#
# just add file names for which the reference needs to be reset below, with some comment
# RATTLE_ROLL reprogrammed to be correct in parallel
argon_nph_plastic.inp
# after new input update, numerics
water_1_res_3.inp
# after new input update, numerics, apparently still being the case
water_1_res_3.inp
# reset after new restart
H2O-32_NPT_res_2.inp
H2O-32_NPT_res_3.inp
H2O-32_NPT_res_4.inp
H2O-32_SPME_res_1.inp
H2O-32_SPME_res_2.inp
H2O-32_SPME_res_3.inp
H2O-32_SPME_res_4.inp
water_1_res_1.inp
water_1_res_2.inp
water_1_res_3.inp
# reset after using a list-directed IO
water_1_res_1.inp
water_1_res_2.inp
water_1_res_3.inp
H2O-32_SPME_res_2.inp
H2O-32_SPME_res_3.inp
H2O-32_SPME_res_4.inp
H2O-32_NPT_res_2.inp
H2O-32_NPT_res_3.inp
H2O-32_NPT_res_4.inp$
# speedup test
h2po4.inp
# removal of the NR random number generator (ran2,gasdev)
acn.inp
al2o3.inp
argon.inp
argon_nph_plastic.inp
argon_npt.inp
butane.inp
cu_eam_1.inp
cu_eam_2.inp
deca_ala2.inp
deca_ala2_xyz.inp
deca_ala2_xyz_pdb.inp
deca_ala3.inp
deca_ala.inp
ethene.inp
H2O-32_ewald.inp
H2O-32_NPT.inp
H2O-32_NPT_res_1.inp
H2O-32_NPT_res_2.inp
H2O-32_NPT_res_3.inp
H2O-32_NPT_res_4.inp
H2O-32_PME.inp
H2O-32_SPME.inp
H2O-32_SPME_res_1.inp
H2O-32_SPME_res_2.inp
H2O-32_SPME_res_3.inp
H2O-32_SPME_res_4.inp
h2po4.inp
NaCl-H2O.inp
NaCl.inp
nh3_4x6.inp
nh3_4x6_npt.inp
nh3_dist.inp
nh3_dist_npt.inp
nh3-meta-1.inp
nh3-meta-2.inp
pot_bend.inp
pot_bond.inp
pot_onfo_elec.inp
pot_onfo.inp
pot_tor.inp
pot_ub.inp
Si_1000.inp
silicon_cluster_2.inp
silicon_cluster.inp
water_1.inp
water_1_res_1.inp
water_1_res_2.inp
water_1_res_3.inp
water_2.inp
water32_hbonds_2.inp
water_3_dist.inp
water_3_g3x3.inp
water_3.inp
water_hbonds_dist.inp
water_IPBV_flex.inp
water_IPBV.inp
silicon_cluster_3.inp
silicon_cluster_4.inp
silicon_cluster_5.inp
# small consistency fix in IPBV locut
water_IPBV_flex.inp
water_IPBV.inp
#  
water_3_g3x3.inp
#resetting after new collective constraint scheme
water_3_dist.inp
water32_hbonds_2.inp
water_hbonds_dist.inp
nh3_dist.inp
nh3_dist_npt.inp
# after rewriting the setup for constraint
water32_hbonds_2.inp
water_hbonds_dist.inp
# reset due a buf fix in constraint for DOF
ethene_colv0.inp
ethene_colv1.inp
ethene_colv1_npt.inp
ethene_colv2.inp
ethene_colv2_npt.inp
# no need to scale coordinates in the geometry optimizer
silicon_cluster_6.inp
# New spline implementation
acn.inp
al2o3.inp
argon.inp
argon_nph_plastic.inp
argon_npt.inp
butane.inp
cu_eam_1.inp
cu_eam_2.inp
deca_ala2.inp
