diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES index 987635c3d7..5eec4edde3 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES +++ b/tests/DFTB/regtest-scc/TEST_FILES @@ -8,7 +8,7 @@ ch2o-2.inp 1 ch2o-3.inp 1 H+.inp 1 ch2o-4.inp 1 3e-14 -ch2o-5.inp 1 2e-14 +ch2o-5.inp 1 6e-14 ch2o.inp 1 ch2o-r.inp 1 ch2o-p.inp 1 diff --git a/tests/Fist/regtest-1-2/TEST_FILES b/tests/Fist/regtest-1-2/TEST_FILES index 335be2b09c..63343e80e7 100644 --- a/tests/Fist/regtest-1-2/TEST_FILES +++ b/tests/Fist/regtest-1-2/TEST_FILES @@ -3,7 +3,7 @@ water_3_g3x3.inp 2 water_3_dist.inp 2 water32_hbonds_2.inp 2 water_hbonds_dist.inp 2 -ethene.inp 2 +ethene.inp 2 1e-09 butane.inp 2 deca_ala.inp 2 deca_ala2.inp 2 @@ -24,8 +24,8 @@ multi_frag_check.inp 2 deca_ala_intern.inp 2 water_intern.inp 2 #integrators for shocks -argon_msst.inp 2 1e-11 -argon_msst_damped.inp 2 1e-11 +argon_msst.inp 2 3e-11 +argon_msst_damped.inp 2 3e-11 h2.inp 7 # parser test h2_parse.inp 7 diff --git a/tests/Fist/regtest-1-4/TEST_FILES b/tests/Fist/regtest-1-4/TEST_FILES index 68f1dacc3b..93c87ec396 100644 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ b/tests/Fist/regtest-1-4/TEST_FILES @@ -1,23 +1,23 @@ multipole_dip_qu.dbg_f.inp 11 4e-14 -multipole_dip_qu.dbg_f_real.inp 11 +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_quadrupole.dbg_f.inp 11 multipole_quadrupole.dbg_f_real.inp 11 -multipole_quadrupole.dbg_f_rec.inp 11 +multipole_quadrupole.dbg_f_rec.inp 11 2e-13 # deca_ala_avg2.inp 2 deca_ala_noavg.inp 2 # multipole stress tensor multipole_ch_dip.dbg_st.inp 42 multipole_ch_dip_qu.dbg_st.inp 42 -multipole_ch_qu.dbg_st.inp 42 +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 +multipole_quadrupole.dbg_st.inp 42 3e-03 # charge array water_charge_no_array.inp 2 water_charge_array.inp 2 diff --git a/tests/Fist/regtest-10/TEST_FILES b/tests/Fist/regtest-10/TEST_FILES index 1d078abbdf..924b010c97 100644 --- a/tests/Fist/regtest-10/TEST_FILES +++ b/tests/Fist/regtest-10/TEST_FILES @@ -9,14 +9,14 @@ water_2_angvel_zero_002.inp 2 nh3-meta-0.inp 2 nh3-meta-1.inp 2 nh3-meta-2.inp 2 5e-11 -nh3-meta-3.inp 2 -nh3-meta-4.inp 2 +nh3-meta-3.inp 2 8e-12 +nh3-meta-4.inp 2 1e-11 #new colvar c60_pl_pl_angl1_restr.inp 2 c60_pl_pl_angl2_restr.inp 2 #METADYN LANGEVIN ON COLVARS c60_meta_lagr.inp 2 #Reaction path Colvar -2gly_mtd_rp_dp_rmsd.inp 2 -2gly_mtd_rprmsd.inp 2 -2gly_mtd_dprmsd.inp 2 +2gly_mtd_rp_dp_rmsd.inp 2 7e-12 +2gly_mtd_rprmsd.inp 2 7e-12 +2gly_mtd_dprmsd.inp 2 7e-12 diff --git a/tests/Fist/regtest-12/TEST_FILES