From e7b7fe0fc7cf66a1297406898a84b1c1b74f85e4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Thu, 24 Sep 2020 11:13:01 +0200 Subject: [PATCH] Adjust 18 thresholds due to faster collocate general kernel --- tests/QMMM/QS/regtest-1/TEST_FILES | 6 +++--- tests/QMMM/QS/regtest-2-swave/TEST_FILES | 2 +- tests/QMMM/QS/regtest-3/TEST_FILES | 4 ++-- tests/QMMM/QS/regtest-image/TEST_FILES | 2 +- tests/QS/regtest-gpw-3/TEST_FILES | 2 +- tests/QS/regtest-gpw-6-4/TEST_FILES | 2 +- tests/QS/regtest-mp2-4/TEST_FILES | 2 +- tests/QS/regtest-ot-1/TEST_FILES | 2 +- tests/QS/regtest-ot/TEST_FILES | 6 +++--- tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES | 4 ++-- tests/QS/regtest-ri-laplace-mp2/TEST_FILES | 4 ++-- 11 files changed, 18 insertions(+), 18 deletions(-) diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index 868836b52f..999b627333 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -5,7 +5,7 @@ # for details see cp2k/tools/do_regtest # QM/MM Ar-qmmm.inp 1 2e-11 -5.23877205327694 -H2O-qmmm-gauss-1.inp 1 9e-14 -16.70851092184132 +H2O-qmmm-gauss-1.inp 1 2e-13 -16.70851092184132 H2O-qmmm-gauss-2.inp 1 2e-13 -16.86188849951898 H2O-qmmm-gauss-3.inp 1 2e-13 -16.83342020737120 H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947 @@ -13,11 +13,11 @@ H2O-qmmm-gauss-5.inp 1 2e-13 H2O-qmmm-gauss-6.inp 1 2e-13 -16.78375982393304 H2O-qmmm-gauss-7.inp 1 2e-13 -16.89896479548539 H2O-qmmm-gauss-8.inp 1 2e-13 -16.87501328403041 -H2O-qmmm-gauss-9.inp 1 9e-14 -16.69361998788292 +H2O-qmmm-gauss-9.inp 1 2e-13 -16.69361998788292 H2O-qmmm-gauss-10.inp 1 2e-13 -16.76034008277382 H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447 H2O-qmmm-gauss-12.inp 1 2e-13 -16.85836829399367 -H2O-qmmm-gauss-13.inp 1 6e-13 -16.67363982385439 +H2O-qmmm-gauss-13.inp 1 8e-13 -16.67363982385439 H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276 H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448 H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585 diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES index c753680dc5..5fbe5cbdea 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -7,7 +7,7 @@ H2O-qmmm-gauss-14-geep-2.inp 1 2e-12 -12.90734521130708 H2O-qmmm-gauss-14-geep-3.inp 1 2e-12 -12.912834083299121 H2O-qmmm-gauss-14-geep-4.inp 1 2e-12 -12.91058208430419 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-13 -12.94682754743678 +H2O-qmmm-gauss-14-geep-5.inp 1 4e-13 -12.94682754743678 H2O-qmmm-gauss-14-geep-6.inp 1 1e-12 -12.92452860733718 H2O-qmmm-gauss-14-geep-7.inp 1 1e-12 -12.92123918724425 H2O-qmmm-gauss-14-geep-8.inp 1 2e-12 -12.91960951301941 diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index f5253afd92..44e818139c 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -4,7 +4,7 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM links -C4H10-qmmm-gauss-0.inp 1 4e-14 -27.99541166137045 +C4H10-qmmm-gauss-0.inp 1 5e-14 -27.99541166137045 C4H10-qmmm-gauss-1.inp 1 5e-14 -27.99615935897715 C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760 C4H10-qmmm-gauss-3.inp 1 2e-13 -16.28646466174783 @@ -24,7 +24,7 @@ constr.inp 7 7e-12 - C4H10-qmmm-gauss-12.inp 1 2E-13 -14.20640099562919 # hbonds selective constraints on QM and MM subsystems constr_hb_mm.inp 1 2e-13 -30.72831524249530 -constr_hb_qm.inp 1 8e-14 -30.55019251858206 +constr_hb_qm.inp 1 9e-14 -30.55019251858206 #constraints water_3_dist.inp 2 1.0E-14 -0.171314409828E+02 #EOF diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES b/tests/QMMM/QS/regtest-image/TEST_FILES index c358e509f6..501794bcb7 100644 --- a/tests/QMMM/QS/regtest-image/TEST_FILES +++ b/tests/QMMM/QS/regtest-image/TEST_FILES @@ -8,5 +8,5 @@ Cu-H2-qmmm-image-1.inp 1 4e-12 