# 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
#      6 looks for the final energy of the MC simulation
#      for details see cp2k/tools/do_regtest
#
# The whole TMC method could only run in parallel (serial should finalize well, but do nothing)
#
# testing global tree creation using single exact potential, the deterministic random number generator
#   with the standard move types, check if at the end the same configuration is created (energy)
# testing the deterministic random Number generator and the walltime program stop
TMC_walltime.inp                                      39    1.0E-14            0.71136711932820296
# testing the standard atom/molecule moves and the proton reordering as well as the two potential checks
# first standard moves with different molecule sizes
TMC_1pot_H2ONH4.inp                                    1    1.0E-14              0.203287689240221
#  compare the energy of last accepted configuration
TMC_prot_reorder.inp                                   1    1.0E-14             4.7761910846989544
# testing the atom swap move
TMC_atom_swap_test.inp                                 1    1.0E-14            0.84895905876093891
# testing the Parallel Tempering with several temperatures and swap move
# also the reference for the restart test
TMC_PT.inp                                             1    1.0E-14            0.55029051152245501
# testing the NPT routines (volume move and volume acceptance check with 1 potential
TMC_NPT.inp                                            1      9e-14             4.4183527090890706
# testing the NPT routines (volume move and volume acceptance check with 2 potential
TMC_NPT_2pot.inp                                       1    1.0E-14             4.7682876287348002
# test the move handling (sorting to NMC moves...)
TMC_NPT_2pot_2.inp                                     1    1.0E-14             4.7658426157334555
# testing the NPT with NMC AND Parallel Tempering
TMC_NPT_2pot_PT.inp                                    1    1.0E-14             4.7855708318741712
# testing the sub box creation and element selection
TMC_sub_box.inp                                        0
# testing the restarting
TMC_test_restart_0.inp                                 1    1.0E-14            0.56475525941138938
TMC_test_restart_1.inp                                 1    1.0E-14            0.55218050338752289
#EOF