b/tests/Fist/regtest-12/TEST_FILES index ad06a44333..176be37c8c 100644 --- a/tests/Fist/regtest-12/TEST_FILES +++ b/tests/Fist/regtest-12/TEST_FILES @@ -14,7 +14,7 @@ H2O-fixd-rest-2.inp 2 H2O-restraint_1.inp 2 H2O-restraint_2.inp 2 # Constrained FIXED_ATOMS + other kinds of contraints -ethene_colv3.inp 2 +ethene_colv3.inp 2 8e-10 nh3_4x6_fixd.inp 2 water_3_g3x3_fxd.inp 2 #bug fix for nonbonded14 diff --git a/tests/Fist/regtest-2/TEST_FILES b/tests/Fist/regtest-2/TEST_FILES index b0d7dca2bb..dd9c731073 100644 --- a/tests/Fist/regtest-2/TEST_FILES +++ b/tests/Fist/regtest-2/TEST_FILES @@ -23,5 +23,5 @@ nacl_wat.inp 2 #Stress Tensor automatic debug H2O-ST_debug.inp 42 4e-04 #new colvars (position diagonal and cross term) -H2O-32_SPME_fixed_clv.inp 2 +H2O-32_SPME_fixed_clv.inp 2 2e-12 H2O-32_SPME_fixed_cross_clv.inp 2 diff --git a/tests/Fist/regtest-3/TEST_FILES b/tests/Fist/regtest-3/TEST_FILES index 01716b5aee..6140d98f4e 100644 --- a/tests/Fist/regtest-3/TEST_FILES +++ b/tests/Fist/regtest-3/TEST_FILES @@ -23,7 +23,7 @@ NaCl-H2O.inp 2 water_2_TS.inp 25 water_2_TS_CG.inp 25 argon.inp 25 -2d_pot.inp 25 +2d_pot.inp 25 1e-06 #amber files ace_ala_nme.inp 7 ace_ala_nme-ambconn.inp 7 diff --git a/tests/Fist/regtest-4/TEST_FILES b/tests/Fist/regtest-4/TEST_FILES index 85107a51b2..eab147a4e6 100644 --- a/tests/Fist/regtest-4/TEST_FILES +++ b/tests/Fist/regtest-4/TEST_FILES @@ -6,11 +6,11 @@ nh3-meta-ref.inp 0 nh3-meta-ref2.inp 0 nh3-meta-2.inp 2 #collective constraint both for nve and npt -ethene_colv0.inp 2 -ethene_colv1.inp 2 -ethene_colv1_npt.inp 2 -ethene_colv2.inp 2 -ethene_colv2_npt.inp 2 +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 2e-11 # # test restraints here # flexible partitioning @@ -32,7 +32,7 @@ nh3-restraint-fixd.inp 2 # # testing loops in topology loop.inp 2 -pentadiene.inp 2 +pentadiene.inp 2 6e-12 cyhex.inp 2 cycbut.inp 2 # testing cp_units @@ -45,7 +45,7 @@ H2O-2-multi-pw.inp 2 # AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree # see the h2o2_amber.inp for comments h2o2_amber.inp 2 -gly_amber.inp 2 +gly_amber.inp 2 3e-12 mol_amber.inp 2 #RESPA_TEST acn_respa.inp 2 @@ -58,15 +58,15 @@ nh3_wat-restraint-fixd-4.inp 7 nh3_bfgs.inp 7 nh3_bfgs_r.inp 7 #Growth constraints -ethene_colv1_growth.inp 2 -ethene_colv1_growth_lim.inp 2 +ethene_colv1_growth.inp 2 7e-10 +ethene_colv1_growth_lim.inp 2 8e-10 #combo restraint/constraint H2O-restraint_2.inp 2 H2O-restraint_2r.inp 2 9e-12 #Multiple Walkers nh3-meta-walks_1.inp 2 nh3-meta-walks_2.inp 2 -nh3-meta-walks_1r.inp 2 -nh3-meta-walks_2r.inp 2 2e-10 +nh3-meta-walks_1r.inp 2 4e-12 +nh3-meta-walks_2r.inp 2 7e-10 #Combine_colvar H2O-meta-combine.inp 2 diff --git a/tests/Fist/regtest-5/TEST_FILES b/tests/Fist/regtest-5/TEST_FILES index 30eff30624..78535a5ee5 100644 --- a/tests/Fist/regtest-5/TEST_FILES +++ b/tests/Fist/regtest-5/TEST_FILES @@ -19,12 +19,12 @@ N3dye_vib_restart_vec.inp 18 N3dye_vib_restart_vec4.inp 18 #new linear scaling/fastest/more robust topology generator JAC_gen.inp 2 -arginine.inp 2 +arginine.inp 2 4e-11 arginine0.inp 2 arginine_crossC.inp 2 #new reordering algorithm water_reord.inp 2 -phenobenz.inp 2 +phenobenz.inp 2 1e-10 liquid.inp 2 #PSF EXT CHARMM wat125.inp 2 diff --git a/tests/Fist/regtest-6/TEST_FILES b/tests/Fist/regtest-6/TEST_FILES index c5c50b13a4..e5c6344e40 100644 --- a/tests/Fist/regtest-6/TEST_FILES +++ b/tests/Fist/regtest-6/TEST_FILES @@ -14,8 +14,8 @@ Si_tersoff_2.inp 2 Si_tersoff_3.inp 2 C_tersoff.inp 2 # New grouping colvar -ethene_colv1_g.inp 2 -ethene_colv2_g.inp 2 +ethene_colv1_g.inp 2 8e-10 +ethene_colv2_g.inp 2 5e-11 nh3-meta-1_g.inp 2 water_3_ddist_g.inp 2 water_3_dist_g.inp 2 diff --git a/tests/Fist/regtest-8/TEST_FILES b/tests/Fist/regtest-8/TEST_FILES index db1f3cc6b3..98e0ba5d74 100644 --- a/tests/Fist/regtest-8/TEST_FILES +++ b/tests/Fist/regtest-8/TEST_FILES @@ -3,6 +3,6 @@ G87.inp 2 G87_2.inp 2 G96.inp 2 G96_ei_scale.inp 2 -water.inp 2 -water_vel.inp 2 +water.inp 2 9e-12 +water_vel.inp 2 6e-12 water_2.inp 2 diff --git a/tests/NEB/regtest-1/TEST_FILES b/tests/NEB/regtest-1/TEST_FILES index 98afa0f03d..c55377658d 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 4e-13 +2gly_CI-NEB.inp 10 2e-12 2gly_EB-NEB.inp 10 -2gly_IT-NEB.inp 10 +2gly_IT-NEB.inp 10 2e-12 diff --git a/tests/NEB/regtest-2/TEST_FILES b/tests/NEB/regtest-2/TEST_FILES index 86509e2a3f..5f59726670 100644 --- a/tests/NEB/regtest-2/TEST_FILES +++ b/tests/NEB/regtest-2/TEST_FILES @@ -3,7 +3,7 @@ # 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 8e-13 +2gly_DIIS-OEP-NEB.inp 10 3e-11 2gly_DIIS-NEB.inp 10 3e-14 2gly_DIIS-SD-NEB.inp 10 2e-11 2gly_DIIS-SD-2.inp 10 4e-10 diff --git a/tests/NEB/regtest-3/TEST_FILES b/tests/NEB/regtest-3/TEST_FILES index cffaa3d0f6..98fa1d9307 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 -2gly_IT-NEB-res.inp 10 1E-13 +2gly_IT-NEB.inp 10 2e-12 +2gly_IT-NEB-res.inp 10 2e-12 diff --git a/tests/Pimd/TEST_FILES b/tests/Pimd/TEST_FILES index 293f991295..5ce86ed90c 100644 --- a/tests/Pimd/TEST_FILES +++ b/tests/Pimd/TEST_FILES @@ -9,7 +9,7 @@ h2o_pint_qs_nose_restart.inp 9 he32_only.inp 40 he32_only_restart.inp 40 water-in-helium.inp 9 3e-14 -water-in-helium-restart.inp 9 +water-in-helium-restart.inp 9 6e-14 w512_pint_nose.inp 9 3e-14 w512_pint_gle.inp 9 1E-13 centroid_velocity_init.inp 9 diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index fdaac0f888..7e4734937c 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -19,7 +19,7 @@ C11H24-qmmm-gauss-0.inp 7 sio2-qmmm-gauss-1.inp 1 sio2-qmmm-gauss-2.inp 1 sio2-qmmm-gauss-3.inp 1 -constr.inp 7 +constr.inp 7 7e-12 # different parallel scheme C4H10-qmmm-gauss-12.inp 1 1E-13 # hbonds selective constraints on QM and MM subsystems diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES b/tests/QMMM/QS/regtest-4/TEST_FILES index 3e9787af18..22c7eff18c 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES +++ b/tests/QMMM/QS/regtest-4/TEST_FILES @@ -5,12 +5,12 @@ # for details see cp2k/tools/do_regtest #Periodic calculation crys_per_qmmm.inp 1 -crys_per_qmmm_anal.inp 1 7e-12 -crys_per_qmmm_spln.inp 1 9e-12 +crys_per_qmmm_anal.inp 1 4e-11 +crys_per_qmmm_spln.inp 1 3e-11 # none calculation + periodic -> switch off periodic crys_per_qmmm_none.inp 1 # check zero of the potential for charged QM systems acn-qmmm-re.inp 1 4e-13 # check a qm/mm nasty topology -acn-conn-1.inp 1 3e-12 +acn-conn-1.inp 1 2e-10 wat_nacl.inp 11 diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES b/tests/QMMM/QS/regtest-gapw/TEST_FILES index a8001b4729..7388ac15c4 100644 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES +++ b/tests/QMMM/QS/regtest-gapw/TEST_FILES @@ -5,6 +5,6 @@ # for details see cp2k/tools/do_regtest # QM/MM C11H24-qmmmgapwall-gauss-0.inp 1 -C11H24-qmmmgapw-gauss-0.inp 7 +C11H24-qmmmgapw-gauss-0.inp 7 7e-12 H2O-qmmm-gapw-fdbg.inp 1 H2O-qmmm-hfx.inp 2 diff --git a/tests/QS/regtest-admm-1/TEST_FILES b/tests/QS/regtest-admm-1/TEST_FILES index 734a5cfa2d..c7d584a977 100644 --- a/tests/QS/regtest-admm-1/TEST_FILES +++ b/tests/QS/regtest-admm-1/TEST_FILES @@ -1,7 +1,7 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-BP-MO_DIAG.inp 1 -CH3-BP-MO_NO_DIAG.inp 1 -CH3-BP-NONE.inp 1 +CH3-BP-MO_DIAG.inp 1 4e-14 +CH3-BP-MO_NO_DIAG.inp 1 3e-14 +CH3-BP-NONE.inp 1 6e-14 CH3-BP-NONE_OT_OFF.inp 1 diff --git a/tests/QS/regtest-admm-2/TEST_FILES b/tests/QS/regtest-admm-2/TEST_FILES index c59be51691..b0cb986f3b 100644 --- a/tests/QS/regtest-admm-2/TEST_FILES +++ b/tests/QS/regtest-admm-2/TEST_FILES @@ -1,6 +1,6 @@ -CH3-BP-CAUCHY_SUBSPACE.inp 1 +CH3-BP-CAUCHY_SUBSPACE.inp 1 3e-14 CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 -CH3-BP-CAUCHY.inp 1 +CH3-BP-CAUCHY.inp 1 3e-14 CH3-BP-CAUCHY_OT_OFF.inp 1 CH4-BP-MO_DIAG.inp 1 6e-14 CH4-BP-MO_NO_DIAG.inp 1 6e-14 diff --git a/tests/QS/regtest-bs/TEST_FILES b/tests/QS/regtest-bs/TEST_FILES index f5083c570a..9edfb7180c 100644 --- a/tests/QS/regtest-bs/TEST_FILES +++ b/tests/QS/regtest-bs/TEST_FILES @@ -5,6 +5,6 @@ # for details see cp2k/tools/do_regtest # tests simmetry breaking in initialization for spin polarized systems cu2cl6_m1_std.inp 1 7e-12 -cu2cl6_m3_std.inp 1 1E-11 -cu2cl6_m1_clp6cud9.inp 1 1E-13 +cu2cl6_m3_std.inp 1 5e-11 +cu2cl6_m1_clp6cud9.inp 1 2e-13 cu2cl6_m3_clp6cud9.inp 1 diff --git a/tests/QS/regtest-dft-vdw-corr/TEST_FILES b/tests/QS/regtest-dft-vdw-corr/TEST_FILES index f6fa7aa475..dd6968e82f 100644 --- a/tests/QS/regtest-dft-vdw-corr/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr/TEST_FILES @@ -3,7 +3,7 @@ # 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 -ch4-ch4-gpw-vdw.inp 11 3e-14 +ch4-ch4-gpw-vdw.inp 11 7e-14 # dftd2_t1.inp 33 dftd2_t2.inp 33 diff --git a/tests/QS/regtest-dm-ls-scf/TEST_FILES b/tests/QS/regtest-dm-ls-scf/TEST_FILES index 54ae81ee53..294a27a870 100644 --- a/tests/QS/regtest-dm-ls-scf/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf/TEST_FILES @@ -21,12 +21,12 @@ ace_ala_nme_pm6_03.inp 11 ace_ala_nme_pm6_04.inp 11 ace_ala_nme_pm6_05.inp 11 ace_ala_nme_pm6_06.inp 11 -ace_ala_nme_pm6_07.inp 11 3e-08 -ace_ala_nme_pm6_08.inp 11 3e-08 -ace_ala_nme_pm6_09.inp 11 3e-08 -ace_ala_nme_pm6_10.inp 11 1e-07 -ace_ala_nme_pm6_11.inp 11 1e-07 -ace_ala_nme_pm6_12.inp 11 1e-07 +ace_ala_nme_pm6_07.inp 11 1e-07 +ace_ala_nme_pm6_08.inp 11 2e-07 +ace_ala_nme_pm6_09.inp 11 2e-07 +ace_ala_nme_pm6_10.inp 11 5e-07 +ace_ala_nme_pm6_11.inp 11 5e-07 +ace_ala_nme_pm6_12.inp 11 5e-07 H2O-32-dftb-trs4.inp 11 H2O-32-dftb-ls-5.inp 11 H2O-32-dftb-ls-6.inp 11 diff --git a/tests/QS/regtest-gapw-1/TEST_FILES b/tests/QS/regtest-gapw-1/TEST_FILES index 3ff722e16b..a21c974072 100644 --- a/tests/QS/regtest-gapw-1/TEST_FILES +++ b/tests/QS/regtest-gapw-1/TEST_FILES @@ -5,10 +5,10 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL #XAS -CO.inp 1 -CO_xastphh.inp 1 -CO_xastphh_r.inp 1 -CO_xastpfh.inp 1 +CO.inp 1 8e-14 +CO_xastphh.inp 1 1e-13 +CO_xastphh_r.inp 1 5e-14 +CO_xastpfh.inp 1 6e-14 # density mixing c8_pmix_gapw_all.inp 1 3e-04 c8_pmix_gapw_all_xashh.inp 1 1e-04 diff --git a/tests/QS/regtest-gapw-2/TEST_FILES b/tests/QS/regtest-gapw-2/TEST_FILES index 533ef25cb8..516d3aad88 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES +++ b/tests/QS/regtest-gapw-2/TEST_FILES @@ -11,4 +11,4 @@ NO2-ROKS.inp 1 C-levelshift.inp 1 1e-13 # Check restart for nmo = 0 H2-pbe-restart-run.inp 1 3e-14 -H2-pbe-restart-rerun.inp 1 +H2-pbe-restart-rerun.inp 1 3e-14 diff --git a/tests/QS/regtest-gapw-3/TEST_FILES b/tests/QS/regtest-gapw-3/TEST_FILES index 4c28ca5b39..da7e54cd43 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 4e-13 +CO.inp 1 8e-14 CO_xastpxhh.inp 1 1e-10 -CO_xastpval.inp 1 6e-12 +CO_xastpval.inp 1 3e-11 CO_xastpxhh_loclist.inp 1 3e-10 diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES index 55e5cbd315..599152fea0 100644 --- a/tests/QS/regtest-gapw-4/TEST_FILES +++ b/tests/QS/regtest-gapw-4/TEST_FILES @@ -17,7 +17,7 @@ Ne-BP.inp 1 H2O_gpw_full_gapw.inp 1 3e-14 H2O_Onopaw.inp 1 2e-14 H2O_allnopaw.inp 1 -H2O_Hnopaw_pp.inp 1 1E-13 +H2O_Hnopaw_pp.inp 1 3e-13 H_hf_gapw_forcepaw.inp 1 H_hf_gapw_nopaw.inp 1 H_hf_gapw_nopaw_full.inp 1 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index 7c581938a6..b7c18523bc 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -13,7 +13,7 @@ H2O-gapwxc-gth.inp 1 # test with presence of soft S H2S-gapw.inp 1 # tests GAPW 6-311++G(3df,3pd) -HF_gapw_all_LB.inp 1 8e-14 +HF_gapw_all_LB.inp 1 4e-13 # tests GAPW 6-311++G(3df,3pd) and LSD OF_gapw_all_lsd_LB.inp 1 # keep special case alive @@ -33,7 +33,7 @@ Be_GAPW.inp 1 7e-14 Na_atom.inp 1 2e-13 # h2o_dist.inp 1 -H2S-gapw-gop.inp 1 3e-14 +H2S-gapw-gop.inp 1 7e-14 H2S-gapw-ot.inp 1 H2S-gapw-gop-ot.inp 1 2e-14 # XRD total density output to file diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index e24d738a8e..a5dd37f6c0 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -8,7 +8,7 @@ H+.inp 1 H+.TI.inp 1 He2H-.inp 1 # Bloechl decoupling technique -H+-bloechl.inp 1 +H+-bloechl.inp 1 5e-12 He2H-bloechl-md.inp 1 7e-12 He2H-bloechl.inp 1 4e-12 H2O-bloechl.inp 1 2e-14 @@ -40,7 +40,7 @@ H-ROKS.inp 1 N-ROKS.inp 1 O2-ROKS.inp 1 # Onsager Model -H+solv1.inp 1 +H+solv1.inp 1 1e-12 H2O-solv.inp 1 #XC_FUN NONE H2O-xc_none.inp 1 diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index b6c74b880c..367968a108 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -38,7 +38,7 @@ H2O_wavelet_free.inp 1 H2O_wavelet_free2.inp 1 H2O_wavelet_XZ.inp 1 #function to compute splined values - distributed grids -NO2-EFG-1.inp 19 1E-12 +NO2-EFG-1.inp 19 5e-12 H2O-8.inp 1 H2O-9.inp 1 # a system with a very small (1x1) KS matrix @@ -50,7 +50,7 @@ basis_none_2.inp 1 2e-14 cell-1.inp 7 cell-2.inp 7 #multiple ddapc restraints -He3_multi_ddapc.inp 1 1E-10 +He3_multi_ddapc.inp 1 3e-09 #many added MOS with LSD N.inp 1 N_notfixedMM.inp 1 diff --git a/tests/QS/regtest-gpw-8/TEST_FILES b/tests/QS/regtest-gpw-8/TEST_FILES index 7e953452c7..48c7473368 100644 --- a/tests/QS/regtest-gpw-8/TEST_FILES +++ b/tests/QS/regtest-gpw-8/TEST_FILES @@ -6,7 +6,7 @@ si8_broy_wc.inp 23 8e-07 si8_broy_wc_crazy.inp 23 1e-12 si8_broy_wc_crazy_ene.inp 23 1E-12 # block Davidson diagonalization -si8_broy_dav_t300.inp 1 1e-12 +si8_broy_dav_t300.inp 1 2e-12 si8_broy_dav_t300_r.inp 1 7e-14 si8_broy_dav_t5000_r.inp 1 7e-11 si8_broy_dav_t300_lsd.inp 1 2e-14 diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES b/tests/QS/regtest-hfx-periodic/TEST_FILES index af1c861a39..b0638bba47 100644 --- a/tests/QS/regtest-hfx-periodic/TEST_FILES +++ b/tests/QS/regtest-hfx-periodic/TEST_FILES @@ -6,7 +6,7 @@ H2O-trunc-auto.inp 1 H2O-coul-0.inp 1 H2O-trunc-auto-md.inp 2 CH3-trunc-auto.inp 1 -CH3-trunc-1.inp 1 2e-14 +CH3-trunc-1.inp 1 9e-14 CH3-trunc-auto-md.inp 2 -CH3-coul-0.inp 1 2e-14 +CH3-coul-0.inp 1 9e-14 h2o-respa.inp 1 diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES index 1e1b13d5d1..343085dd9d 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES +++ b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES @@ -1,9 +1,9 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-HSE06.inp 1 -CH3-PBE0.inp 1 -CH3-PBE0_TC.inp 1 +CH3-HSE06.inp 1 3e-14 +CH3-PBE0.inp 1 4e-14 +CH3-PBE0_TC.inp 1 3e-14 CH4-HSE06.inp 1 6e-14 CH4-PBE0.inp 1 6e-14 CH4-PBE0_TC.inp 1 6e-14 diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES b/tests/QS/regtest-hybrid-2/TEST_FILES index 47a61fba30..7dbcd4a3be 100644 --- a/tests/QS/regtest-hybrid-2/TEST_FILES +++ b/tests/QS/regtest-hybrid-2/TEST_FILES @@ -1,7 +1,7 @@ H2O-hybrid-b3lyp-g03.inp 1 -CH3-hybrid-b3lyp-lsd-g03.inp 1 -CH3-hybrid-handh-lsd.inp 1 -CH3-hybrid-handhlyp-lsd.inp 1 -CH3-hybrid-pbe0-lsd.inp 1 +CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13 +CH3-hybrid-handh-lsd.inp 1 1e-13 +CH3-hybrid-handhlyp-lsd.inp 1 1e-13 +CH3-hybrid-pbe0-lsd.inp 1 1e-13 NE-hybrid-HSE03-lda.inp 1 NE-hybrid-HSE06-lda.inp 1 diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES b/tests/QS/regtest-hybrid-3/TEST_FILES index 0e6df15ef9..6125f0a7ab 100644 --- a/tests/QS/regtest-hybrid-3/TEST_FILES +++ b/tests/QS/regtest-hybrid-3/TEST_FILES @@ -1,7 +1,7 @@ -CH3-hybrid-HSE06-lsd.inp 1 +CH3-hybrid-HSE06-lsd.inp 1 1e-13 H2O-hybrid-b3lyp_shortcut.inp 1 H2O-hybrid-pbe0_shortcut.inp 1 -Li-hybrid-rcam-b3lyp.inp 1 9e-10 +Li-hybrid-rcam-b3lyp.inp 1 4e-09 Ne-hybrid-rcam-b3lyp.inp 1 1e-11 -Li-hybrid-MCY3.inp 1 +Li-hybrid-MCY3.inp 1 4e-14 Ne-hybrid-MCY3.inp 1 5e-13 diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES index 4781cd5050..4f1dd02128 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 +Ne_hybrid-rcam-b3lyp_tc.inp 1 3e-14 Ne-periodic-shortrange.inp 1 diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index d3ed736f88..b1fdcf2858 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -29,9 +29,9 @@ Ar-20.inp 1 Ar-21.inp 1 # OT and occuation H2O-7.inp 1 -H2O-8.inp 1 -H2O-9.inp 1 -H2O-10.inp 1 +H2O-8.inp 1 2e-07 +H2O-9.inp 1 3e-09 +H2O-10.inp 1 2e-10 # OT ASPC H2O-OT-ASPC-1.inp 1 H2O-OT-ASPC-2.inp 1 diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES b/tests/QS/regtest-spin-spin-1/TEST_FILES index faa64e484d..2140c0d0bc 100644 --- a/tests/QS/regtest-spin-spin-1/TEST_FILES +++ b/tests/QS/regtest-spin-spin-1/TEST_FILES @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest ch4-gapw-issc-1.inp 0 -ch4-gapw-issc-2.inp 36 -no-gapw-issc-1.inp 36 4e-10 +ch4-gapw-issc-2.inp 36 1e-13 +no-gapw-issc-1.inp 36 1e-09 nh3-issc-op-1.inp 34 ch4-gapw-issc-pso-1.inp 38 he-polar-1.inp 38 diff --git a/tests/QS/regtest-tddfpt/TEST_FILES b/tests/QS/regtest-tddfpt/TEST_FILES index f44bd378a6..7c3024bda8 100644 --- a/tests/QS/regtest-tddfpt/TEST_FILES +++ b/tests/QS/regtest-tddfpt/TEST_FILES @@ -6,7 +6,7 @@ H2O_tddfpt-s-1.inp 37 H2O_tddfpt-t-1.inp 37 7e-06 NO_tddfpt-s-1.inp 37 -NO_tddfpt-t-1.inp 37 +NO_tddfpt-t-1.inp 37 5e-06 H2O_tddfpt-s-2.inp 37 H2O_tddfpt-t-2.inp 37 NO_tddfpt-t-2.inp 37 diff --git a/tests/SE/regtest-4/TEST_FILES b/tests/SE/regtest-4/TEST_FILES index 70189006a9..cca31f683e 100644 --- a/tests/SE/regtest-4/TEST_FILES +++ b/tests/SE/regtest-4/TEST_FILES @@ -6,7 +6,7 @@ # #Ring Puckering Colvars 4ring1.inp 3 6e-10 -4ring2.inp 3 9e-11 +4ring2.inp 3 5e-10 5ring1.inp 3 1E-13 5ring2.inp 3 1E-13 5ring3.inp 3 1E-13 diff --git a/tests/SE/regtest/TEST_FILES b/tests/SE/regtest/TEST_FILES index 6202b1eec9..b44ac20c44 100644 --- a/tests/SE/regtest/TEST_FILES +++ b/tests/SE/regtest/TEST_FILES @@ -29,7 +29,7 @@ h2po4.inp 3 1e-11 geom.inp 3 b2h6_pm6.inp 3 ch2o_pm6.inp 3 -hcn_pm6.inp 3 +hcn_pm6.inp 3 4e-14 # MNDOd (non-d element) H2O-MNDOD.inp 3 hcl.inp 3 @@ -47,9 +47,9 @@ dimer3.inp 3 3e-13 dimer4.inp 3 1e-12 # GKS INTEGRALS h2o_gks.inp 3 -h2o_gks_p.inp 3 2e-14 +h2o_gks_p.inp 3 4e-14 # GKS INTEGRALS + EWALD -h2o_gks_e.inp 3 +h2o_gks_e.inp 3 3e-14 # SCP ice ice-scp-ewald.inp 3 2e-13 ice-scp-ewald_gks.inp 3 2e-14