comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-29 06:35:28 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

adjust tol

Browse source 
svn-origin-rev: 15770
This commit is contained in:
Joost VandeVondele 2015-08-28 06:00:56 +00:00
parent 1ec51647cf
commit 4bcb82792d
26 changed files with 44 additions and 44 deletions
Download patch file Download diff file Expand all files Collapse all files

6
tests/Fist/regtest-1-3/TEST_FILES
View file

@ -20,12 +20,12 @@ multipole_zero.inp 11
deca_ala_include.inp 2
# multipoles forces
multipole_ch_dip.dbg_f.inp 11 1.0E-14 -1.244734914782993
multipole_ch_dip.dbg_f_real.inp 11
multipole_ch_dip.dbg_f_rec.inp 11 4e-14
multipole_ch_dip.dbg_f_real.inp 11 2e-14
multipole_ch_dip.dbg_f_rec.inp 11 2e-13
multipole_ch_dip_qu.dbg_f.inp 11 1.0E-14 -0.425959838400946
multipole_ch_qu.dbg_f.inp 11 1.0E-14 -1.023163612537030
multipole_ch_qu.dbg_f_real.inp 11
multipole_ch_qu.dbg_f_rec.inp 11 2e-13
multipole_ch_qu.dbg_f_rec.inp 11 6e-13
multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368
multipole_charge.dbg_f_real.inp 11 8e-14
multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337

6
tests/Fist/regtest-1-4/TEST_FILES
View file

@ -3,16 +3,16 @@ multipole_dip_qu.dbg_f_real.inp 11 9e-14
multipole_dip_qu.dbg_f_rec.inp 11 2e-13
multipole_dipole.dbg_f.inp 11 1.0E-14 -0.386352316921446
multipole_dipole.dbg_f_real.inp 11
multipole_dipole.dbg_f_rec.inp 11 1e-13
multipole_dipole.dbg_f_rec.inp 11 6e-13
multipole_quadrupole.dbg_f.inp 11 1.0E-14 -0.964925621204285
multipole_quadrupole.dbg_f_real.inp 11 4e-14 -0.964925621217121
multipole_quadrupole.dbg_f_rec.inp 11 2e-13
multipole_quadrupole.dbg_f_rec.inp 11 6e-13
#
deca_ala_avg2.inp 2
deca_ala_noavg.inp 2
# multipole stress tensor
multipole_ch_dip.dbg_st.inp 42 1.0E-14 0.0000000140
multipole_ch_dip_qu.dbg_st.inp 42
multipole_ch_dip_qu.dbg_st.inp 42 6e-03
multipole_ch_qu.dbg_st.inp 42 4e-03
multipole_charge.dbg_st.inp 42 1.0E-14 0.0000000017
multipole_dip_qu.dbg_st.inp 42 1.0E-14 0.0000000326

2
tests/Fist/regtest-10/TEST_FILES
View file

@ -18,5 +18,5 @@ c60_pl_pl_angl2_restr.inp 2 1.0E-14 -0.147676373113E+02
c60_meta_lagr.inp 2 1.0E-14 -0.146982914564E+02
#Reaction path Colvar
2gly_mtd_rp_dp_rmsd.inp 2 7e-12 -0.286918916536E+00
2gly_mtd_rprmsd.inp 2 7e-12
2gly_mtd_rprmsd.inp 2 1e-11
2gly_mtd_dprmsd.inp 2 7e-12 -0.287254064957E+00

2
tests/Fist/regtest-12/TEST_FILES
View file

@ -64,7 +64,7 @@ argon_opt_cell_md.inp 7 1.0E-14 0.1617110873
Si_tersoff.inp 7 1.0E-14 -4.9278652447
#initial orthorombic cells under npt_f dynamics
nptf_ortho.inp 2 4e-09
nptf_ortho_screen.inp 2 3e-09
nptf_ortho_screen.inp 2 8e-09
# morse and cubic bonded potentials
bonded-1.inp 2 1.0E-14 0.163326996014E-02
bonded-2.inp 2 1.0E-14 -0.321706670827E+00

