diff --git a/cscs-checks/apps/gromacs/gromacs_check.py b/cscs-checks/apps/gromacs/gromacs_check.py index f198ed269b..ae45a13ee3 100644 --- a/cscs-checks/apps/gromacs/gromacs_check.py +++ b/cscs-checks/apps/gromacs/gromacs_check.py @@ -18,9 +18,9 @@ def __init__(self, name, output_file, **kwargs): self.keep_files = [output_file] energy = sn.extractsingle(r'\s+Potential\s+Kinetic En\.\s+Total Energy' - r'\s+Temperature\s+Pressure \(bar\)\n' + r'\s+Conserved En\.\s+Temperature\n' r'(\s+\S+){2}\s+(?P\S+)(\s+\S+){2}\n' - r'\s+Constr\. rmsd', + r'\s+Pressure \(bar\)\s+Constr\. rmsd', output_file, 'energy', float, item=-1) energy_reference = -3270799.9 energy_diff = sn.abs(energy - energy_reference)