# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
#      1 compares the last total energy in the file
#      for details see cp2k/tools/do_regtest
H2O-NMR-1.inp                                         14    4.0E-03                   0.605916E+02
H2O-NMR-1_rst.inp                                     14    4.0E-03                   0.605916E+02
H2O-NMR-2.inp                                         14    1.0E-03                   0.605387E+02
H2O-NMR-3.inp                                         14    1.0E-03                   0.604205E+02
H2O-NMR-4.inp                                         14    3.0E-02                   0.751661E+02
H2O-NMR-5.inp                                         14    1.0E-03                   0.605387E+02
H2O-NMR-6.inp                                         14    1.0E-03                   0.605387E+02
H2O-NMR-7.inp                                         14    1.0E-02                   0.605916E+02
H2O-NMR-8.inp                                         14    1.0E-03                   0.605387E+02
H2O-NMR-9.inp                                         14    1.0E-03                   0.604205E+02
H2O-NMR-10.inp                                        14    4.0E-03                   0.605916E+02
H2O-NMR-11.inp                                        14    1.0E-03                   0.605387E+02
H2O-NMR-12.inp                                        14    1.0E-03                   0.606583E+02
# linres as post sc
H2O-NMR-1-postene.inp                                 14    4.0E-03                   0.605916E+02
H2O-NMR-1-postgeo.inp                                 14    5.0E-03                   0.641761E+02
#EOF
