# 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
C4H10-qmmm-gauss-1.inp 1
C4H10-qmmm-gauss-2.inp 7
C4H10-qmmm-gauss-3.inp            1     6e-14
C4H10-qmmm-gauss-4.inp            1     3e-14
C4H10-qmmm-gauss-5.inp            1     2e-14
C4H10-qmmm-gauss-6.inp 1 1E-13
C4H10-qmmm-gauss-7.inp 1 1E-13
C4H10-qmmm-gauss-9.inp 7
C4H10-qmmm-gauss-10.inp 7
C4H10-qmmm-gauss-11.inp 7
C11H24-qmmm-gauss-0.inp 7
sio2-qmmm-gauss-1.inp             1     7e-14
sio2-qmmm-gauss-2.inp             1     2e-14
sio2-qmmm-gauss-3.inp             1     3e-14
constr.inp                        7     7e-12
# different parallel scheme
C4H10-qmmm-gauss-12.inp 1 1E-13
# hbonds selective constraints on QM and MM subsystems
constr_hb_mm.inp                  1     7e-14
constr_hb_qm.inp                  1     8e-14
#constraints
water_3_dist.inp               2