4
tests/Fist/regtest-2/TEST_FILES
View file

@ -3,7 +3,7 @@ H2O-32_PME.inp 2 1.0E-14 -0.611544181350E+00
H2O-32_SPME.inp 2 1.0E-14 -0.611545021294E+00
H2O-32_SPME_avg2.inp 32 1.0E-14 -0.605273198468E+00
H2O-32_SPME_res_1.inp 2 1.0E-14 -0.600749554011E+00
H2O-32_SPME_res_2.inp 2
H2O-32_SPME_res_2.inp 2 3e-12
H2O-32_SPME_res_3.inp 2 1.0E-14 -0.595881653299E+00
H2O-32_SPME_res_4.inp 2 1.0E-14 -0.608953026888E+00
H2O-32_NPT.inp 2 1.0E-14 -0.614523994245E+00
@ -12,7 +12,7 @@ H2O-32_NPT_res_2.inp 2 1.0E-14 -0.588376552563E+00
H2O-32_NPT_res_3.inp 2 1.0E-14 -0.601709162862E+00
H2O-32_NPT_res_4.inp 2 1.0E-14 -0.617383381810E+00
H2O-32_NPT_res_5.inp 2 1.0E-14 -0.614523994245E+00
water_IPBV.inp 2 4e-10
water_IPBV.inp 2 1e-09
water_IPBV_flex.inp 2 7e-10
sod.inp 2 1.0E-14 0.119421504330E+02
sod2.inp 2 1.0E-14 0.119421504330E+02

8
tests/Fist/regtest-4/TEST_FILES
View file

@ -10,7 +10,7 @@ ethene_colv0.inp 2 8e-10
ethene_colv1.inp 2 8e-10
ethene_colv1_npt.inp 2 4e-09
ethene_colv2.inp 2 5e-11
ethene_colv2_npt.inp 2 5e-11
ethene_colv2_npt.inp 2 3e-10
#
# test restraints here
# flexible partitioning
@ -18,11 +18,11 @@ H2O-32_SPME_fp.inp 2 1.0E-14 -0.573500908078E+00
# dist and bend
H2O-restraint.inp 2 1.0E-14 0.160734238008E-02
# torsion
ethene-restraint.inp 2
ethene-restraint.inp 2 7e-12
ethene-restraint2.inp 2 5e-11 0.813931133125E-03
#next two are a double crossed check
ethene-no-restraint.inp 2
ethene-ck-restraint.inp 2
ethene-no-restraint.inp 2 2e-12
ethene-ck-restraint.inp 2 2e-12
#restraint 3x3
H2O-restraint_3x3.inp 2 3e-12 0.769155421056E-03
#restraint 4x6

6
tests/Fist/regtest-7-2/TEST_FILES
View file

@ -1,5 +1,5 @@
UO2-2x2x2-coord-scaled-2.inp 11 1.0E-14 -77.461096482420359
UO2-2x2x2-coord-scaled-3.inp 11 3e-14
UO2-2x2x2-coord-scaled-3.inp 11 7e-14
# Binary restart file
UO2-2x2x2-binary_restart-1.inp 11 1.0E-14 -77.451036391549238
UO2-2x2x2-binary_restart-2.inp 11 1.0E-14 -77.426819124310725
@ -24,7 +24,7 @@ UO2-switch2binary_restart-3.inp 11 1.0E-14 -77.372160495540030
# Binary restart for shell thermostats
UO2-2x2x2-binary_restart-cs-5.inp 11 9e-10
UO2-2x2x2-binary_restart-cs-6.inp 11 3e-09
UO2-2x2x2-binary_restart-cs-7.inp 11 2e-09
UO2-2x2x2-binary_restart-cs-7.inp 11 4e-09
UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09
# Non-harmonic core-shell spring potential
UO2-2x2x2-non-harm-cs.inp 11 1.0E-14 -118.471207246616927
@ -58,7 +58,7 @@ UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0E-14 -77.402162598499288
UO2-2x2x2-geo_opt-bfgs.inp 11
UO2-2x2x2-geo_opt-cg.inp 11 1E-13 -77.448416774069074
UO2-2x2x2-geo_opt-lbfgs.inp 11
UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-14
UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-13
UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11 -118.530158827850585
UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14 -118.530158827854791
# Enable fixed atom constraint for core-shell models

4
tests/Fist/regtest-opt/TEST_FILES
View file

@ -46,8 +46,8 @@ cell_sym_monoclinic.inp 11 3e-09
cell_sym_none.inp 11 4e-09
cell_sym_orthorhombic.inp 11 1E-11
cell_sym_rhombohedral.inp 11 1E-13
cell_sym_tetragonal_ab.inp 11 1e-09
cell_sym_tetragonal_ab.inp 11 2e-09
cell_sym_tetragonal_ac.inp 11 2e-08
cell_sym_tetragonal_bc.inp 11 1E-13
cell_sym_tetragonal.inp 11 1e-09
cell_sym_tetragonal.inp 11 2e-09
cell_sym_triclinic.inp 11 2e-09