deca_ala2_xyz.inp
deca_ala2_xyz_pdb.inp
deca_ala3.inp
deca_ala.inp
ethene_colv0.inp
ethene_colv1.inp
ethene_colv1_npt.inp
ethene_colv2.inp
ethene_colv2_npt.inp
ethene.inp
H2O-32_ewald.inp
H2O-32_NPT.inp
H2O-32_NPT_res_1.inp
H2O-32_NPT_res_2.inp
H2O-32_NPT_res_3.inp
H2O-32_NPT_res_4.inp
H2O-32_PME.inp
H2O-32_SPME_fp.inp
H2O-32_SPME.inp
H2O-32_SPME_res_1.inp
H2O-32_SPME_res_2.inp
H2O-32_SPME_res_3.inp
H2O-32_SPME_res_4.inp
h2po4.inp
NaCl-H2O.inp
NaCl.inp
nh3_4x6.inp
nh3_4x6_npt.inp
nh3_dist.inp
nh3_dist_npt.inp
pot_input.inp
pot_onfo_elec.inp
pot_onfo.inp
silicon_cluster_2.inp
silicon_cluster_6.inp
water_2.inp
water32_hbonds_2.inp
water_3_dist.inp
water_3_g3x3.inp
water_IPBV_flex.inp
water_IPBV.inp
# tiny changes in numerics due to small change in fist_nonbond_force
water_3_g3x3.inp
water_3_dist.inp
water_hbonds_dist.inp
#new linear scaling setup algorithms.. numerics for loop.inp (10^-12)
loop.inp
#bug fix for onfo
loop.inp
#new test_type for geometry optimization -> reset due to the new spline scheme (these tests were not resetted)
silicon_cluster.inp
silicon_cluster_3.inp
silicon_cluster_4.inp
silicon_cluster_5.inp
#bug fix for double counting of 1-4 interactions
pentadiene.inp
cyhex.inp
cycbut.inp
#bug fix for onfo
loop.inp
#conforming the input to the amber calculation
h2o2_amber.inp
#bug fix in respa
acn_respa.inp
#bug fix for neighbor lists generation (do not exclude excluded atoms belonging to different periodic images..)
water32_hbonds_2.inp
H2O-32_ewald.inp
H2O-32_PME.inp
H2O-32_SPME.inp
H2O-32_SPME_res_1.inp
H2O-32_SPME_res_2.inp
H2O-32_SPME_res_3.inp
H2O-32_SPME_res_4.inp
H2O-32_NPT.inp
H2O-32_NPT_res_1.inp
H2O-32_NPT_res_2.inp
H2O-32_NPT_res_3.inp
H2O-32_NPT_res_4.inp
silicon_cluster.inp
silicon_cluster_2.inp
silicon_cluster_3.inp
silicon_cluster_4.inp
silicon_cluster_5.inp
silicon_cluster_6.inp
NaCl-H2O.inp
nh3-meta-1.inp
nh3-meta-2.inp
H2O-32_SPME_fp.inp
H2O-1.inp
#reset due to a stable definition of the torsion angle in COLVAR.. it avoids the singularity
#only numerics 10^-11 - 10^-12
ethene_colv2.inp
ethene_colv2_npt.inp
#reset due to the new scheme to implement RESTRAINTS
H2O-restraint.inp
ethene-restraint.inp
#  
argon_nph_plastic.inp
#  
water_IPBV.inp
#  
water_IPBV_flex.inp
# Cleaning the velocity section in a geometry optimization run
silicon_cluster_6.inp
# bug fix for torsion in topology_connectivity_pack
gly_amber.inp
#reorganizing data for hbonds in shake.. numerical error due to the tolerance of shake (10^-8)
