# 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
#
# QS MC test for volume moves and the ref_cell on water
MC_QS.inp                                              6    1.0E-14                   -51.34794469
# test restart mechanism
MC_QS_restart.inp                                      6    1.0E-14                   -51.34909000
# binary Ar/water GEMC constant pressure simulation...requires an input
# file for each of the two simulation boxes...constant pressure means each
# box can change volume independently...uses FIST and the biasing potential
# (bias_template.inp, which is also used for canonical_bias.inp)
GEMC_NpT_box1.inp                                      6    1.0E-14                     0.49826574
# same as GEMC_NpT_box1.inp, except performs a canonical Gibbs simulation...
# this means the overall volume of the system is constant, so an attempt
# to make one box smaller makes the other box larger...this is the only
# choice for a one component system with the Gibbs ensemble
GEMC_NVT_box1.inp                                      6    1.0E-14                     0.49803069
# same as GEMC_NVT_box1.inp, except tests molecule swaps between boxes
# instead of volume moves
GEMC_swap_box1.inp                                     6    1.0E-14                     0.55872200
# a simple canonical (constant NVT) simulation on the binary water/argon
# system...uses translations, rotations, and bond length/angle changes,
# but the last one only for water...uses FIST
canonical.inp                                          6    1.0E-14                     0.55333815
# same as canonical.inp, but this uses a biasing potential (found in
# bias_template.inp)...performs a series of moves with the biasing
# potential before correcting with the "real" potential
canonical_bias.inp                                     6    1.0E-14                     0.38566238
# computes the second virial coefficient of SCP/E water at 300.0 K
virial.inp                                            12    1.0E-14                   -.723498E+03
# does a hybrid Monte Carlo simulation on classical argon at 70.0 K
# there are no other types of MC moves in this simulation
hmc.inp                                                6    1.0E-14                    -2.49775342
# Cluster moves
MC_QS_cluster.inp                                      1    1.0E-10           -123.507143733373496
#EOF
