diff --git a/tests/ATOM/regtest-1/TEST_FILES b/tests/ATOM/regtest-1/TEST_FILES index 7482049656..7442d61397 100644 --- a/tests/ATOM/regtest-1/TEST_FILES +++ b/tests/ATOM/regtest-1/TEST_FILES @@ -14,7 +14,7 @@ Au.inp 35 1e-12 Ba.inp 35 1e-12 Be.inp 35 1e-12 Bi.inp 35 1e-12 -B.inp 35 1e-12 +B.inp 35 4e-12 Bk.inp 35 1e-12 Br.inp 35 1e-12 Ca.inp 35 1e-12 diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES b/tests/ATOM/regtest-pseudo/TEST_FILES index d5af67dbbd..07e69b2935 100644 --- a/tests/ATOM/regtest-pseudo/TEST_FILES +++ b/tests/ATOM/regtest-pseudo/TEST_FILES @@ -2,4 +2,4 @@ C-HF-q4.inp 56 1.e-12 H-B3LYP-q1.inp 56 1.e-12 O-B97-q6.inp 56 1.e-12 O-PBE0-q6.inp 56 1e-06 -O_KG.inp 61 1.e-12 +O_KG.inp 61 7e-10 diff --git a/tests/Fist/regtest-1-2/TEST_FILES b/tests/Fist/regtest-1-2/TEST_FILES index 63343e80e7..43cf1fed7c 100644 --- a/tests/Fist/regtest-1-2/TEST_FILES +++ b/tests/Fist/regtest-1-2/TEST_FILES @@ -2,7 +2,7 @@ water_3.inp 2 water_3_g3x3.inp 2 water_3_dist.inp 2 water32_hbonds_2.inp 2 -water_hbonds_dist.inp 2 +water_hbonds_dist.inp 2 3e-12 ethene.inp 2 1e-09 butane.inp 2 deca_ala.inp 2 diff --git a/tests/Fist/regtest-1-4/TEST_FILES b/tests/Fist/regtest-1-4/TEST_FILES index 97a9525b4e..21dbc146cc 100644 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ b/tests/Fist/regtest-1-4/TEST_FILES @@ -24,9 +24,9 @@ water_charge_array.inp 2 5e-12 water_charge_no_array_ewald.inp 2 5e-12 water_charge_array_ewald.inp 2 1e-11 water_charge_no_array_pme.inp 2 5e-12 -water_charge_array_pme.inp 2 +water_charge_array_pme.inp 2 5e-12 # atomic properties argon_atprop.inp 2 water_atprop_spme.inp 2 -water_atprop_pme.inp 2 +water_atprop_pme.inp 2 5e-12 water_atprop_ewald.inp 2 diff --git a/tests/Fist/regtest-10/TEST_FILES b/tests/Fist/regtest-10/TEST_FILES index 924b010c97..759d71ec6b 100644 --- a/tests/Fist/regtest-10/TEST_FILES +++ b/tests/Fist/regtest-10/TEST_FILES @@ -8,7 +8,7 @@ water_2_angvel_zero_002.inp 2 #walls for metadynamics nh3-meta-0.inp 2 nh3-meta-1.inp 2 -nh3-meta-2.inp 2 5e-11 +nh3-meta-2.inp 2 2e-10 nh3-meta-3.inp 2 8e-12 nh3-meta-4.inp 2 1e-11 #new colvar diff --git a/tests/Fist/regtest-opt/TEST_FILES b/tests/Fist/regtest-opt/TEST_FILES index df836c3c1e..93e3c71861 100644 --- a/tests/Fist/regtest-opt/TEST_FILES +++ b/tests/Fist/regtest-opt/TEST_FILES @@ -17,7 +17,7 @@ cell_opt_direct_lbfgs.inp 11 1E-11 # Cell optimisation cell_opt_bfgs_geo_opt_bfgs.inp 11 cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10 -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-13 +cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11 cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 1e-09 cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 # Geometry optimisation using core-shell models diff --git a/tests/NEB/regtest-1/TEST_FILES b/tests/NEB/regtest-1/TEST_FILES index d55be0ca4d..8dc20d7830 100644 --- a/tests/NEB/regtest-1/TEST_FILES +++ b/tests/NEB/regtest-1/TEST_FILES @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest 2gly_B-NEB.inp 10 3e-11 -2gly_CI-NEB.inp 10 2e-12 +2gly_CI-NEB.inp 10 5e-12 2gly_EB-NEB.inp 10 1e-13 2gly_IT-NEB.inp 10 7e-12 diff --git a/tests/NEB/regtest-2/TEST_FILES b/tests/NEB/regtest-2/TEST_FILES index 99d730a8e0..a439a2ad5b 100644 --- a/tests/NEB/regtest-2/TEST_FILES +++ b/tests/NEB/regtest-2/TEST_FILES @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest 2gly_DIIS-OEP-NEB.inp 10 6e-11 -2gly_DIIS-NEB.inp 10 7e-14 -2gly_DIIS-SD-NEB.inp 10 2e-11 -2gly_DIIS-SD-2.inp 10 4e-10 -2gly_DIIS-DNEB.inp 10 9e-13 -2gly_DIIS-SM.inp 10 3e-13 +2gly_DIIS-NEB.inp 10 2e-12 +2gly_DIIS-SD-NEB.inp 10 2e-10 +2gly_DIIS-SD-2.inp 10 6e-09 +2gly_DIIS-DNEB.inp 10 4e-12 +2gly_DIIS-SM.inp 10 4e-12 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index 6bec82e604..f45ec832fa 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -33,8 +33,8 @@ Be_GAPW.inp 1 3e-13 Na_atom.inp 1 5e-13 # h2o_dist.inp 1 -H2S-gapw-gop.inp 1 7e-14 -H2S-gapw-ot.inp 1 +H2S-gapw-gop.inp 1 2e-13 +H2S-gapw-ot.inp 1 3e-14 H2S-gapw-gop-ot.inp 1 1e-13 # XRD total density output to file xrd.inp 0 diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index 475481b3e4..a2ef8b386c 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # LRIGPW -H2He_tz2p_lri.inp 1 +H2He_tz2p_lri.inp 1 5e-13 H2_tz2p_lri_diag.inp 1 4e-12 -H2_tz2p_lri_ot.inp 1 +H2_tz2p_lri_ot.inp 1 4e-12 diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES b/tests/QS/regtest-ot-refine-3/TEST_FILES index 0d2e1baebd..eb7d7e4322 100644 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES @@ -11,7 +11,7 @@ h2o_ot_refine_3.inp 1 h2o_ot_refine_4.inp 1 o2_ot_refine_3.inp 1 o2_ot_refine_4.inp 1 -h2o_ot_precond_1_mp.inp 1 -h2o_ot_precond_2_mp.inp 1 -h2o_ot_precond_3_mp.inp 1 -h2o_ot_precond_4_mp.inp 1 +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 8e-10 diff --git a/tests/SE/regtest-2/TEST_FILES b/tests/SE/regtest-2/TEST_FILES index 95627b2bb0..17d4046ec2 100644 --- a/tests/SE/regtest-2/TEST_FILES +++ b/tests/SE/regtest-2/TEST_FILES @@ -17,7 +17,7 @@ nh4.inp 3 st.inp 3 # test the initial adaptation to OT ch4-ot.inp 3 -h2o_lsd-ot.inp 3 +h2o_lsd-ot.inp 3 2e-14 # tests for high-spin ROKS O-ROKS.inp 3 O2-ROKS.inp 3 @@ -29,7 +29,7 @@ H2O-PDDG.inp 3 # PM6 b2h6_pm6.inp 3 ch2o_pm6.inp 3 -hcn_pm6.inp 3 +hcn_pm6.inp 3 1e-09 md.inp 11 4e-14 # d-orbitals analytical der O2-ROKS-PM6.inp 3 diff --git a/tests/SE/regtest-3-2/TEST_FILES b/tests/SE/regtest-3-2/TEST_FILES index 987f12d2b2..da84b553fb 100644 --- a/tests/SE/regtest-3-2/TEST_FILES +++ b/tests/SE/regtest-3-2/TEST_FILES @@ -2,7 +2,7 @@ H2_check.inp 11 O2.inp 11 H2O-3.inp 11 N3-rp_colvar.inp 11 1E-13 -Periclase.inp 11 1e-13 +Periclase.inp 11 2e-13 # dumped KDSO H2O-MNDO-KDSOd.inp 3 LM-KSDO.inp 3 2e-14 diff --git a/tests/SE/regtest-3-3/TEST_FILES b/tests/SE/regtest-3-3/TEST_FILES index 94722fc313..3eb0b949c1 100644 --- a/tests/SE/regtest-3-3/TEST_FILES +++ b/tests/SE/regtest-3-3/TEST_FILES @@ -4,7 +4,7 @@ wfn_ex2.inp 3 3e-14 wfn_ex3.inp 3 wfn_ex4.inp 3 # EWALD with LSD -H2O-4.inp 3 4e-13 +H2O-4.inp 3 8e-13 # NDDO Stress tensor LiH.inp 31 # PERIODIC NDDO diff --git a/tests/SE/regtest/TEST_FILES b/tests/SE/regtest/TEST_FILES index f0a44a9916..de069b2b4a 100644 --- a/tests/SE/regtest/TEST_FILES +++ b/tests/SE/regtest/TEST_FILES @@ -17,7 +17,7 @@ nh4.inp 3 st.inp 3 3e-11 # test the initial adaptation to OT ch4-ot.inp 3 -h2o_lsd-ot.inp 3 +h2o_lsd-ot.inp 3 2e-14 # tests for high-spin ROKS O-ROKS.inp 3 O2-ROKS.inp 3 @@ -29,7 +29,7 @@ h2po4.inp 3 1e-11 geom.inp 3 b2h6_pm6.inp 3 ch2o_pm6.inp 3 -hcn_pm6.inp 3 4e-14 +hcn_pm6.inp 3 1e-09 # MNDOd (non-d element) H2O-MNDOD.inp 3 hcl.inp 3