# 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    1.0E-14            -27.995411661351529
C4H10-qmmm-gauss-1.inp                                 1    1.0E-14             -27.99615935895865
C4H10-qmmm-gauss-2.inp                                 7    1.0E-14            -14.564420375899999
C4H10-qmmm-gauss-3.inp                                 1      6e-14            -16.286464662188639
C4H10-qmmm-gauss-4.inp                                 1      3e-14            -14.206400996299481
C4H10-qmmm-gauss-5.inp            1     4e-14              -14.2064009962995
C4H10-qmmm-gauss-6.inp                                 1      1E-13             -14.20640099629961
C4H10-qmmm-gauss-7.inp                                 1      1E-13             -14.93841856898772
C4H10-qmmm-gauss-9.inp                                 7    1.0E-14                 -14.5593809075
C4H10-qmmm-gauss-10.inp                                7    1.0E-14            -58.781943551200001
C4H10-qmmm-gauss-11.inp                                7    1.0E-14            -69.418645194099994
C11H24-qmmm-gauss-0.inp                                7    1.0E-14            -27.430559483700002
sio2-qmmm-gauss-1.inp                                  1      7e-14            -487.25602647620707
sio2-qmmm-gauss-2.inp                                  1      2e-14             -487.3189844762976
sio2-qmmm-gauss-3.inp                                  1      3e-14            -488.02714101493734
constr.inp                                             7      7e-12            -28.231415141199999
# different parallel scheme
C4H10-qmmm-gauss-12.inp                                1      1E-13              -14.2064009962996
# hbonds selective constraints on QM and MM subsystems
constr_hb_mm.inp                                       1      7e-14            -30.728315242426049
constr_hb_qm.inp                                       1      8e-14             -30.55019251857215
#constraints
water_3_dist.inp                                       2    1.0E-14            -0.171314409831E+02
#EOF
