From c8a8a61df9faa1f2b78ba7ab610af29c6a658ec0 Mon Sep 17 00:00:00 2001 From: Joost VandeVondele Date: Fri, 11 Sep 2015 06:14:45 +0000 Subject: [PATCH] adjust tol for -mno-sse2 svn-origin-rev: 15876 --- tests/DFTB/regtest-nonscc/TEST_FILES | 10 +++---- tests/DFTB/regtest-scc/TEST_FILES | 34 ++++++++++----------- tests/Fist/regtest-1-3/TEST_FILES | 2 +- tests/Fist/regtest-1-4/TEST_FILES | 4 +-- tests/Fist/regtest-2/TEST_FILES | 2 +- tests/Fist/regtest-4/TEST_FILES | 6 ++-- tests/Fist/regtest-6/TEST_FILES | 2 +- tests/Fist/regtest-excl-R/TEST_FILES | 2 +- tests/NEB/regtest-4/TEST_FILES | 2 +- tests/QS/regtest-almo-2/TEST_FILES | 2 +- tests/QS/regtest-dm-ls-scf-1/TEST_FILES | 8 ++--- tests/QS/regtest-gpw-3/TEST_FILES | 12 ++++---- tests/QS/regtest-gpw-4/TEST_FILES | 10 +++---- tests/QS/regtest-kg/TEST_FILES | 6 ++-- tests/QS/regtest-kp-1/TEST_FILES | 2 +- tests/QS/regtest-lrigpw/TEST_FILES | 2 +- tests/QS/regtest-md-extrap/TEST_FILES | 38 ++++++++++++------------ tests/QS/regtest-md-lgvregion/TEST_FILES | 8 ++--- tests/QS/regtest-nmr-4/TEST_FILES | 2 +- tests/QS/regtest-rtp-2/TEST_FILES | 2 +- tests/SE/regtest-3-2/TEST_FILES | 2 +- 21 files changed, 79 insertions(+), 79 deletions(-) diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES b/tests/DFTB/regtest-nonscc/TEST_FILES index b9f8d3d1cc..ca52184f57 100644 --- a/tests/DFTB/regtest-nonscc/TEST_FILES +++ b/tests/DFTB/regtest-nonscc/TEST_FILES @@ -9,17 +9,17 @@ h2-1.inp 1 1.0E-14 h2-2.inp 1 1.0E-14 -0.70875565358819 h2-3.inp 1 1.0E-14 -0.70875565358819 h2-4.inp 1 3e-14 -0.71042952969308004 -h2o-32_1.inp 1 1.0E-14 -131.08636569540289 -h2o-32_2.inp 1 1.0E-14 -131.07999322329658 -h2o-32_3.inp 1 1.0E-14 -131.07520539767836 -h2o-32_4.inp 1 1.0E-14 -131.07520539722631 +h2o-32_1.inp 1 6e-13 -131.08636569540289 +h2o-32_2.inp 1 4e-13 -131.07999322329658 +h2o-32_3.inp 1 4e-14 -131.07520539767836 +h2o-32_4.inp 1 5e-14 -131.07520539722631 MoS.inp 1 1.0E-14 -2.99616182900092 n2.inp 1 1.0E-14 -4.86560729572791 s2.inp 1 1.0E-14 -4.83731808711857 # atomic properties ch2o_atprop.inp 1 1.0E-14 -5.81281420275335 MoS_atprop.inp 1 1.0E-14 -2.99616182900092 -h2o-32_atprop.inp 1 1.0E-14 -131.08636569540289 +h2o-32_atprop.inp 1 6e-13 -131.08636569540289 # co2_1.inp 1 1.0E-14 -8.55586246566686 co2_2.inp 1 1.0E-14 -8.55586246566686 diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES index 64be976078..555aff0a62 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES +++ b/tests/DFTB/regtest-scc/TEST_FILES @@ -13,11 +13,11 @@ ch2o.inp 1 1.0E-14 ch2o-r.inp 1 1.0E-14 -5.75087391754637 ch2o-p.inp 1 1.0E-14 -5.75087391754637 co.inp 1 1.0E-14 -5.04980895105760 -h2o-1.inp 1 1.0E-14 -130.55615201450678 -h2o-2.inp 1 1.0E-14 -130.54584722120117 -h2o-3.inp 1 1.0E-14 -130.53037829229433 -h2o-4.inp 1 1.0E-14 -130.55615287555833 -h2o.inp 1 1.0E-14 -130.41283728026696 +h2o-1.inp 1 1e-09 -130.55615201450678 +h2o-2.inp 1 3e-09 -130.54584722120117 +h2o-3.inp 1 1e-08 -130.53037829229433 +h2o-4.inp 1 1e-09 -130.55615287555833 +h2o.inp 1 4e-09 -130.41283728026696 h2o_hb_corr.inp 1 1.0E-14 -12.21999177950558 ch2o-ot1.inp 1 2e-14 -5.7581776065727297 ch2o-ot2.inp 1 1.0E-14 -5.60300975790435 @@ -25,15 +25,15 @@ ch2o-ot3.inp 1 1.0E-14 ch2o-ot4.inp 1 1.0E-14 -5.71482283252281 ch2o-ot6.inp 1 1.0E-14 -5.72519022607777 # bug fix for neighborlists -h2o-5.inp 1 1.0E-14 -130.55615201450678 +h2o-5.inp 1 1e-09 -130.55615201450678 # first check for LSD test-lsd.inp 1 4e-14 -5.75878702495205 # atomic properties fa_atprop.inp 1 1.0E-14 -5.75463073188988 fa2_atprop.inp 1 1.0E-14 -5.75087391754637 -h2o_atprop.inp 1 1.0E-14 -130.55524725908725 +h2o_atprop.inp 1 3e-09 -130.55524725908725 # MD properties -h2o_md.inp 1 1.0E-14 -130.43412437998944 +h2o_md.inp 1 5e-09 -130.43412437998944 # Ehrenfest and RTP h2o_emd.inp 1 1.0E-14 -4.0652275957 h2o_rtp.inp 1 1.0E-14 -4.0655286107 @@ -42,17 +42,17 @@ c2h2_emd_mix.inp 1 5e-11 h2o_hb_corr_1.inp 1 1.0E-14 -12.21999177950558 h2o_hb_corr_2.inp 1 1.0E-14 -12.22941399481958 # Dispersion -h2o_disp1.inp 1 1.0E-14 -130.41283728026696 -h2o_disp2.inp 1 1.0E-14 -130.75741209724970 -h2o_disp3.inp 1 1.0E-14 -130.76472793745498 +h2o_disp1.inp 1 4e-09 -130.41283728026696 +h2o_disp2.inp 1 4e-09 -130.75741209724970 +h2o_disp3.inp 1 3e-09 -130.76472793745498 # DFTB3 -h2o-6.inp 1 1.0E-14 -131.25213795632621 -h2o-7.inp 1 1.0E-14 -131.26425805025826 +h2o-6.inp 1 4e-09 -131.25213795632621 +h2o-7.inp 1 1e-08 -131.26425805025826 # Properties stress -h2o-atprop1.inp 1 1.0E-14 -130.77689031535715 -h2o-atprop2.inp 1 1.0E-14 -131.67997131801212 -h2o-atprop3.inp 1 1.0E-14 -131.33363546896408 +h2o-atprop1.inp 1 4e-09 -130.77689031535715 +h2o-atprop2.inp 1 8e-09 -131.67997131801212 +h2o-atprop3.inp 1 8e-09 -131.33363546896408 # c_kp1.inp 1 1.0E-14 -13.76936383448730 -c_kp2.inp 1 1.0E-14 -13.76818484135228 +c_kp2.inp 1 7e-14 -13.76818484135228 #EOF diff --git a/tests/Fist/regtest-1-3/TEST_FILES b/tests/Fist/regtest-1-3/TEST_FILES index 132da5861d..a5ff6f6390 100644 --- a/tests/Fist/regtest-1-3/TEST_FILES +++ b/tests/Fist/regtest-1-3/TEST_FILES @@ -25,7 +25,7 @@ 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 1.0E-14 -1.023163702783028 -multipole_ch_qu.dbg_f_rec.inp 11 6e-13 -1.084720514104845 +multipole_ch_qu.dbg_f_rec.inp 11 2e-12 -1.084720514104845 multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368 multipole_charge.dbg_f_real.inp 11 8e-14 -0.44554830102055099 multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337 diff --git a/tests/Fist/regtest-1-4/TEST_FILES b/tests/Fist/regtest-1-4/TEST_FILES index 2ffc99548a..53cb50444f 100644 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ b/tests/Fist/regtest-1-4/TEST_FILES @@ -6,7 +6,7 @@ multipole_dipole.dbg_f_real.inp 11 1.0E-14 multipole_dipole.dbg_f_rec.inp 11 6e-13 -0.38754686934573401 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 