# 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
# QM/MM links
C4H10-qmmm-gauss-0.inp                                 1      5e-14            -27.99541166137045
C4H10-qmmm-gauss-1.inp                                 1      5e-14            -27.99615935897715
C4H10-qmmm-gauss-2.inp                                 7    1.0E-14            -14.5644203760
C4H10-qmmm-gauss-3.inp                                 1      2e-13            -16.28646466174783
C4H10-qmmm-gauss-4.inp                                 1      2e-13            -14.20640099562936
C4H10-qmmm-gauss-5.inp                                 1      2e-13            -14.20640099562948
C4H10-qmmm-gauss-6.inp                                 1      2E-13            -14.20640099562919
C4H10-qmmm-gauss-7.inp                                 1      2e-13            -14.93841856836989
C4H10-qmmm-gauss-9.inp                                 7    1.0E-14            -14.5593809076
C4H10-qmmm-gauss-10.inp                                7      2e-12            -58.7819435511
C4H10-qmmm-gauss-11.inp                                7    1.0E-14            -69.4186451942
C11H24-qmmm-gauss-0.inp                                7    1.0E-14            -27.4305594836
sio2-qmmm-gauss-1.inp                                  1      2e-13           -487.25602648630161
sio2-qmmm-gauss-2.inp                                  1      3e-13           -487.31898448582240
sio2-qmmm-gauss-3.inp                                  1      2e-13           -488.02714102063817
constr.inp                                             7      7e-12            -28.231415141199999
# different parallel scheme
C4H10-qmmm-gauss-12.inp                                1      2E-13            -14.20640099562919
# hbonds selective constraints on QM and MM subsystems
constr_hb_mm.inp                                       1      2e-13            -30.72831524249530
constr_hb_qm.inp                                       1      2e-13            -30.55019251858206
#constraints
water_3_dist.inp                                       2    1.0E-14             -0.171314409828E+02
#EOF
