#
# just add file names for which the reference needs to be reset below, with some comment
#
# units for RMIN and RMAX
H2O-2-multi-pw.inp
# bug fix in NVT + fixed atom constraints
nh3-restraint4x6.inp
#  
acn.inp
#  
nh3-meta-1.inp
#  
nh3-meta-2.inp
#  
ethene_colv0.inp
#  
ethene_colv1.inp
#  
ethene_colv1_npt.inp
#  
ethene_colv2.inp
#  
ethene_colv2_npt.inp
#  
H2O-32_SPME_fp.inp
#  
H2O-restraint.inp
#  
ethene-restraint.inp
#  
ethene-restraint2.inp
#  
ethene-no-restraint.inp
#  
ethene-ck-restraint.inp
#  
H2O-restraint_3x3.inp
#  
nh3-restraint4x6.inp
#  
nh3-restraint-fixd.inp
#  
loop.inp
#  
cycbut.inp
#  
H2O-1.inp
#  
H2O-2-mul0.inp
#  
H2O-2-ovwr.inp
#  
H2O-2-multi.inp
#  
H2O-2-multi-pw.inp
#  
acn_respa.inp
# metadynamics decoupled from force calculation.. dependent only on MD
nh3-meta-1.inp
nh3-meta-2.inp
# bug fix when interaction radius is larger than cell size
H2O-1.inp
H2O-2-mul0.inp
H2O-2-multi.inp
H2O-2-multi-pw.inp
H2O-2-ovwr.inp
H2O-32_SPME_fp.inp
# bug fix in writing restart for BFGS
nh3_wat-restraint-fixd-4.inp
# CODATA 2006
acn.inp
acn_respa.inp
cycbut.inp
cyhex.inp
ethene-ck-restraint.inp
ethene_colv0.inp
ethene_colv1_growth.inp
ethene_colv1.inp
ethene_colv1_npt.inp
ethene_colv2.inp
ethene_colv2_npt.inp
ethene-no-restraint.inp
ethene-restraint2.inp
ethene-restraint.inp
gly_amber.inp
H2O-1.inp
h2o2_amber.inp
H2O-2-mul0.inp
H2O-2-multi.inp
H2O-2-multi-pw.inp
H2O-2-ovwr.inp
H2O-32_SPME_fp.inp
H2O-restraint_2.inp
H2O-restraint_2r.inp
H2O-restraint_3x3.inp
H2O-restraint.inp
loop.inp
mol_amber.inp
nh3-meta-1.inp
nh3-meta-2.inp
nh3-restraint4x6.inp
nh3-restraint-fixd.inp
pentadiene.inp
# eps0 
acn.inp
H2O-32_SPME_fp.inp
ethene-restraint.inp
ethene-no-restraint.inp
ethene-ck-restraint.inp
H2O-restraint_3x3.inp
nh3-restraint4x6.inp
loop.inp
pentadiene.inp
cyhex.inp
cycbut.inp
H2O-1.inp
H2O-2-mul0.inp
H2O-2-ovwr.inp
H2O-2-multi.inp
H2O-2-multi-pw.inp
h2o2_amber.inp
gly_amber.inp
mol_amber.inp
acn_respa.inp
H2O-restraint_2.inp
H2O-restraint_2r.inp
# constant rootpi corrected 
H2O-32_SPME_fp.inp
# numerics avg colvar
ethene_colv2.inp
ethene_colv2_npt.inp
ethene-restraint2.inp
ethene-restraint.inp
# numerics
ethene_colv2.inp
ethene_colv2_npt.inp
ethene-restraint2.inp
ethene-restraint.inp
# bug fix
nh3-meta-walks_1.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
# making multiple-walkers regtests stable
nh3-meta-walks_1.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
# numerics
ethene_colv2.inp
ethene_colv2_npt.inp
# corrected build of ppnl lists 
nh3-meta-walks_2r.inp
# numerics after new units converter
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
# numerics after new units converter
nh3-meta-walks_1.inp
# numerical instabilities
nh3-meta-walks_1.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
# yet numerics
nh3-meta-walks_2r.inp
# numerics
cycbut.inp
cyhex.inp
gly_amber.inp
loop.inp
# 
ethene_colv1.inp
# unified cube_center 
nh3-meta-walks_2.inp
# unified cube_center 
nh3-meta-walks_1r.inp
# unified cube_center 
nh3-meta-walks_2r.inp
# numerics
nh3-meta-walks_1.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
# FFTW changes 
nh3-meta-walks_1r.inp
# FFTW changes 
nh3-meta-walks_2r.inp
# FFTW changes 
H2O-meta-combine.inp
# reset for FFT patch 
nh3-meta-walks_1r.inp
# reset for FFT patch 
nh3-meta-walks_2r.inp
# reset for FFT patch 
H2O-meta-combine.inp
#  
nh3-meta-walks_1r.inp
#  
nh3-meta-walks_2r.inp
#  
H2O-meta-combine.inp
# updated all electron integrals 
nh3-meta-walks_2r.inp
# numerics due to better hfx powell fits 
nh3-meta-walks_2r.inp
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
H2O-1.inp
H2O-2-mul0.inp
H2O-2-multi.inp
H2O-2-multi-pw.inp
H2O-2-ovwr.inp
H2O-32_SPME_fp.inp