water32_hbonds_2.inp
#new geoopt defaults
silicon_cluster_4.inp
silicon_cluster_5.inp
silicon_cluster_6.inp
#bug fix in restraint for fixed atoms
nh3-restraint-fixd.inp
#bug fix in restraint for fixed atoms 2
nh3-restraint-fixd.inp
# numerical error.. getting ready for intermolecular constraints
water_3_g3x3.inp
# resetting due to cvs problem with the server (created a wrong reference)
H2O-restraint_1_ext.inp
# Making distributed pme/spme grids the default
water_3_dist_2.inp
water_3_dist_3.inp
water_3_dist.inp
water_3_dist_inter2.inp
water_3_g3x3.inp
# Berlios Madness.. is it a selfconsistent procedure ?
water_3_dist_2.inp
water_3_dist_3.inp
water_3_dist.inp
water_3_dist_inter2.inp
water_3_g3x3.inp
# On a medium system size (80K atoms) distributed is slightly slower than replicated (< 10% for spme only).
# Therefore restoring replicated as default and in case of memory problems the distributed grid is 
# the right choice to go for..
water_3_dist_2.inp
water_3_dist_3.inp
water_3_dist.inp
water_3_dist_inter2.inp
water_3_g3x3.inp
# bug fix
uo2_shell_nve.inp
uo2_shell_nve_r.inp
# bug fix counting number of external constraints 3x3 and 4x6
nh3_4x6_ext.inp
nh3_r4x6_ext.inp
water_3_g3x3_ext.inp
water_3_rg3x3_ext.inp
# bug fix reset incorrect answer for parallel case
C_tersoff.inp
# reduce the number of steps to keep runtime reasonable
C_tersoff.inp
# faster bonded correct gaussian and bug fix for stress tensor in shell model
water_3_dist.inp
h2.inp
#  
pot_input.inp
#  
pot_bond.inp
#  
pot_bend.inp
#  
pot_ub.inp
#  
pot_tor.inp
#  
pot_onfo.inp
#  
pot_onfo_elec.inp
#  
gmax.inp
#  
water_1.inp
#  
water_1_res_1.inp
#  
water_1_res_2.inp
#  
water_1_res_3.inp
#  
water_2.inp
#  
water_2_rescaleF.inp
#  
water_3_g3x3.inp
#  
water_3_dist.inp
#  
water32_hbonds_2.inp
#  
water_hbonds_dist.inp
#  
ethene.inp
#  
butane.inp
#  
deca_ala.inp
#  
deca_ala2.inp
#  
deca_ala2_xyz.inp
#  
deca_ala2_xyz_pdb.inp
#  
deca_ala3.inp
#  
deca_ala_reftraj.inp
#  
h2po4.inp
#  
multi_psf.inp
#  
multi_frag.inp
#  
multi_frag_check.inp
#  
deca_ala_intern.inp
#  
water_intern.inp
# bug fix when interaction radius is larger than cell size
gmax.inp
water32_hbonds_2.inp
# CODATA 2006
argon.inp
argon_msst_damped.inp
argon_msst.inp
argon_npt.inp
butane.inp
deca_ala2.inp
deca_ala2_xyz.inp
deca_ala2_xyz_pdb.inp
deca_ala3.inp
deca_ala4.inp
deca_ala5.inp
deca_ala_include.inp
deca_ala.inp
deca_ala_intern.inp
deca_ala_reftraj2.inp
deca_ala_reftraj.inp
ef.inp
ethene.inp
gmax.inp
h2.inp
h2o-32-g3x3-mult.inp
h2_parse.inp
h2po4.inp
H+.inp
multi_frag_check.inp
multi_frag.inp
multi_psf.inp
pot_bend.inp
pot_bond.inp
pot_input.inp
pot_onfo_elec.inp
pot_onfo.inp
pot_tor.inp
pot_ub.inp
Si_1000.inp
TNF2.inp
water_1.inp
water_1_res_1.inp
water_1_res_2.inp
