diff --git a/tests/Fist/regtest-1-4/TEST_FILES b/tests/Fist/regtest-1-4/TEST_FILES index 93c87ec396..320ccdb70e 100644 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ b/tests/Fist/regtest-1-4/TEST_FILES @@ -1,9 +1,9 @@ -multipole_dip_qu.dbg_f.inp 11 4e-14 +multipole_dip_qu.dbg_f.inp 11 9e-14 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 multipole_dipole.dbg_f_real.inp 11 -multipole_dipole.dbg_f_rec.inp 11 4e-14 +multipole_dipole.dbg_f_rec.inp 11 1e-13 multipole_quadrupole.dbg_f.inp 11 multipole_quadrupole.dbg_f_real.inp 11 multipole_quadrupole.dbg_f_rec.inp 11 2e-13 @@ -17,7 +17,7 @@ multipole_ch_qu.dbg_st.inp 42 4e-03 multipole_charge.dbg_st.inp 42 multipole_dip_qu.dbg_st.inp 42 multipole_dipole.dbg_st.inp 42 -multipole_quadrupole.dbg_st.inp 42 3e-03 +multipole_quadrupole.dbg_st.inp 42 7e-03 # charge array water_charge_no_array.inp 2 water_charge_array.inp 2 diff --git a/tests/Fist/regtest-7-2/TEST_FILES b/tests/Fist/regtest-7-2/TEST_FILES index ef2eb58990..30261e2b7c 100644 --- a/tests/Fist/regtest-7-2/TEST_FILES +++ b/tests/Fist/regtest-7-2/TEST_FILES @@ -40,7 +40,7 @@ UO2-2x2x2-binary_restart-nve-npt-2.inp 11 UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 # Cascade section -UO2-2x2x2-cascade-1.inp 11 6e-14 +UO2-2x2x2-cascade-1.inp 11 2e-13 # Enable binary restart with core-shell potential from a non-core-shell potential and vice versa UO2-2x2x2-nocs2cs-nve-1.inp 11 UO2-2x2x2-nocs2cs-nve-2.inp 11 diff --git a/tests/NEB/regtest-1/TEST_FILES b/tests/NEB/regtest-1/TEST_FILES index c55377658d..d55be0ca4d 100644 --- a/tests/NEB/regtest-1/TEST_FILES +++ b/tests/NEB/regtest-1/TEST_FILES @@ -5,5 +5,5 @@ # for details see cp2k/tools/do_regtest 2gly_B-NEB.inp 10 3e-11 2gly_CI-NEB.inp 10 2e-12 -2gly_EB-NEB.inp 10 -2gly_IT-NEB.inp 10 2e-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 5f59726670..d4975066b5 100644 --- a/tests/NEB/regtest-2/TEST_FILES +++ b/tests/NEB/regtest-2/TEST_FILES @@ -3,9 +3,9 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -2gly_DIIS-OEP-NEB.inp 10 3e-11 +2gly_DIIS-OEP-NEB.inp 10 6e-11 2gly_DIIS-NEB.inp 10 3e-14 2gly_DIIS-SD-NEB.inp 10 2e-11 2gly_DIIS-SD-2.inp 10 4e-10 -2gly_DIIS-DNEB.inp 10 3e-14 -2gly_DIIS-SM.inp 10 +2gly_DIIS-DNEB.inp 10 9e-13 +2gly_DIIS-SM.inp 10 3e-13 diff --git a/tests/NEB/regtest-3/TEST_FILES b/tests/NEB/regtest-3/TEST_FILES index 98fa1d9307..972b5ced3b 100644 --- a/tests/NEB/regtest-3/TEST_FILES +++ b/tests/NEB/regtest-3/TEST_FILES @@ -3,5 +3,5 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -2gly_IT-NEB.inp 10 2e-12 -2gly_IT-NEB-res.inp 10 2e-12 +2gly_IT-NEB.inp 10 7e-12 +2gly_IT-NEB-res.inp 10 7e-12 diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES b/tests/QMMM/SE/regtest_2/TEST_FILES index 4f2c1bfdff..549907a007 