# FFTW3 now plans to use SSE by default 
nh3-meta-walks_2.inp
# FFTW3 now plans to use SSE by default 
nh3-meta-walks_1r.inp
# FFTW3 now plans to use SSE by default 
nh3-meta-walks_2r.inp
# FFTW3 now plans to use SSE by default 
H2O-meta-combine.inp
# turned on dbcsr_multiply_fm_fm_t
nh3-meta-walks_2r.inp
#
nh3-meta-walks_2r.inp
# adding hills energy to the total energy
nh3-meta-1.inp
nh3-meta-2.inp
nh3-meta-walks_1.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
# 
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
#
nh3-meta-walks_1.inp
nh3-meta-walks_2r.inp
nh3-meta-4.inp
# bug fix
ethene_colv1_growth_lim.inp
#
nh3-meta-walks_1.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
# analytic electrostatic in Fist
acn.inp
acn_respa.inp
cycbut.inp
cyhex.inp
gly_amber.inp
H2O-1.inp
H2O-2-mul0.inp
H2O-2-multi.inp
H2O-2-multi-pw.inp
H2O-2-ovwr.inp
H2O-32_SPME_fp.inp
loop.inp
mol_amber.inp
nh3-meta-1.inp
nh3-meta-2.inp
nh3-meta-walks_1.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2.inp
nh3-meta-walks_2r.inp
nh3_wat-restraint-fixd-3.inp
nh3_wat-restraint-fixd-4.inp
pentadiene.inp
# Update of atomic weights 
acn.inp
ethene_colv0.inp
ethene_colv1.inp
ethene_colv1_npt.inp
ethene_colv2.inp
ethene_colv2_npt.inp
H2O-32_SPME_fp.inp
H2O-restraint.inp
ethene-restraint.inp
ethene-restraint2.inp
ethene-no-restraint.inp
ethene-ck-restraint.inp
H2O-restraint_3x3.inp
nh3-restraint4x6.inp
nh3-restraint-fixd.inp
H2O-1.inp
H2O-2-mul0.inp
H2O-2-ovwr.inp
H2O-2-multi.inp
H2O-2-multi-pw.inp
acn_respa.inp
ethene_colv1_growth.inp
ethene_colv1_growth_lim.inp
H2O-restraint_2.inp
H2O-restraint_2r.inp
H2O-meta-combine.inp
# direct regtest of differences between numerical and analytical stress tensor 
nh3-meta-walks_2r.inp
# Numerical noise due to fixing of two single-precision constants 
acn.inp
H2O-32_SPME_fp.inp
loop.inp
cyhex.inp
gly_amber.inp
acn_respa.inp
nh3-meta-walks_1.inp
nh3-meta-walks_2.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2r.inp
#  
nh3-meta-walks_2r.inp
# Numerical changes due to new implementation of 14 electrostatics
acn.inp
gly_amber.inp
h2o2_amber.inp
mol_amber.inp
ethene_colv1_npt.inp
ethene_colv2_npt.inp
# Atomic energy and stress properties 
nh3-meta-walks_2.inp
# Atomic energy and stress properties 
nh3-meta-walks_1r.inp
# Atomic energy and stress properties 
nh3-meta-walks_2r.inp
# Atomic energy and stress properties 
H2O-meta-combine.inp
# improved BFGS and CELL_OPT, new defaults
nh3-restraint-fixd-2.inp
# improved BFGS and CELL_OPT, new defaults
nh3_wat-restraint-fixd-3.inp
# improved BFGS and CELL_OPT, new defaults
nh3_wat-restraint-fixd-4.inp
# improved BFGS and CELL_OPT, new defaults
nh3_bfgs.inp
# improved BFGS and CELL_OPT, new defaults
nh3_bfgs_r.inp
# Improve numerical stability
nh3-meta-walks_1.inp
nh3-meta-walks_2.inp
nh3-meta-walks_1r.inp
nh3-meta-walks_2r.inp
# Numerics 
ethene_colv2_npt.inp
# stabilize BFGS with model Hessian 
nh3-restraint-fixd-2.inp
# stabilize BFGS with model Hessian 
nh3_wat-restraint-fixd-3.inp
# stabilize BFGS with model Hessian 
nh3_wat-restraint-fixd-4.inp
# stabilize BFGS with model Hessian 
nh3_bfgs.inp
# stabilize BFGS with model Hessian 
nh3_bfgs_r.inp
# more numerics
nh3-meta-walks_2r.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
nh3-restraint-fixd-2.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
nh3_wat-restraint-fixd-3.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
nh3_wat-restraint-fixd-4.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
nh3_bfgs.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
nh3_bfgs_r.inp
#improvement of bfgs and curvy steps
nh3_wat-restraint-fixd-3.inp
#restore EPCC's cuda regtest
H2O-meta-combine.inp
#reduce number of MD steps
H2O-meta-combine.inp