6e-13 -1.0264752856214729 +multipole_quadrupole.dbg_f_rec.inp 11 1e-12 -1.0264752856214729 # deca_ala_avg2.inp 2 1.0E-14 -1.04640393141 deca_ala_noavg.inp 2 1.0E-14 -1.0361509045299999 @@ -15,7 +15,7 @@ multipole_ch_dip.dbg_st.inp 42 1.0E-14 multipole_ch_dip_qu.dbg_st.inp 42 6e-03 3.6300000000000001e-08 multipole_ch_qu.dbg_st.inp 42 4e-03 5.1399999999999997e-08 multipole_charge.dbg_st.inp 42 1.0E-14 0.0000000017 -multipole_dip_qu.dbg_st.inp 42 1.0E-14 0.0000000326 +multipole_dip_qu.dbg_st.inp 42 6e-03 0.0000000326 multipole_dipole.dbg_st.inp 42 1.0E+00 0.0000000107 multipole_quadrupole.dbg_st.inp 42 7e-03 5.7900000000000002e-08 # charge array diff --git a/tests/Fist/regtest-2/TEST_FILES b/tests/Fist/regtest-2/TEST_FILES index cddd8ac21d..6051e75d6c 100644 --- a/tests/Fist/regtest-2/TEST_FILES +++ b/tests/Fist/regtest-2/TEST_FILES @@ -21,7 +21,7 @@ H2O-32_SPME_fixed.inp 2 1.0E-14 - H2O-32_SPME_fixed_mol.inp 2 1.0E-14 -0.629346529701E+00 nacl_wat.inp 2 1.0E-14 -0.911029622425E+01 #Stress Tensor automatic debug -H2O-ST_debug.inp 42 2e-03 1.9802000000000001e-06 +H2O-ST_debug.inp 42 4e-03 1.9802000000000001e-06 #new colvars (position diagonal and cross term) H2O-32_SPME_fixed_clv.inp 2 5e-12 -8.0220274432699995e-05 H2O-32_SPME_fixed_cross_clv.inp 2 1.0E-14 -0.452324222648E-02 diff --git a/tests/Fist/regtest-4/TEST_FILES b/tests/Fist/regtest-4/TEST_FILES index c21cf7af27..47fed01bdf 100644 --- a/tests/Fist/regtest-4/TEST_FILES +++ b/tests/Fist/regtest-4/TEST_FILES @@ -9,8 +9,8 @@ nh3-meta-2.inp 2 1.0E-14 ethene_colv0.inp 2 8e-10 0.0064638931085700003 ethene_colv1.inp 2 8e-10 0.0064656266809200004 ethene_colv1_npt.inp 2 4e-09 0.00171895688846 -ethene_colv2.inp 2 5e-11 0.017674386846599999 -ethene_colv2_npt.inp 2 3e-10 0.0039278397253399997 +ethene_colv2.inp 2 2e-10 0.017674386846599999 +ethene_colv2_npt.inp 2 1e-09 0.0039278397253399997 # # test restraints here # flexible partitioning @@ -45,7 +45,7 @@ H2O-2-multi-pw.inp 2 1.0E-14 - # 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 1.0E-14 0.379102174525E-01 -gly_amber.inp 2 3e-12 -0.734794690516E-02 +gly_amber.inp 2 1e-11 -0.734794690516E-02 mol_amber.inp 2 1.0E-14 -0.785339124023E-02 #RESPA_TEST acn_respa.inp 2 1.0E-14 -0.161228239673E+00 diff --git a/tests/Fist/regtest-6/TEST_FILES b/tests/Fist/regtest-6/TEST_FILES index aa24e6b46e..3391614862 100644 --- a/tests/Fist/regtest-6/TEST_FILES +++ b/tests/Fist/regtest-6/TEST_FILES @@ -15,7 +15,7 @@ Si_tersoff_3.inp 2 1.0E-14 - C_tersoff.inp 2 1.0E-14 -0.971545611681E+02 # New grouping colvar ethene_colv1_g.inp 2 8e-10 0.0064656266809200004 -ethene_colv2_g.inp 2 5e-11 0.017674386846599999 +ethene_colv2_g.inp 2 2e-10 0.017674386846599999 nh3-meta-1_g.inp 2 1.0E-14 0.110355972496E+00 water_3_ddist_g.inp 2 1.0E-14 0.124331490580E-01 water_3_dist_g.inp 2 1.0E-14 -0.146090953012E-03 diff --git a/tests/Fist/regtest-excl-R/TEST_FILES b/tests/Fist/regtest-excl-R/TEST_FILES