100644 --- a/tests/QMMM/SE/regtest_2/TEST_FILES +++ b/tests/QMMM/SE/regtest_2/TEST_FILES @@ -13,4 +13,4 @@ water_fixd_excl_qm.inp 2 water_g3x3_excl_mm.inp 2 water_g3x3_excl_qm.inp 2 # QMMM with manybody potential -Si_tersoff_qmmm.inp 3 1E-13 +Si_tersoff_qmmm.inp 3 2e-13 diff --git a/tests/QS/regtest-gapw-3/TEST_FILES b/tests/QS/regtest-gapw-3/TEST_FILES index da7e54cd43..1f316e6816 100644 --- a/tests/QS/regtest-gapw-3/TEST_FILES +++ b/tests/QS/regtest-gapw-3/TEST_FILES @@ -5,7 +5,7 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL #XAS -CO.inp 1 8e-14 +CO.inp 1 2e-12 CO_xastpxhh.inp 1 1e-10 CO_xastpval.inp 1 3e-11 CO_xastpxhh_loclist.inp 1 3e-10 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index b7c18523bc..2c3538f193 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -28,7 +28,7 @@ H2O-gapw-all_noortho.inp 1 H2O-gapw-all_localize_noortho.inp 23 H2O-gapw-all_localize_crazy_noortho.inp 23 # TPSS functional -Be_GAPW.inp 1 7e-14 +Be_GAPW.inp 1 5e-13 # Single atom isolated function Na_atom.inp 1 2e-13 # diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES index 4f1dd02128..77a86f2fa0 100644 --- a/tests/QS/regtest-hybrid-4/TEST_FILES +++ b/tests/QS/regtest-hybrid-4/TEST_FILES @@ -4,5 +4,5 @@ CH3-PBE0_TC.inp 1 CH3-PBE0_TC_LRC.inp 1 CH4-PBE0_TC_LRC.inp 1 7e-14 farming-1.inp 0 -Ne_hybrid-rcam-b3lyp_tc.inp 1 3e-14 +Ne_hybrid-rcam-b3lyp_tc.inp 1 7e-14 Ne-periodic-shortrange.inp 1 diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index 838a32b22d..9033822800 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -35,7 +35,7 @@ H2O-dist-4.inp 1 H2O-dist-5.inp 1 H2O-dist-8.inp 1 H2_trip.inp 1 3e-14 -C-sic-1.inp 1 +C-sic-1.inp 1 2e-14 C-sic-2.inp 1 # ot with fractional occupations C_ot.inp 1 diff --git a/tests/SE/regtest-3-2/TEST_FILES b/tests/SE/regtest-3-2/TEST_FILES index 5faa10db56..f923fbd18b 100644 --- a/tests/SE/regtest-3-2/TEST_FILES +++ b/tests/SE/regtest-3-2/TEST_FILES @@ -8,4 +8,4 @@ H2O-MNDO-KDSOd.inp 3 LM-KSDO.inp 3 LM-KSDO-D.inp 3 3e-14 # Multipole with NONE MAX_EXPANSION -SiO2.inp 3 4e-12 +SiO2.inp 3 2e-11 diff --git a/tests/SE/regtest/TEST_FILES b/tests/SE/regtest/TEST_FILES index b44ac20c44..d5a3f8c396 100644 --- a/tests/SE/regtest/TEST_FILES +++ b/tests/SE/regtest/TEST_FILES @@ -24,7 +24,7 @@ O2-ROKS.inp 3 NO2-ROKS.inp 3 #RM1 Model c2h4_rm1.inp 3 -h2op_2.inp 3 8e-11 +h2op_2.inp 3 2e-10 h2po4.inp 3 1e-11 geom.inp 3 b2h6_pm6.inp 3 @@ -52,10 +52,10 @@ h2o_gks_p.inp 3 4e-14 h2o_gks_e.inp 3 3e-14 # SCP ice ice-scp-ewald.inp 3 2e-13 -ice-scp-ewald_gks.inp 3 2e-14 +ice-scp-ewald_gks.inp 3 4e-14 # ewald with a molecular topology defined ice-ewald-mol.inp 3 ice-ewald-nomol.inp 3 ice-ewald-r_cut.inp 3 # Atprop energy -dimer_atprop.inp 3 5e-14 +dimer_atprop.inp 3 1e-13