6
tests/Fist/regtest-pol/TEST_FILES
View file

@ -6,13 +6,13 @@
#
# dang-chang model
H2O-dimer-dangchang.inp 2 1.0E-14 -0.707149464407E-02
H2OandI-dangchang.inp 2
H2OandI-dangchang.inp 2 8e-12
deca_cg.inp 11 1.0E-14 -0.710872118265617
deca_sc.inp 11 2e-14
ethanol_cg.inp 11 1.0E-14 -0.092377428773621
ethanol_sc.inp 11 1.0E-14 -0.092377428770884
nacl_cg.inp 11
nacl_sc.inp 11
nacl_cg.inp 11 6e-14
nacl_sc.inp 11 3e-14
quartz_cg.inp 2 1.0E-14 0.110910625643E+02
quartz_sc.inp 2 1.0E-14 0.110910625668E+02
#BMHFTD and inducible dipole damping

2
tests/QMMM/QS/regtest-1/TEST_FILES
View file

@ -4,7 +4,7 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
Ar-qmmm.inp 1 3e-13
Ar-qmmm.inp 1 4e-12
H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909
H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898
H2O-qmmm-gauss-3.inp 1

6
tests/QS/regtest-almo-1/TEST_FILES
View file

@ -1,4 +1,4 @@
almo-x.inp 11 5e-13
almo-guess.inp 11 7e-14
almo-scf.inp 11 8e-14
almo-x.inp 11 1e-11
almo-guess.inp 11 1e-11
almo-scf.inp 11 1e-11
almo-d.inp 11 9e-12 -85.963926462173887

4
tests/QS/regtest-almo-2/TEST_FILES
View file

@ -1,5 +1,5 @@
almo-fullx.inp 11 6e-13
almo-no-deloc.inp 11 5e-13
almo-fullx.inp 11 1e-11
almo-no-deloc.inp 11 9e-12
FH-chain.inp 11 3e-10 -98.108320042661006
ion-pair.inp 11 1e-13 -115.006279152672761
LiF.inp 11 3e-13

2
tests/QS/regtest-dm-ls-scf-2/TEST_FILES
View file

@ -1,5 +1,5 @@
H2O-32-dftb-ls-4.inp 11 1e-14 -65.156510147174032
ace_ala_nme_pm6_01.inp 11 7e-14
ace_ala_nme_pm6_01.inp 11 2e-13
ace_ala_nme_pm6_02.inp 11 1e-13
ace_ala_nme_pm6_03.inp 11 1e-13
ace_ala_nme_pm6_04.inp 11 1e-13

2
tests/QS/regtest-gapw-2/TEST_FILES
View file

@ -8,7 +8,7 @@
Li-ROKS.inp 1 3e-14
NO2-ROKS.inp 1 1.0E-14 -203.77833570927365
# Level-shifting for ROKS
C-levelshift.inp 1 1e-13
C-levelshift.inp 1 2e-13
# Check restart for nmo = 0
H2-pbe-restart-run.inp 1 6e-13 -0.60698327541571
H2-pbe-restart-rerun.inp 1 7e-13 -0.60698327541577

2
tests/QS/regtest-gpw-2-1/TEST_FILES
View file

@ -4,7 +4,7 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#normal mode analysis
H2-vib.inp 8 2e-07
H2-vib.inp 8 9e-06
# test thermostats
H2O-2.inp 1 3e-14
H2O-3.inp 1 4e-14 -17.14553123459409

2
tests/QS/regtest-gpw-3/TEST_FILES
View file

@ -6,7 +6,7 @@
# Martyna-Tuckerman 3D
H+.inp 1 3e-11
H+.TI.inp 1 3e-11
He2H-.inp 1 9e-12
He2H-.inp 1 1e-08
# Bloechl decoupling technique
H+-bloechl.inp 1 6e-11
He2H-bloechl-md.inp 1 2e-11

2
tests/QS/regtest-gpw-4/TEST_FILES
View file

@ -31,7 +31,7 @@ spin_restraint.inp 1 9e-11
#New grouping colvar
H2O-meta_g.inp 1 1.0E-14 -17.16168353864566
#Colvar for hydronium
H2O-meta_hydro.inp 1 4e-14
H2O-meta_hydro.inp 1 1e-13
#NPT ensemble with QS
H2O-7.inp 1 3e-14 -17.14737299477585
#test wavelet based poisson solver for different boundary conditions

