diff --git a/tests/Fist/regtest-4/TEST_FILES b/tests/Fist/regtest-4/TEST_FILES index 8b9c477009..c21cf7af27 100644 --- a/tests/Fist/regtest-4/TEST_FILES +++ b/tests/Fist/regtest-4/TEST_FILES @@ -70,5 +70,5 @@ nh3-meta-walks_1r.inp 2 4e-12 0.0 nh3-meta-walks_2r.inp 2 7e-10 0.014663352649999999 #Combine_colvar H2O-meta-combine.inp 2 3e-02 0.00104137484729 -lewis.inp 11 7e-10 -25.423499443424980 +lewis.inp 11 7e-10 -25.423499443424980 #EOF diff --git a/tests/Fist/regtest-7-1/TEST_FILES b/tests/Fist/regtest-7-1/TEST_FILES index 35c418b559..e8c57119b0 100644 --- a/tests/Fist/regtest-7-1/TEST_FILES +++ b/tests/Fist/regtest-7-1/TEST_FILES @@ -53,7 +53,7 @@ uo2_shell_nve_zbl.inp 2 1.0E-14 - uo2_shell_nve_cascade.inp 2 1.0E-14 -0.118497693908E+03 # Geometry optimisation for core-shell model UO2-4x4x4-core-forces.inp 43 1.0E-14 0 -UO2-4x4x4-core-shell-debug.inp 42 3e+00 +UO2-4x4x4-core-shell-debug.inp 42 3e+00 4.6877e-06 UO2-4x4x4-shell-forces.inp 44 1.0E-14 0 # Automatic fitting of the BUCK4RANGES polynomials UO2-4x4x4-autofit.inp 11 1E-12 -948.24095020004961 diff --git a/tests/LIBTEST/TEST_FILES b/tests/LIBTEST/TEST_FILES index 2e4a6bf9e5..e24c29e568 100644 --- a/tests/LIBTEST/TEST_FILES +++ b/tests/LIBTEST/TEST_FILES @@ -14,16 +14,16 @@ eig.inp 0 dbcsr_mm_blas.inp 0 dbcsr_multistack.inp 0 dbcsr_types.inp 0 -dbcsr_blocks_01.inp 58 -dbcsr_blocks_02.inp 58 -dbcsr_blocks_03.inp 58 -dbcsr_blocks_04.inp 58 -dbcsr_blocks_05.inp 58 -dbcsr_types_01.inp 58 -dbcsr_types_02.inp 58 -dbcsr_types_03.inp 58 -dbcsr_types_04.inp 58 -dbcsr_types_05.inp 58 +dbcsr_blocks_01.inp 58 1.0E-14 20978908949.261906 +dbcsr_blocks_02.inp 58 1.0E-14 21229174127.238159 +dbcsr_blocks_03.inp 58 1.0E-14 21561533688.640675 +dbcsr_blocks_04.inp 58 1.0E-14 21304439095.77774 +dbcsr_blocks_05.inp 58 1.0E-14 21455488291.450737 +dbcsr_types_01.inp 58 1.0E-14 272584373.29241335 +dbcsr_types_02.inp 58 1.0E-14 272584373.29241335 +dbcsr_types_03.inp 58 1.0E-14 272584373.29241335 +dbcsr_types_04.inp 58 1.0E-14 272584373.29241335 +dbcsr_types_05.inp 58 1.0E-14 272584373.29241335 dbcsr_io_1.inp 0 -dbcsr_order_N.inp 58 +dbcsr_order_N.inp 58 1.0E-14 1910924.8949438382 #EOF diff --git a/tests/QS/regtest-almo-1/TEST_FILES b/tests/QS/regtest-almo-1/TEST_FILES index cdd0cbee37..5a127cf1c3 100644 --- a/tests/QS/regtest-almo-1/TEST_FILES +++ b/tests/QS/regtest-almo-1/TEST_FILES @@ -1,5 +1,5 @@ -almo-x.inp 11 1e-11 -137.653115136225097 -almo-guess.inp 11 1e-11 -137.653034945987258 -almo-scf.inp 11 1e-11 -137.652212420125409 +almo-x.inp 11 1e-11 -137.653115136225097 +almo-guess.inp 11 1e-11 -137.653034945987258 +almo-scf.inp 11 1e-11 -137.652212420125409 almo-d.inp 11 9e-12 -85.963926462173887 #EOF diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index 