water_1_res_3.inp
water_2.inp
water_2_rescaleF.inp
water32_hbonds_2.inp
water_3_dist.inp
water_3_g3x3.inp
water_hbonds_dist.inp
water_intern.inp
# bug fix 1/r tensors
multipole_dipole_quadrupole.inp
multipole_quadrupole.inp
# numerics
multipole_ch_dip_qu.dbg_f.inp
multipole_ch_qu.dbg_f.inp
multipole_ch_qu.dbg_f_real.inp
multipole_ch_qu.dbg_f_rec.inp
# bug fixes
multipole_ch_dip_qu.dbg_f.inp
multipole_ch_qu.dbg_f.inp
multipole_ch_qu.dbg_f_real.inp
multipole_ch_qu.dbg_f_rec.inp
# eps0 
pot_input.inp
gmax.inp
water_1_res_1.inp
water_1_res_3.inp
water_2.inp
water_2_rescaleF.inp
water_3_g3x3.inp
water_3_dist.inp
water32_hbonds_2.inp
water_hbonds_dist.inp
butane.inp
deca_ala.inp
deca_ala2.inp
deca_ala2_xyz.inp
deca_ala2_xyz_pdb.inp
deca_ala3.inp
deca_ala_reftraj.inp
deca_ala4.inp
deca_ala_reftraj2.inp
deca_ala_reftraj3.inp
deca_ala5.inp
h2po4.inp
multi_psf.inp
multi_frag.inp
multi_frag_check.inp
H+.inp
h2o-32-g3x3-mult.inp
1atom_multipole.inp
multipole_charge.inp
multipole_charge_check.inp
multipole_charge_dipole.inp
multipole_charge_quadrupole.inp
multipole_dipole.inp
multipole_dipole_quadrupole.inp
multipole_quadrupole.inp
deca_ala_include.inp
multipole_ch_dip.dbg_f.inp
multipole_ch_dip.dbg_f_real.inp
multipole_ch_dip.dbg_f_rec.inp
multipole_ch_dip_qu.dbg_f.inp
multipole_ch_qu.dbg_f.inp
multipole_ch_qu.dbg_f_real.inp
multipole_ch_qu.dbg_f_rec.inp
multipole_charge.dbg_f.inp
multipole_charge.dbg_f_real.inp
multipole_charge.dbg_f_rec.inp
multipole_dip_qu.dbg_f.inp
multipole_dip_qu.dbg_f_real.inp
multipole_dip_qu.dbg_f_rec.inp
multipole_dipole.dbg_f.inp
multipole_dipole.dbg_f_real.inp
multipole_dipole.dbg_f_rec.inp
multipole_quadrupole.dbg_f.inp
multipole_quadrupole.dbg_f_rec.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
multipole_dipole.dbg_f_rec.inp
multipole_dip_qu.dbg_f_rec.inp
multipole_quadrupole.dbg_f_rec.inp
# numerics
multi_frag_check.inp
multi_frag.inp
multi_psf.inp
# FFTW changes 
water_hbonds_dist.inp
# reset for FFT patch 
water_hbonds_dist.inp
#  
water_hbonds_dist.inp
# bug fix
multipole_ch_dip.dbg_f_rec.inp
multipole_dip_qu.dbg_f_rec.inp
# numerics
multipole_quadrupole.dbg_f_rec.inp
# new dang chang
H2O-dimer-dangchang.inp
H2OandI-dangchang.inp
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
gmax.inp
h2o-32-g3x3-mult.inp
multipole_charge_check.inp
multipole_zero.inp
water32_hbonds_2.inp
# FFTW3 now plans to use SSE by default 
water_hbonds_dist.inp
# numerics
H2OandI-dangchang.inp
H2O-dimer-dangchang.inp
# analytic electrostatic in Fist
butane.inp
deca_ala2.inp
deca_ala2_xyz.inp
deca_ala2_xyz_pdb.inp
deca_ala3.inp
deca_ala4.inp
deca_ala5.inp
deca_ala_avg2.inp
deca_ala_include.inp
deca_ala.inp
deca_ala_noavg.inp
deca_ala_reftraj2.inp
deca_ala_reftraj3.inp
deca_ala_reftraj.inp
# analytic electrostatic in Fist
gmax.inp
