://github.com/lammps/lammps/)

EESSI_LAMMPS_base

Bases: RunOnlyRegressionTest

assert_lammps_openmp_treads()

Assert that OpenMP thread(s) per MPI task is set

assert_lammps_processor_grid()

Assert that the processor grid is set correctly

assert_run()

Assert that the test calulated the right number of neighbours

set_compute_unit()

Set the compute unit to which tasks will be assigned

EESSI_LAMMPS_lj

Bases: EESSI_LAMMPS_base, EESSI_Mixin

assert_energy()

Asert that the calculated energy at timestep 100 is with the margin of error

assert_sanity()

Check all sanity criteria

check_number_neighbors()

Assert that the test calulated the right number of neighbours

set_executable_opts()

Set executable opts based on device_type parameter

EESSI_LAMMPS_rhodo

Bases: EESSI_LAMMPS_base, EESSI_Mixin

assert_energy()

Asert that the calculated energy at timestep 100 is with the margin of error

assert_sanity()

Check all sanity criteria

check_number_neighbors()

Assert that the test calulated the right number of neighbours

set_executable_opts()

Set executable opts based on device_type parameter