index 7c2e00d3ec..872ee7e517 100644 --- a/tests/Fist/regtest-excl-R/TEST_FILES +++ b/tests/Fist/regtest-excl-R/TEST_FILES @@ -50,7 +50,7 @@ ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0E-14 ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0E-14 -0.002971661353694 ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0E-14 -0.007197787249416 ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0E-14 -0.005738920750438 -ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0E-14 -0.001426754616104 +ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1e-12 -0.001426754616104 ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0E-14 -0.002885671172000 ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0E-14 -0.017731465537833 ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0E-14 -0.017738173247161 diff --git a/tests/NEB/regtest-4/TEST_FILES b/tests/NEB/regtest-4/TEST_FILES index 0c4d5e2db9..1ad23b4749 100644 --- a/tests/NEB/regtest-4/TEST_FILES +++ b/tests/NEB/regtest-4/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 -NEB-MIXED.inp 10 2e-14 -25.757218922609201 +NEB-MIXED.inp 10 8e-14 -25.757218922609201 2gly_IT-NEB-CV.inp 10 1e-9 -1.7874528752835901 2gly_IT-NEB-CV-res.inp 10 2e-09 -1.79824935465504 UO2-2x2x2-CI-NEB-core-shell.inp 10 1e-11 -462.84379294835571 diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index 3bc12efd0f..33840b3a07 100644 --- a/tests/QS/regtest-almo-2/TEST_FILES +++ b/tests/QS/regtest-almo-2/TEST_FILES @@ -2,5 +2,5 @@ almo-fullx.inp 11 1e-11 -1 almo-no-deloc.inp 11 9e-12 -137.557304851561014 FH-chain.inp 11 3e-10 -98.108319997143496 ion-pair.inp 11 1e-13 -115.006279152672761 -LiF.inp 11 3e-13 -127.53931597060651 +LiF.inp 11 3e-12 -127.53931597060651 #EOF diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES index 785c9b3d68..aba98d941b 100644 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES @@ -1,13 +1,13 @@ H2-big-1.inp 11 2e-13 -27.808422055041142 H2-big-2.inp 11 1e-13 -27.808422055528268 -H2-big-3.inp 11 2e-13 -27.808586398678841 -H2-big-4.inp 11 6e-14 -27.809113704800708 +H2-big-3.inp 11 7e-13 -27.808586398678841 +H2-big-4.inp 11 6e-13 -27.809113704800708 H2-big-5.inp 11 2e-13 -18.233645147453636 H2-big-6.inp 11 2e-13 -18.233645147453636 H2-big-7.inp 11 2e-13 -27.808422055041142 H2-big-8.inp 11 2e-13 -27.808422055041142 -H2-big-9.inp 11 2e-13 -27.808395635731472 -H2-big-10.inp 11 1e-07 -27.86156878152865 +H2-big-9.inp 11 2e-12 -27.808395635731472 +H2-big-10.inp 11 2e-07 -27.86156878152865 H2-big-11.inp 11 3e-06 -27.861528192732166 H2-big-12.inp 11 2e-13 -27.808422055041142 H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079 diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index da6fcfecc4..f1de490faf 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -6,10 +6,10 @@ # Martyna-Tuckerman 3D H+.inp 1 3e-11 0.018426233707780001 H+.TI.inp 1 3e-11 0.018426233707780001 -He2H-.inp 1 1e-08 -0.64219584186817003 +He2H-.inp 1 3e-08 -0.64219584186817003 # Bloechl decoupling technique H+-bloechl.inp 1 6e-11 0.018423285333850001 -He2H-bloechl-md.inp 1 2e-11 -0.53855807719486004 +He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004 He2H-bloechl.inp 1 8e-12 -0.33998448719952001 H2O-bloechl.inp 1 1e-13 -17.15579833538235 H2O-bloechl-Spl.inp 1 2e-14 -17.155785426599749 @@ -17,7 +17,7 @@ H2O-bloechl-restraint.inp 1 3e-12 # S**2 CN.inp 4 1.0E-14 0.751382 # testing of distributed rs grids -rsgrid-dist-1.inp 1 4e-14 -1.71460240489808 +rsgrid-dist-1.inp 1 3e-11 -1.71460240489808 #BSSE 2H2O_bsse.inp 5 1.0E-14 -0.000221 2H2O_bsse_r.inp 5 1.0E-14 -0.000221 @@ -42,12 +42,12 @@ N-ROKS.inp 1 2e-13 O2-ROKS.inp 1 1.0E-14 -31.86289250210089 # Onsager Model H+solv1.inp 1 3e-12 -0.10460403923644 -H2O-solv.inp 1 1e-13 -14.76967241568809 -H2O-solv2.inp 1 1e-13 -14.76967241568809 +H2O-solv.inp 1 3e-13 -14.76967241568809 +H2O-solv2.inp 1 3e-13 -14.76967241568809 #XC_FUN NONE H2O-xc_none.inp 1 5e-14 -13.34544335665420 # ghost atom dynamics -dynamics.inp 1 3e-11 -15.53409412609153 +dynamics.inp 1 8e-09 -15.53409412609153 # RESP charges CH3OH.inp 0 # distributed non-ortho grids diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index a132255021..9fcdba71a6 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -23,7 +23,7 @@ H2O-debug-4.inp 1 4e-14 # new colvar C2H4-meta.inp 1 7e-14 -14.34735860769307 # improved atomic_kind -test-pdb.inp 1 4e-14 -115.77996962493103 +test-pdb.inp 1 3e-13 -115.77996962493103 # Spin density DDAP charges H2O+SC.inp 0 # spin restraint @@ -39,7 +39,7 @@ H2O_wavelet_free.inp 1 1e-13 - H2O_wavelet_free2.inp 1 3e-14 -16.582172771025778 H2O_wavelet_XZ.inp 1 1.0E-14 -16.58705134777258 #function to compute splined values - distributed grids -NO2-EFG-1.inp 19 5e-12 0.28952078662756131 +NO2-EFG-1.inp 19 7e-09 0.28952078662756131 H2O-8.inp 1 2e-13 -16.99998000521669 H2O-9.inp 1 2e-13 -17.161512889864429 # a system with a very small (1x1) KS matrix @@ -61,10 +61,10 @@ h2o-diag.inp 1 6e-14 - h2o-diag-sub.inp 1 6e-14 -17.10796281400148 h2o-otdiag-lsd.inp 1 1E-13 -12.439395172921079 #external electrostatic field -H2O-extpot.inp 11 4e-14 -17.140002715561561 +H2O-extpot.inp 11 2e-12 -17.140002715561561 H-extpot.inp 11 1e-12 0.367583149161544 -H2O-analytic_vee.inp 11 4e-14 -17.165089831978857 -H2O-read_cube.inp 11 4e-14 -17.165069594465521 +H2O-analytic_vee.inp 11 3e-12 -17.165089831978857 +H2O-read_cube.inp 11 3e-12 -17.165069594465521 # welltempered metadynamics 2H2O_meta_welltemp.inp 1 2e-14 -34.163021551576243 ND3_meta_welltemp.inp 1 1.0E-14 -11.80921591726063 diff --git a/tests/QS/regtest-kg/TEST_FILES b/tests/QS/regtest-kg/TEST_FILES index fc650085c3..879936209e 100644 --- a/tests/QS/regtest-kg/TEST_FILES +++ b/tests/QS/regtest-kg/TEST_FILES @@ -4,9 +4,9 @@ H2_MD.inp 11 7e-07 -3.154884771619098 H2_MD-2.inp 11 7e-07 -3.1548873963582911 H2_MD-3.inp 11 7e-07 -2.1282196550651968 -H2-libxc.inp 11 5e-14 -3.0639455259826192 -H2-libxc-ot.inp 11 4e-14 -3.0639455258035309 -H2-libxc-diag.inp 11 5e-14 -3.0639455259860058 +H2-libxc.inp 11 4e-07 -3.0639455259826192 +H2-libxc-ot.inp 11 4e-07 -3.0639455258035309 +H2-libxc-diag.inp 11 4e-07 -3.0639455259860058 geo-phase-1.inp 11 5e-07 -2.229647716115335 geo-phase-2.inp 0 H2_KG-1.inp 11 7e-07 -3.0857150864890102 diff --git a/tests/QS/regtest-kp-1/TEST_FILES b/tests/QS/regtest-kp-1/TEST_FILES index 050214287e..009a129b55 100644 --- a/tests/QS/regtest-kp-1/TEST_FILES +++ b/tests/QS/regtest-kp-1/TEST_FILES @@ -7,6 +7,6 @@ c_1.inp 1 1.0E-14 - c_2.inp 1 1.0E-14 -45.679967422369202 c_3.inp 1 2e-14 -45.665857130851158 c_4.inp 1 3e-14 -45.66762355620304 -c_gapw.inp 1 1.0E-14 -302.06068361500655 +c_gapw.inp 1 2e-14 -302.06068361500655 c_gapwxc.inp 1 1.0E-14 -45.665697201182937 #EOF diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index 926e99e406..7f978ac9ee 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -7,7 +7,7 @@ # LRIGPW H2He_tz2p_lri.inp 1 1e-11 -3.8550573128716898 H2_tz2p_lri_diag.inp 1 8e-12 -1.05776908391943 -H2_tz2p_lri_ot.inp 1 9e-12 -1.10263848158573 +H2_tz2p_lri_ot.inp 1 2e-11 -1.10263848158573 O2_opt_lribas.inp 46 1.0E-14 0.0001055025 O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670 O2_debug_ints.inp 0 diff --git a/tests/QS/regtest-md-extrap/TEST_FILES b/tests/QS/regtest-md-extrap/TEST_FILES index 433e774059..8d8477179d 100644 --- a/tests/QS/regtest-md-extrap/TEST_FILES +++ b/tests/QS/regtest-md-extrap/TEST_FILES @@ -3,24 +3,24 @@ # 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 -extrap-1.inp 1 3e-14 -34.297439482884457 -extrap-2.inp 1 3e-14 -34.29743973262724 -extrap-3.inp 1 1.0E-14 -34.29743973259221 +extrap-1.inp 1 7e-08 -34.297439482884457 +extrap-2.inp 1 7e-08 -34.29743973262724 +extrap-3.inp 1 7e-08 -34.29743973259221 extrap-4.inp 1 4e-06 -23.968203720587439 -extrap-5.inp 1 1.0E-14 -34.29743973259221 -extrap-6.inp 1 3e-14 -34.29743996643133 -extrap-7.inp 1 4e-14 -24.76644638274723 -extrap-8.inp 1 1.0E-14 -34.29743818524954 -extrap-9.inp 1 1.0E-14 -34.297439690709957 -extrap-10.inp 1 1.0E-14 -34.29743973259221 -extrap-1-far.inp 1 1.0E-14 -34.037891375210037 -extrap-2-far.inp 1 2e-14 -34.037891355615457 -extrap-3-far.inp 1 3e-14 -34.03789135566709 -extrap-4-far.inp 1 3e-12 -34.037891355665508 -extrap-5-far.inp 1 3e-14 -34.03789135566709 -extrap-6-far.inp 1 8e-14 -34.03789123925006 -extrap-7-far.inp 1 1.0E-14 -34.037891330267698 -extrap-8-far.inp 1 1.0E-14 -34.037891355666268 -extrap-9-far.inp 1 2e-14 -34.037891566935699 -extrap-10-far.inp 1 3e-14 -34.03789135566709 +extrap-5.inp 1 7e-08 -34.29743973259221 +extrap-6.inp 1 7e-08 -34.29743996643133 +extrap-7.inp 1 6e-07 -24.76644638274723 +extrap-8.inp 1 7e-08 -34.29743818524954 +extrap-9.inp 1 7e-08 -34.297439690709957 +extrap-10.inp 1 7e-08 -34.29743973259221 +extrap-1-far.inp 1 4e-07 -34.037891375210037 +extrap-2-far.inp 1 4e-07 -34.037891355615457 +extrap-3-far.inp 1 4e-07 -34.03789135566709 +extrap-4-far.inp 1 4e-07 -34.037891355665508 +extrap-5-far.inp 1 4e-07 -34.03789135566709 +extrap-6-far.inp 1 4e-07 -34.03789123925006 +extrap-7-far.inp 1 4e-07 -34.037891330267698 +extrap-8-far.inp 1 4e-07 -34.037891355666268 +extrap-9-far.inp 1 4e-07 -34.037891566935699 +extrap-10-far.inp 1 4e-07 -34.03789135566709 #EOF diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES b/tests/QS/regtest-md-lgvregion/TEST_FILES index 23190b7850..0b41690009 100644 --- a/tests/QS/regtest-md-lgvregion/TEST_FILES +++ b/tests/QS/regtest-md-lgvregion/TEST_FILES @@ -3,8 +3,8 @@ # 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 -langevin_regions-1.inp 1 4e-14 -34.28350376127468 -langevin_regions-2.inp 1 4e-14 -34.296779972654349 -langevin_regions-3.inp 1 4e-14 -34.28350376127468 -langevin_regions-4.inp 1 3e-14 -34.287272756211649 +langevin_regions-1.inp 1 4e-09 -34.28350376127468 +langevin_regions-2.inp 1 9e-09 -34.296779972654349 +langevin_regions-3.inp 1 4e-09 -34.28350376127468 +langevin_regions-4.inp 1 9e-09 -34.287272756211649 #EOF diff --git a/tests/QS/regtest-nmr-4/TEST_FILES b/tests/QS/regtest-nmr-4/TEST_FILES index 48a12767a5..35f4f4118d 100644 --- a/tests/QS/regtest-nmr-4/TEST_FILES +++ b/tests/QS/regtest-nmr-4/TEST_FILES @@ -11,7 +11,7 @@ he-gapw-no-soft-1.inp 14 1.0E-14 c2h2_list-1.inp 14 7e-04 287.94999999999999 no_list-1.inp 14 1e-01 1057.3900000000001 h2o-no2-selected-states-1.inp 14 2e-03 459.28100000000001 -h2o-no2-selected-states-2.inp 14 2e-03 312.52100000000002 +h2o-no2-selected-states-2.inp 14 2e-01 312.52100000000002 w2_3-selected-states-1.inp 14 9e-04 364.09399999999999 w2_3-selected-states-2.inp 14 2e-02 0.169809E+04 ch4-gapw-restart-1.inp 14 2e-03 0.332896E+03 diff --git a/tests/QS/regtest-rtp-2/TEST_FILES b/tests/QS/regtest-rtp-2/TEST_FILES index bce3ba918d..e8c5b418c4 100644 --- a/tests/QS/regtest-rtp-2/TEST_FILES +++ b/tests/QS/regtest-rtp-2/TEST_FILES @@ -7,7 +7,7 @@ H2-emd_restart.inp 2 1.0E-14 - H2-emd_restart-1.inp 2 1.0E-14 -0.902241027707E+00 H2-rtp_restart.inp 1 1.0E-14 -0.9022396835 H2-rtp_restart-1.inp 1 1.0E-14 -0.9022396836 -H2-rtp-efield.inp 1 1.0E-14 -0.8296879654 +H2-rtp-efield.inp 1 2e-10 -0.8296879654 H2-emd-efield.inp 2 4e-11 -0.894866854822E+00 H2-rtp_ETRS_ARNOLDI.inp 1 1.0E-14 -0.9022396835 H2-emd_ETRS_ARNOLDI.inp 1 1e-10 -17.085427015 diff --git a/tests/SE/regtest-3-2/TEST_FILES b/tests/SE/regtest-3-2/TEST_FILES index 36923ca7c7..6c95760622 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 1.0E-14 O2.inp 11 1.0E-14 -23.350344185743410 H2O-3.inp 11 3e-14 -23.374149178307782 N3-rp_colvar.inp 11 2e-08 -270.21563443117373 -Periclase.inp 11 2e-13 -44.998481897026977 +Periclase.inp 11 6e-06 -44.998481897026977 # dumped KDSO H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433 LM-KSDO.inp 3 4e-14 -5270.2816931625184