h2o-32-g3x3-mult.inp
h2po4.inp
multi_frag_check.inp
multi_frag.inp
multipole_charge_check.inp
multi_psf.inp
pot_input.inp
TNF2.inp
water_2.inp
water_2_rescaleF.inp
water32_hbonds_2.inp
# Update of atomic weights 
Si_1000.inp
pot_input.inp
pot_bond.inp
pot_bend.inp
pot_ub.inp
pot_tor.inp
pot_onfo.inp
pot_onfo_elec.inp
gmax.inp
water_1.inp
water_1_res_1.inp
water_1_res_2.inp
water_1_res_3.inp
water_2.inp
water_3_g3x3.inp
water_3_dist.inp
water32_hbonds_2.inp
water_hbonds_dist.inp
ethene.inp
butane.inp
deca_ala.inp
deca_ala3.inp
deca_ala_reftraj.inp
deca_ala4.inp
deca_ala_reftraj2.inp
deca_ala_reftraj3.inp
deca_ala5.inp
deca_ala_intern.inp
water_intern.inp
h2o-32-g3x3-mult.inp
deca_ala_include.inp
deca_ala_avg2.inp
deca_ala_noavg.inp
# direct regtest of differences between numerical and analytical stress tensor 
multipole_ch_dip.dbg_st.inp
multipole_ch_dip_qu.dbg_st.inp
multipole_ch_qu.dbg_st.inp
multipole_charge.dbg_st.inp
multipole_dip_qu.dbg_st.inp
multipole_dipole.dbg_st.inp
multipole_quadrupole.dbg_st.inp
# Numerical noise due to fixing of two single-precision constants 
gmax.inp
water_2_rescaleF.inp
water32_hbonds_2.inp
butane.inp
deca_ala.inp
deca_ala2.inp
deca_ala2_xyz.inp
deca_ala2_xyz_pdb.inp
deca_ala3.inp
deca_ala_reftraj.inp
deca_ala4.inp
deca_ala_reftraj2.inp
deca_ala_reftraj3.inp
deca_ala5.inp
h2po4.inp
multi_psf.inp
multi_frag.inp
multi_frag_check.inp
h2o-32-g3x3-mult.inp
deca_ala_include.inp
deca_ala_avg2.inp
deca_ala_noavg.inp
# Numerics differences due to different distribution 
multipole_dip_qu.dbg_st.inp
# Numerics 
multipole_dip_qu.dbg_f_real.inp
#reintroducing a cancelled regtest
water_3.inp
# Numerical changes due to new implementation of 14 electrostatics
# And tests that depend on the output of deca_ala4.inp
deca_ala4.inp
deca_ala5.inp
deca_ala_reftraj2.inp
deca_ala_reftraj3.inp
# test of the reset capabilities of CPQA
butane.inp
# change of input
water_atprop_spme.inp
water_atprop_pme.inp
water_atprop_ewald.inp
# improved BFGS and CELL_OPT, new defaults
h2.inp
# improved BFGS and CELL_OPT, new defaults
h2_parse.inp
# improved BFGS and CELL_OPT, new defaults
TNF2.inp
# stabilize BFGS with model Hessian 
h2.inp
# stabilize BFGS with model Hessian 
h2_parse.inp
# stabilize BFGS with model Hessian 
TNF2.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
TNF2.inp
#  
gmax.inp
#  
water32_hbonds_2.inp
#  
deca_ala_avg2.inp
#  
water_charge_no_array_pme.inp
#  
water_charge_array_pme.inp
#  
multipole_ch_dip.dbg_f_real.inp
#  
multipole_charge.dbg_f_real.inp
#  
multipole_dip_qu.dbg_f_real.inp
#  
multipole_dip_qu.dbg_f_rec.inp
#  
multipole_dipole.dbg_f_real.inp
#  
multipole_quadrupole.dbg_f_real.inp
#  
multipole_quadrupole.dbg_f_rec.inp
#improvement of bfgs and curvy steps
TNF2.inp
