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Adjust 18 thresholds due to faster collocate general kernel
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@oschuett
oschuett committed Sep 24, 2020
1 parent 50e47f6 commit e7b7fe0
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Showing 11 changed files with 18 additions and 18 deletions.
6 changes: 3 additions & 3 deletions tests/QMMM/QS/regtest-1/TEST_FILES
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Expand Up @@ -5,19 +5,19 @@
# 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
H2O-qmmm-gauss-5.inp 1 2e-13 -16.86188849951898
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
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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-2-swave/TEST_FILES
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions tests/QMMM/QS/regtest-3/TEST_FILES
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Expand Up @@ -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
Expand All @@ -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
2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-image/TEST_FILES
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Expand Up @@ -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
2 changes: 1 addition & 1 deletion tests/QS/regtest-gpw-3/TEST_FILES
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion tests/QS/regtest-gpw-6-4/TEST_FILES
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-4/TEST_FILES
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@@ -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
2 changes: 1 addition & 1 deletion tests/QS/regtest-ot-1/TEST_FILES
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Expand Up @@ -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
6 changes: 3 additions & 3 deletions tests/QS/regtest-ot/TEST_FILES
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES
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@@ -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
4 changes: 2 additions & 2 deletions tests/QS/regtest-ri-laplace-mp2/TEST_FILES
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@@ -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

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