From 51178c426c784e055ab4fffd3a6793bd86a2ce44 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 3 Sep 2010 12:45:00 +0000 Subject: [PATCH] * Two single-precision constants introducing a numerical noise of 1.0E-6 replaced * Reset of 204 regtests due to numerical noise * Please, check new code (especially basic functions) always for a missing "_dp" and use the constants from the module mathconstants preferibly to avoid such annoying incidents svn-origin-rev: 10155 --- src/pair_potential_coulomb.F | 12 +++++++----- tests/FE/regtest-1/TEST_FILES_RESET | 4 ++++ tests/FE/regtest-2/TEST_FILES_RESET | 2 ++ tests/FE/regtest-3/TEST_FILES_RESET | 3 +++ tests/Fist/regtest-10/TEST_FILES_RESET | 7 +++++++ tests/Fist/regtest-11/TEST_FILES_RESET | 14 ++++++++++++++ tests/Fist/regtest-12/TEST_FILES_RESET | 18 ++++++++++++++++++ tests/Fist/regtest-13/TEST_FILES_RESET | 2 ++ tests/Fist/regtest-14/TEST_FILES_RESET | 2 ++ tests/Fist/regtest-15/TEST_FILES_RESET | 9 +++++++++ tests/Fist/regtest-2/TEST_FILES_RESET | 22 ++++++++++++++++++++++ tests/Fist/regtest-3/TEST_FILES_RESET | 17 +++++++++++++++++ tests/Fist/regtest-4/TEST_FILES_RESET | 11 +++++++++++ tests/Fist/regtest-5/TEST_FILES_RESET | 7 +++++++ tests/Fist/regtest-6/TEST_FILES_RESET | 7 +++++++ tests/Fist/regtest-7/TEST_FILES_RESET | 23 +++++++++++++++++++++++ tests/Fist/regtest-8/TEST_FILES_RESET | 5 +++++ tests/Fist/regtest-9/TEST_FILES_RESET | 14 ++++++++++++++ tests/Fist/regtest/TEST_FILES_RESET | 23 +++++++++++++++++++++++ tests/NEB/regtest-1/TEST_FILES_RESET | 5 +++++ tests/NEB/regtest-2/TEST_FILES_RESET | 7 +++++++ tests/NEB/regtest-3/TEST_FILES_RESET | 3 +++ tests/NEB/regtest-4/TEST_FILES_RESET | 4 ++++ tests/Pimd/TEST_FILES_RESET | 3 +++ tests/QMMM/QS/regtest-1/TEST_FILES_RESET | 5 +++++ tests/QMMM/QS/regtest-3/TEST_FILES_RESET | 7 +++++++ tests/QMMM/SE/regtest/TEST_FILES_RESET | 6 ++++++ 27 files changed, 237 insertions(+), 5 deletions(-) diff --git a/src/pair_potential_coulomb.F b/src/pair_potential_coulomb.F index 50b4cdf13e..94eb6e5c78 100644 --- a/src/pair_potential_coulomb.F +++ b/src/pair_potential_coulomb.F @@ -9,6 +9,7 @@ MODULE pair_potential_coulomb erfc USE input_constants, ONLY: do_ewald_none USE kinds, ONLY: dp + USE mathconstants, ONLY: oorootpi #include "cp_common_uses.h" IMPLICIT NONE @@ -24,8 +25,8 @@ CONTAINS !> \brief Evaluates the electrostatic energy and force !> \author Toon.Verstraelen@gmail.com ! ***************************************************************************** - FUNCTION potential_coulomb(r2, fscalar, qfac, ewald_type, alpha, mm_radius, & - interaction_cutoff) + FUNCTION potential_coulomb(r2,fscalar,qfac,ewald_type,alpha,mm_radius,& + interaction_cutoff) REAL(KIND=dp), INTENT(IN) :: r2 REAL(KIND=dp), INTENT(INOUT) :: fscalar @@ -35,7 +36,7 @@ CONTAINS interaction_cutoff REAL(KIND=dp) :: potential_coulomb - REAL(KIND=dp), PARAMETER :: two_over_sqrt_pi = 1.128379167095512573 + REAL(KIND=dp), PARAMETER :: two_over_sqrt_pi = 2.0_dp*oorootpi REAL(KIND=dp) :: r, x1, x2 @@ -55,7 +56,7 @@ CONTAINS END IF ELSE IF (ewald_type == do_ewald_none) THEN - potential_coulomb = 1.0/r + potential_coulomb = 1.0_dp/r fscalar = fscalar + qfac*potential_coulomb/r2 ELSE x1 = alpha*r @@ -64,8 +65,9 @@ CONTAINS two_over_sqrt_pi*EXP(-x1*x1)*alpha)/r2 END IF END IF + potential_coulomb = qfac*(potential_coulomb - interaction_cutoff) + END FUNCTION potential_coulomb END MODULE