0b477c4ded..3bc12efd0f 100644 --- a/tests/QS/regtest-almo-2/TEST_FILES +++ b/tests/QS/regtest-almo-2/TEST_FILES @@ -1,6 +1,6 @@ -almo-fullx.inp 11 1e-11 -137.653972983204994 -almo-no-deloc.inp 11 9e-12 -137.557304851561014 -FH-chain.inp 11 3e-10 -98.108319997143496 +almo-fullx.inp 11 1e-11 -137.653972983204994 +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 #EOF diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES index 0dd3a93ec1..785c9b3d68 100644 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES @@ -1,17 +1,17 @@ -H2-big-1.inp 11 2e-13 -H2-big-2.inp 11 1e-13 -H2-big-3.inp 11 2e-13 -H2-big-4.inp 11 6e-14 -H2-big-5.inp 11 2e-13 -H2-big-6.inp 11 2e-13 -H2-big-7.inp 11 2e-13 -H2-big-8.inp 11 2e-13 -H2-big-9.inp 11 2e-13 -H2-big-10.inp 11 1e-07 -H2-big-11.inp 11 3e-06 -H2-big-12.inp 11 2e-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-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-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 -H2-big-nimages.inp 11 2e-13 +H2-big-nimages.inp 11 2e-13 -27.808422055041149 H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187802183182 H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566468033113225 H2O-32-dftb-ls-3.inp 11 1e-14 -65.156509552561261 diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index 9fdcc03026..a01025da2c 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -1,17 +1,17 @@ H2O-32-dftb-ls-7.inp 11 1e-14 -65.156509753649999 H2O-32-dftb-ls-8.inp 11 1e-14 -65.156510038644626 H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186647231741 -H2_curvy-1.inp 11 1e-13 -H2_curvy-2.inp 11 2e-13 -H2_curvy-3.inp 11 1e-13 +H2_curvy-1.inp 11 1e-13 -27.808687287777047 +H2_curvy-2.inp 11 2e-13 -27.808687287777051 +H2_curvy-3.inp 11 1e-13 -27.808687287777047 H2O-chebyshev-01.inp 11 1e-14 -32.574187802183182 -H2O-dft-ecube.inp 11 1e-13 -H2O-dipole.inp 39 -H2O-restart-write.inp 11 1e-13 -H2O-restart-read.inp 11 3e-13 -H2O-restart-read-curvy.inp 11 2e-13 -H2O-curvy-prop.inp 11 1e-13 -H2O-dftb-tc2-1.inp 11 1e-13 +H2O-dft-ecube.inp 11 1e-13 -51.496123150109 +H2O-dipole.inp 39 1.0E-14 0.48621122999999999 +H2O-restart-write.inp 11 1e-13 -51.496123150109 +H2O-restart-read.inp 11 3e-13 -51.496123419141597 +H2O-restart-read-curvy.inp 11 2e-13 -51.496124074418276 +H2O-curvy-prop.inp 11 1e-13 -17.163926787927892 +H2O-dftb-tc2-1.inp 11 1e-13 -65.156510340099089 H2O-dftb-tc2-2.inp 11 1e-13 -65.156510335161130 ch4_DIIS-TRS4.inp 11 1.0E-14 -7.995026750654139 cho_DIIS-TRS4.inp 11 1.0E-14 -22.137028020218903 diff --git a/tests/QS/regtest-epr-1/TEST_FILES b/tests/QS/regtest-epr-1/TEST_FILES index 40061c91f0..f22754873b 100644 --- a/tests/QS/regtest-epr-1/TEST_FILES +++ b/tests/QS/regtest-epr-1/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 -NO2-EPR-1.inp 20 2e-02 -NO2-EPR-2.inp 20 7e-02 -NO2-EPR-3.inp 20 5e-02 -NO2-EPR-keys-1.inp 20 2e-02 +NO2-EPR-1.inp 20 2e-02 -0.0013392899999999999 +NO2-EPR-2.inp 20 7e-02 -0.0017388499999999999 +NO2-EPR-3.inp 20 5e-02 -0.00140565 +NO2-EPR-keys-1.inp 20 2e-02 -0.0013716100000000001 #EOF diff --git a/tests/QS/regtest-epr-2/TEST_FILES b/tests/QS/regtest-epr-2/TEST_FILES index cdbeb97bb5..60a873a0bf 100644 --- a/tests/QS/regtest-epr-2/TEST_FILES +++ b/tests/QS/regtest-epr-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 -NO2-EPR-1.inp 20 5e-02 -NO2-EPR-2.inp 20 1e-02 -NO2-EPR-3.inp 20 1e-02 +NO2-EPR-1.inp 20 5e-02 -0.0034456299999999999 +NO2-EPR-2.inp 20 1e-02 -0.0025281700000000002 +NO2-EPR-3.inp 20 1e-02 -0.0035860200000000001 #EOF diff --git a/tests/QS/regtest-fftw/TEST_FILES b/tests/QS/regtest-fftw/TEST_FILES index 955cf17dc8..60ead59eda 100644 --- a/tests/QS/regtest-fftw/TEST_FILES +++ b/tests/QS/regtest-fftw/TEST_FILES @@ -1 +1,2 @@ -H2-big-1.inp 11 2e-13 +H2-big-1.inp 11 2e-13 -28.149134409271145 +#EOF diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index c3f5df965e..855923df3c 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -13,7 +13,7 @@ H2O-gapwxc-gth.inp 1 2e-13 # test with presence of soft S H2S-gapw.inp 1 3e-13 -11.268863261240719 # tests GAPW 6-311++G(3df,3pd) -HF_gapw_all_LB.inp 1 1e-12 -98.788147813994456 +HF_gapw_all_LB.inp 1 1e-12 -98.788147813994456 # tests GAPW 6-311++G(3df,3pd) and LSD OF_gapw_all_lsd_LB.inp 1 9e-14 -174.10093736583187 # keep special case alive diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES b/tests/QS/regtest-gpw-6-2/TEST_FILES index 8be4da08ed..e2aa9f3a27 100644 --- a/tests/QS/regtest-gpw-6-2/TEST_FILES +++ b/tests/QS/regtest-gpw-6-2/TEST_FILES @@ -1,6 +1,6 @@ -si8_noort_broy_wc_jacobi_all.inp 23 2e-04 121.0552249429 +si8_noort_broy_wc_jacobi_all.inp 23 2e-04 121.0552249429 si8_noort_broy_wc_jacobi_ene2.inp 23 6e-10 46.988569892999998 -si8_noort_broy_wc_jacobi_ene1.inp 23 7e-04 153.02482717820001 +si8_noort_broy_wc_jacobi_ene1.inp 23 7e-04 153.02482717820001 si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.17721598330002 # si8_lsd_broy_stm.inp 1 2e-13 -30.928315937216041 diff --git a/tests/QS/regtest-kg/TEST_FILES b/tests/QS/regtest-kg/TEST_FILES index b3c1da0d01..fc650085c3 100644 --- a/tests/QS/regtest-kg/TEST_FILES +++ b/tests/QS/regtest-kg/TEST_FILES @@ -1,19 +1,19 @@ # 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 -H2_MD.inp 11 7e-07 -H2_MD-2.inp 11 7e-07 -H2_MD-3.inp 11 7e-07 -H2-libxc.inp 11 5e-14 -H2-libxc-ot.inp 11 4e-14 -H2-libxc-diag.inp 11 5e-14 +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 geo-phase-1.inp 11 5e-07 -2.229647716115335 geo-phase-2.inp 0 -H2_KG-1.inp 11 7e-07 -H2_KG-2.inp 11 1e-06 -H2_H2O-xcLC.inp 11 1e-10 -H2_H2O-xcLLP.inp 11 1e-10 -H2_H2O-xcPW86.inp 11 1e-10 -H2_H2O-xcPW91.inp 11 1e-10 -H2_H2O-xcT92.inp 11 1e-10 +H2_KG-1.inp 11 7e-07 -3.0857150864890102 +H2_KG-2.inp 11 1e-06 -3.2269982118329681 +H2_H2O-xcLC.inp 11 1e-10 -18.128250540244913 +H2_H2O-xcLLP.inp 11 1e-10 -18.127917783808059 +H2_H2O-xcPW86.inp 11 1e-10 -18.127360510720912 +H2_H2O-xcPW91.inp 11 1e-10 -18.126985946101961 +H2_H2O-xcT92.inp 11 1e-10 -18.128137231215568 #EOF diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES index cb6a4e3b60..fe9e43ef40 100644 --- a/tests/QS/regtest-mp2-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-grad/TEST_FILES @@ -1,4 +1,4 @@ H2O_grad_gpw.inp 11 7e-11 -17.082584774463687 -H2_H2_no_freeHFX.inp 11 3e-14 +H2_H2_no_freeHFX.inp 11 3e-14 -2.307711033963856 O2_dyn.inp 11 2e-11 -31.653804574525605 #EOF diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES b/tests/QS/regtest-mp2-stress/TEST_FILES index bd1ba9e4fa..8298d9e6ce 100644 --- a/tests/QS/regtest-mp2-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-stress/TEST_FILES @@ -1,3 +1,3 @@ H2O_stress_an.inp 31 1E-5 -0.78262624400000003 -H2_stress_num.inp 31 2e-04 +H2_stress_num.inp 31 2e-04 -0.54626478700000003 #EOF diff --git a/tests/QS/regtest-nmr-4/TEST_FILES b/tests/QS/regtest-nmr-4/TEST_FILES index 15d663a718..02af9b8918 100644 --- a/tests/QS/regtest-nmr-4/TEST_FILES +++ b/tests/QS/regtest-nmr-4/TEST_FILES @@ -9,10 +9,10 @@ ch4-gapw-1.inp 14 1.0E-14 o2-gapw-uks-1.inp 14 6e-04 754.42700000000002 he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 c2h2_list-1.inp 14 2e-04 287.94999999999999 -no_list-1.inp 14 1e-01 -h2o-no2-selected-states-1.inp 14 2e-03 -h2o-no2-selected-states-2.inp 14 1e-04 -w2_3-selected-states-1.inp 14 1e-04 364.09399999999999 +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 1e-04 312.52100000000002 +w2_3-selected-states-1.inp 14 1e-04 364.09399999999999 w2_3-selected-states-2.inp 14 1.0E-14 0.169809E+04 ch4-gapw-restart-1.inp 14 1.0E-14 0.332896E+03 o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004 diff --git a/tests/QS/regtest-nmr-5/TEST_FILES b/tests/QS/regtest-nmr-5/TEST_FILES index 1f3c0ceb6c..6c2aa2d22f 100644 --- a/tests/QS/regtest-nmr-5/TEST_FILES +++ b/tests/QS/regtest-nmr-5/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 -h2o-gapw-1.inp 14 4e-04 458.21300000000002 -h2o-gapw-3.inp 14 2e-03 68.856399999999994 +h2o-gapw-1.inp 14 4e-04 458.21300000000002 +h2o-gapw-3.inp 14 2e-03 68.856399999999994 h2o-gapw-4.inp 14 1e-04 427.74799999999999 o2-gapw-uks-1.inp 14 3E-04 754.42700000000002 o2-gapw-uks-3.inp 14 2e-04 1068.3199999999999 diff --git a/tests/QS/regtest-nmr-6/TEST_FILES b/tests/QS/regtest-nmr-6/TEST_FILES index aab24b1420..4ca23219c2 