Cu-H2-qmmm-image-1-gpw.inp 1 4e-12 -1.11673069976103 Cu-H2-qmmm-image-2.inp 1 4e-12 -1.15440438005054 Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121 -Cu-H2-qmmm-image-4.inp 1 1e-13 -1.11520145054562 +Cu-H2-qmmm-image-4.inp 1 2e-13 -1.11520145054562 #EOF diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index ca230232a8..313f26ea97 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -10,7 +10,7 @@ He2H-.inp 1 3e-08 -0 # Bloechl decoupling technique H+-bloechl.inp 1 6e-11 0.018423285333850001 He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004 -He2H-bloechl.inp 1 8e-12 -0.33998448719952001 +He2H-bloechl.inp 1 9e-12 -0.33998448719952001 H2O-bloechl.inp 1 2e-13 -17.15579833528768 H2O-bloechl-Spl.inp 1 3e-13 -17.15578542650509 H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES index 869d09675c..82b73d9131 100644 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES @@ -2,7 +2,7 @@ c8_kerker_gapw.inp 1 5e-14 # c8_broy.inp 1 2e-13 -43.77621008751571 c8_broy_gop.inp 1 9e-07 -44.221327896913358 -c8_broy_gapw.inp 1 4e-14 -41.31719460954863 +c8_broy_gapw.inp 1 5e-14 -41.31719460954863 c8_broy_gapw_gop.inp 1 1E-6 -41.827392396518212 # NLCC corrected pseudos with forces Ne_nlcc_md.inp 1 2e-13 -70.152540242702045 diff --git a/tests/QS/regtest-mp2-4/TEST_FILES b/tests/QS/regtest-mp2-4/TEST_FILES index 7bd320a17c..4b32a4f48c 100644 --- a/tests/QS/regtest-mp2-4/TEST_FILES +++ b/tests/QS/regtest-mp2-4/TEST_FILES @@ -1,3 +1,3 @@ -H2O_NO_HFX.inp 11 8e-14 -17.253519557463612 +H2O_NO_HFX.inp 11 9e-14 -17.253519557463612 H2O_ADMM_MP2.inp 11 2e-11 -17.098151921486696 #EOF diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index 9be5ccbc25..aae38c16ce 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -48,7 +48,7 @@ H2O-bs_input.inp 1 4e-14 H2O-broyden-1.inp 1 3e-14 -17.16150836032286 H2O-broyden-2.inp 1 2e-05 -17.160495479573299 #inverse_update_preconditioner solve -H2O-inverse_up.inp 1 1.0E-14 -17.14017488222629 +H2O-inverse_up.inp 1 2e-14 -17.14017488222629 #magnetic dipole moment H2O-magnetic.inp 17 1.0E-14 0.00000000 #EOF diff --git a/tests/QS/regtest-ot/TEST_FILES b/tests/QS/regtest-ot/TEST_FILES index e958fe6dbd..c8eddee384 100644 --- a/tests/QS/regtest-ot/TEST_FILES +++ b/tests/QS/regtest-ot/TEST_FILES @@ -41,9 +41,9 @@ He_a_xyz.inp 1 9e-14 - He_a_xz.inp 1 1e-13 -2.79892418663782 He_a_yz.inp 1 1e-13 -2.7989241866378198 He_a_xy.inp 1 1e-13 -2.79892418663782 -He_a_x.inp 1 8e-14 -2.79892988624903 -He_a_y.inp 1 8e-14 -2.79892988624903 -He_a_z.inp 1 8e-14 -2.79892988624903 +He_a_x.inp 1 2e-13 -2.79892988624903 +He_a_y.inp 1 2e-13 -2.79892988624903 +He_a_z.inp 1 2e-13 -2.79892988624903 # DOS H2O-geo-dos-1.inp 1 5e-14 -17.11090886164507 H2O-geo-dos-2.inp 1 5e-14 -17.11090886164507 diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES index d2640873f3..6342a41cce 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES +++ b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES @@ -1,4 +1,4 @@ RI_laplace_cubic_MP2_H2O.inp 11 2e-13 -17.006591086720139 -RI_laplace_cubic_MP2_CH3.inp 11 9e-14 -7.262098964944706 -RI_laplace_cubic_MP2_CH3_svd.inp 11 8e-14 -7.262098964944653 +RI_laplace_cubic_MP2_CH3.inp 11 1e-13 -7.262098964944706 +RI_laplace_cubic_MP2_CH3_svd.inp 11 9e-14 -7.262098964944653 #EOF diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES index 1df44645c8..5018dc5810 100644 --- a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES @@ -1,4 +1,4 @@ RI_laplace_MP2_H2O.inp 11 1e-13 -17.005053920483377 -RI_laplace_MP2_CH3.inp 11 8e-14 -7.261764758834913 -RI_laplace_MP2_CH3_svd.inp 11 8e-14 -7.261748732493408 +RI_laplace_MP2_CH3.inp 11 1e-13 -7.261764758834913 +RI_laplace_MP2_CH3_svd.inp 11 1e-13 -7.261748732493408 #EOF