# 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
water_3.inp                                            2    1.0E-14            -0.127773471727E+02
mol.inp                                                2    1.0E-14            -0.713831957463E+02
h2_dbg_0.inp                                           2    1.0E-14            -0.752127006152E-02
h2_dbg_1.inp                                           2    1.0E-14             0.744910443617E-01
h2_dbg_-2_2.inp                                        3    1.0E-14            -316.51427641772011
h2_dbg_-2.inp                                          3    1.0E-14             -14.74473538369448
water_3_fdbg.inp                                       3    1.0E-14            -348.94150458005100
water_3_fdbg_inv.inp                                   3    1.0E-14            -352.12828908277055
water_3_full.inp                                       7    1.0E-14                 -12.8190719912
water_3_full_num.inp                                   7    1.0E-14                 -12.8190719693
#QMMM Walls
water_3_NOwalls.inp                                    2    1.0E-14            -0.127907027267E+02
water_3_walls.inp                                      2    1.0E-14            -0.127764135533E+02
water_3_walls_q.inp                                    2    1.0E-14            -0.127866977452E+02
zwitt.inp                                              2      6e-12            -0.336338875788E+02
#QMMM thermostat regions
mol_CSVR_gen1.inp                                      2    1.0E-14            -0.376904929147E+02
mol_CSVR_gen2.inp                                      2    1.0E-14            -0.376750907406E+02
mol_CSVR_gen3.inp                                      2    1.0E-14            -0.377007451987E+02
#Spherical cutoff
mol_sph_cut.inp                                        2    1.0E-14            -0.707096968263E+02
#EOF