100644 --- a/tests/QS/regtest-nmr-6/TEST_FILES +++ b/tests/QS/regtest-nmr-6/TEST_FILES @@ -8,20 +8,20 @@ ch4-gapw-2.inp 14 1.0E-14 ch4-gapw-3.inp 14 1.0E-14 0.333051E+03 ch4-gapw-4.inp 14 1.0E-14 0.333493E+03 ch4-gapw-5.inp 14 2.0E-03 0.290901E+03 -no-gapw-1.inp 14 3e-02 -no-gapw-2.inp 14 1e-04 -no-gapw-3.inp 14 2e-04 -no-gapw-4.inp 14 3e-01 +no-gapw-1.inp 14 3e-02 2395.6900000000001 +no-gapw-2.inp 14 1e-04 13494.700000000001 +no-gapw-3.inp 14 2e-04 13513.4 +no-gapw-4.inp 14 3e-01 329.47000000000003 no-gapw-5.inp 14 1e-03 16357.4 ch4-gapw-1-distributed.inp 14 1.0E-14 0.332896E+03 ch4-gapw-1-replicated.inp 14 1.0E-14 0.332896E+03 -no-gapw-1-distributed.inp 14 3e-02 -no-gapw-1-replicated.inp 14 3e-02 +no-gapw-1-distributed.inp 14 3e-02 2395.4200000000001 +no-gapw-1-replicated.inp 14 3e-02 2395.4200000000001 w2_qmmm-1.inp 14 4e-03 229.358 -w2_qmmm-2.inp 14 2e-03 230.05799999999999 -w2_qmmm-3.inp 14 4e-03 230.13999999999999 +w2_qmmm-2.inp 14 2e-03 230.05799999999999 +w2_qmmm-3.inp 14 4e-03 230.13999999999999 ch4-gapw-gpw-1.inp 14 2.0E-05 0.163314E+03 -no-gapw-gpw-1.inp 14 8e-03 +no-gapw-gpw-1.inp 14 8e-03 1621.23 h2-gapw-1.inp 14 1.0E-14 0.236339E+02 ch3m-gapw-1.inp 14 3e-03 424.976 ch3p-gapw-1.inp 14 2e-04 692.08399999999995 diff --git a/tests/QS/regtest-nmr-uks-1/TEST_FILES b/tests/QS/regtest-nmr-uks-1/TEST_FILES index 4db5700090..f654c7f62d 100644 --- a/tests/QS/regtest-nmr-uks-1/TEST_FILES +++ b/tests/QS/regtest-nmr-uks-1/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 -O2-UKS-NMR-1.inp 14 2e-03 +O2-UKS-NMR-1.inp 14 2e-03 681.255 O2-UKS-NMR-2.inp 14 4e-04 681.84900000000005 O2-UKS-NMR-3.inp 14 3e-04 681.173 O2-UKS-NMR-4.inp 14 2e-03 714.20500000000004 diff --git a/tests/QS/regtest-pexsi/TEST_FILES b/tests/QS/regtest-pexsi/TEST_FILES index 7fa188a8f2..5000a29bfc 100644 --- a/tests/QS/regtest-pexsi/TEST_FILES +++ b/tests/QS/regtest-pexsi/TEST_FILES @@ -1,5 +1,5 @@ -test_pexsi_md.inp 11 2e-14 -17.161733576721318 -test_pexsi.inp 11 7e-13 -103.006481139376916 +test_pexsi_md.inp 11 2e-14 -17.161733576721318 +test_pexsi.inp 11 7e-13 -103.006481139376916 test_entropic_pexsi.inp 11 6e-11 -31.161826985004726 rho_mixing_pexsi.inp 11 4e-14 -43.839710136566339 #EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES index bb6cff4b57..c8ffc5d4ba 100644 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES @@ -1,6 +1,6 @@ # testing implicit (generalized) Poisson solver H2O_periodic.inp 1 1e-12 -17.23756095070105 -H2plus2_implicit_md.inp 11 1e-12 -Hplus_dbl_cstr_md.inp 11 1e-12 +H2plus2_implicit_md.inp 11 1e-12 -0.48057077954383398 +Hplus_dbl_cstr_md.inp 11 1e-12 -0.21770748808705501 H2O_dbl_cstr_otcg.inp 1 1e-12 -17.21987123211392 #EOF diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES index 