2
tests/QS/regtest-hfx-periodic/TEST_FILES
View file

@ -7,6 +7,6 @@ H2O-coul-0.inp 1 1.0E-14 -76.02314790926955
H2O-trunc-auto-md.inp 2 3e-10
CH3-trunc-auto.inp 1 4e-10
CH3-trunc-1.inp 1 2e-10
CH3-trunc-auto-md.inp 2 5e-10
CH3-trunc-auto-md.inp 2 1e-09
CH3-coul-0.inp 1 9e-14
h2o-respa.inp 1 6e-13

6
tests/QS/regtest-ot-refine-3/TEST_FILES
View file

@ -12,6 +12,6 @@ h2o_ot_refine_4.inp 1 2e-14
o2_ot_refine_3.inp 1 5e-13 -31.60858517009395
o2_ot_refine_4.inp 1 4e-14
h2o_ot_precond_1_mp.inp 1 3e-09
h2o_ot_precond_2_mp.inp 1 7e-10
h2o_ot_precond_3_mp.inp 1 5e-09
h2o_ot_precond_4_mp.inp 1 2e-08
h2o_ot_precond_2_mp.inp 1 1e-09
h2o_ot_precond_3_mp.inp 1 3e-08
h2o_ot_precond_4_mp.inp 1 8e-08

2
tests/QS/regtest-plus_u/TEST_FILES
View file

@ -2,7 +2,7 @@ H2O-rks-diag.inp 24 1E-11
H2O-rks-otcg.inp 24 2e-07
H2O-uks-diag.inp 24 3e-12 0.00708260994985
H2O-uks-otcg.inp 24 1e-07
H2O-rks-diag-mulliken.inp 24 2e-12
H2O-rks-diag-mulliken.inp 24 2e-11
H2O-rks-otcg-mulliken.inp 24 4e-08
H2O-uks-diag-mulliken.inp 24 5e-13 0.04340477284228
H2O-uks-otcg-mulliken.inp 24 1e-08

2
tests/QS/regtest-ps-implicit-1-1/TEST_FILES
View file

@ -2,4 +2,4 @@
Ar_periodic.inp 1 2e-9
Ar_mixed_periodic_aa_planar.inp 1 1e-12 -21.07466726265874
Ar_mixed_cuboidal.inp 1 1e-12
Ar_mixed_cylindrical.inp 1 1e-12
Ar_mixed_cylindrical.inp 1 1e-11

2
tests/QS/regtest-ps-implicit-1-2/TEST_FILES
View file

@ -1,4 +1,4 @@
Ar_mixed_periodic_planar.inp 1 1e-04
Ar_mixed_periodic_cuboidal.inp 1 1e-12 -21.07466726296222
Ar_mixed_periodic_cylindrical.inp 1 1e-12
Ar_mixed_periodic_cylindrical.inp 1 3e-12
Ar_neumann.inp 1 1e-12 -21.07467624808816

2
tests/SE/regtest-2/TEST_FILES
View file

@ -30,7 +30,7 @@ H2O-PDDG.inp 3 1.0E-14 -327.87747718063764
b2h6_pm6.inp 3 1.0E-14 -191.26932146375466
ch2o_pm6.inp 3 1.0E-14 -440.23051289700749
hcn_pm6.inp 3 1e-09
md.inp 11 4e-14
md.inp 11 1e-09
# d-orbitals analytical der
O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589
Pt-cis-2xpet3Cl2.inp 3 8e-14 -3116.62376488246764

2
tests/SE/regtest-3-2/TEST_FILES
View file

@ -8,4 +8,4 @@ H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433
LM-KSDO.inp 3 4e-14
LM-KSDO-D.inp 3 6e-14
# Multipole with NONE MAX_EXPANSION
SiO2.inp 3 1e-07
SiO2.inp 3 6e-07

2
tests/SE/regtest-3-3/TEST_FILES
View file

@ -2,7 +2,7 @@
wfn_ex1.inp 3 5e-14 -636.12635377881054
wfn_ex2.inp 3 3e-14
wfn_ex3.inp 3 3e-14
wfn_ex4.inp 3
wfn_ex4.inp 3 3e-14
# EWALD with LSD
H2O-4.inp 3 2e-11
# NDDO Stress tensor

2
tests/SE/regtest/TEST_FILES
View file

@ -42,7 +42,7 @@ H2O-MNDO-si.inp 3 1.0E-14 -351.41062850810090
H2O-MNDO-si-nc.inp 3 1.0E-14 -351.41062851273358
# GKS INTEGRALS
h2o_gks.inp 3 1.0E-14 -312.50238362395930
h2o_gks_p.inp 3 4e-14
h2o_gks_p.inp 3 9e-14
# GKS INTEGRALS + EWALD
h2o_gks_e.inp 3 9e-14 -312.28506268669480
# ewald with a molecular topology defined