# 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"                             = [{matcher="M006", tol=1.0E-14, ref=-51.34794469}]

# test restart mechanism
"MC_QS_restart.inp"                     = [{matcher="M006", tol=1.0E-14, ref=-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"                     = [{matcher="M006", tol=1.0E-14, ref=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"                     = [{matcher="M006", tol=1.0E-14, ref=0.49803069}]

# same as GEMC_NVT_box1.inp, except tests molecule swaps between boxes
# instead of volume moves
"GEMC_swap_box1.inp"                    = [{matcher="M006", tol=1.0E-14, ref=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"                         = [{matcher="M006", tol=1.0E-14, ref=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"                    = [{matcher="M006", tol=1.0E-14, ref=0.38566238}]

# computes the second virial coefficient of SCP/E water at 300.0 K
"virial.inp"                            = [{matcher="M012", tol=1.0E-14, ref=-0.723498E+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"                               = [{matcher="M006", tol=1.0E-14, ref=-2.49775342}]

# Cluster moves
"MC_QS_cluster.inp"                     = [{matcher="E_total", tol=1.0E-10, ref=-123.507143733373496}]

#EOF