8728e13a81..006d3efecc 100644 --- a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES @@ -1,3 +1,3 @@ -H2O_mixed_periodic_cuboidal.inp 1 2e-08 -17.24511679430308 -H2O_mixed_periodic_cylindrical.inp 1 5e-7 +H2O_mixed_periodic_cuboidal.inp 1 2e-08 -17.24511679430308 +H2O_mixed_periodic_cylindrical.inp 1 5e-7 #EOF diff --git a/tests/QS/regtest-rma/TEST_FILES b/tests/QS/regtest-rma/TEST_FILES index d8fe038145..1e2b7e7416 100644 --- a/tests/QS/regtest-rma/TEST_FILES +++ b/tests/QS/regtest-rma/TEST_FILES @@ -1,6 +1,6 @@ H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187802183182 H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294772316 -H2-big-nimages.inp 11 2e-13 -27.808422055041138 -H2-big-nimages_clusters.inp 11 2e-13 -27.808422055041142 -H2-big-nimages_clusters_nofilter.inp 11 2e-13 -27.808422055041142 +H2-big-nimages.inp 11 2e-13 -27.808422055041138 +H2-big-nimages_clusters.inp 11 2e-13 -27.808422055041142 +H2-big-nimages_clusters_nofilter.inp 11 2e-13 -27.808422055041142 #EOF diff --git a/tests/SWARM/regtest-glbopt-1/TEST_FILES b/tests/SWARM/regtest-glbopt-1/TEST_FILES index 0133d68f60..ca953e6918 100644 --- a/tests/SWARM/regtest-glbopt-1/TEST_FILES +++ b/tests/SWARM/regtest-glbopt-1/TEST_FILES @@ -6,4 +6,3 @@ LJ10_minhop_1.inp 59 5e-5 -0. LJ10_minhop_2.inp 59 5e-5 -0.028421844000000002 LJ10_mincrawl_1.inp 59 5e-5 -0.028422091 #EOF -#EOF diff --git a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES b/tests/TMC/regtest_ana_on_the_fly/TEST_FILES index e234ada9d5..6f2a6a0650 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES +++ b/tests/TMC/regtest_ana_on_the_fly/TEST_FILES @@ -8,18 +8,18 @@ # The whole TMC on the fly analysis is tested, average values and sums of results # testing the "on the fly" analysis tool starting to analyse the previous elements from directory and the new ones # density calculations -TMC_ana_density.inp 39 +TMC_ana_density.inp 39 1.0E-14 0.12331219268613364 # radial distribution function -TMC_ana_G_R.inp 39 +TMC_ana_G_R.inp 39 1.0E-14 0.002560696691107978 # classical dipole moment writing out TMC restart file (no ana restart file) -TMC_ana_dip_cl.inp 39 4.0E-14 +TMC_ana_dip_cl.inp 39 4.0E-14 0.12598475574494472 # calculating the root mean squared deviation from the last cell and the average -TMC_ana_deviation.inp 39 +TMC_ana_deviation.inp 39 1.0E-14 0.31519140517024735 # creating a not analyzed trajectory TMC_ana_create_traj_without_ana.inp 0 # testing the analysis starting with existing old trajectory -TMC_ana_start_with_exist_traj.inp 39 +TMC_ana_start_with_exist_traj.inp 39 1.0E-14 0.49448804287808246 # restarting with existing analysis restart file -TMC_ana_restart.inp 39 +TMC_ana_restart.inp 39 1.0E-14 0.53023035795615681 # restarting #EOF