pair_potential_coulomb - diff --git a/tests/FE/regtest-1/TEST_FILES_RESET b/tests/FE/regtest-1/TEST_FILES_RESET index db156e9e98..49bbd493f6 100644 --- a/tests/FE/regtest-1/TEST_FILES_RESET +++ b/tests/FE/regtest-1/TEST_FILES_RESET @@ -26,3 +26,7 @@ Solv_alch_chng_simpl.inp Solv_alch_chng.inp Solv_alch_chng_dist.inp Solv_alch_chng_simpl.inp +# Numerical noise due to fixing of two single-precision constants +Solv_alch_chng.inp +Solv_alch_chng_dist.inp +Solv_alch_chng_simpl.inp diff --git a/tests/FE/regtest-2/TEST_FILES_RESET b/tests/FE/regtest-2/TEST_FILES_RESET index bd34716fe3..32653f495b 100644 --- a/tests/FE/regtest-2/TEST_FILES_RESET +++ b/tests/FE/regtest-2/TEST_FILES_RESET @@ -10,3 +10,5 @@ Solv_alch_chng.inp Solv_alch_chng.inp # analytic electrostatic in Fist Solv_alch_chng.inp +# Numerical noise due to fixing of two single-precision constants +Solv_alch_chng.inp diff --git a/tests/FE/regtest-3/TEST_FILES_RESET b/tests/FE/regtest-3/TEST_FILES_RESET index fd83470b46..7a279d30ee 100644 --- a/tests/FE/regtest-3/TEST_FILES_RESET +++ b/tests/FE/regtest-3/TEST_FILES_RESET @@ -19,3 +19,6 @@ Solv_alch_chng_res.inp # Update of atomic weights Solv_alch_chng.inp Solv_alch_chng_res.inp +# Numerical noise due to fixing of two single-precision constants +Solv_alch_chng.inp +Solv_alch_chng_res.inp diff --git a/tests/Fist/regtest-10/TEST_FILES_RESET b/tests/Fist/regtest-10/TEST_FILES_RESET index 1c5fbe3715..d99dc8aa10 100644 --- a/tests/Fist/regtest-10/TEST_FILES_RESET +++ b/tests/Fist/regtest-10/TEST_FILES_RESET @@ -75,3 +75,10 @@ water_2_angvel_zero_002.inp c60_pl_pl_angl1_restr.inp c60_pl_pl_angl2_restr.inp c60_meta_lagr.inp +# Numerical noise due to fixing of two single-precision constants +nh3-meta-2.inp +nh3-meta-3.inp +nh3-meta-4.inp +2gly_mtd_rp_dp_rmsd.inp +2gly_mtd_rprmsd.inp +2gly_mtd_dprmsd.inp diff --git a/tests/Fist/regtest-11/TEST_FILES_RESET b/tests/Fist/regtest-11/TEST_FILES_RESET index d4cef50ab4..c5cc5eaad0 100644 --- a/tests/Fist/regtest-11/TEST_FILES_RESET +++ b/tests/Fist/regtest-11/TEST_FILES_RESET @@ -77,3 +77,17 @@ H2O-32_NVT_NOSE_gen_noCNS1_R.inp H2O-32_NVT_NOSE_gen_noCNS2.inp H2O-32_NVT_NOSE_gen_noCNS2_R.inp H2O-32_NVT_CSVR_gen_noCNS3.inp +# Numerical noise due to fixing of two single-precision constants +H2O-32_NVT_CSVR_gen1.inp +H2O-32_NVT_CSVR_gen2.inp +H2O-32_NVT_CSVR_gen3.inp +H2O-32_NVT_NOSE_gen_noCNS0.inp +H2O-32_NVT_CSVR_gen_noCNS1.inp +H2O-32_NVT_CSVR_gen_noCNS1_R.inp +H2O-32_NVT_CSVR_gen_noCNS2.inp +H2O-32_NVT_CSVR_gen_noCNS2_R.inp +H2O-32_NVT_NOSE_gen_noCNS1.inp +H2O-32_NVT_NOSE_gen_noCNS1_R.inp +H2O-32_NVT_NOSE_gen_noCNS2.inp +H2O-32_NVT_NOSE_gen_noCNS2_R.inp +H2O-32_NVT_CSVR_gen_noCNS3.inp diff --git a/tests/Fist/regtest-12/TEST_FILES_RESET b/tests/Fist/regtest-12/TEST_FILES_RESET index f0ccd6d661..8b97f16755 100644 --- a/tests/Fist/regtest-12/TEST_FILES_RESET +++ b/tests/Fist/regtest-12/TEST_FILES_RESET @@ -154,3 +154,21 @@ nh3_fixd_z.inp bonded-1.inp bonded-2.inp bonded-3.inp +# Numerical noise due to fixing of two single-precision constants +water32_hbonds_3.inp +water32_hbonds_4.inp +water_massive.inp +nh3_4x6_fixd.inp +nh3_4x6_ext.inp +nh3_r4x6_ext.inp +H2OFe-5_75-3.inp +H2OFe-5_75-4.inp +H2OFe-5_75-5.inp +H2OFe-5_75-6.inp +H2OFe-5_75-7.inp +interface.inp +nh3_fixd_x.inp +nh3_fixd_xy.inp +nh3_fixd_y.inp +nh3_fixd_z.inp +nptf_ortho.inp diff --git a/tests/Fist/regtest-13/TEST_FILES_RESET b/tests/Fist/regtest-13/TEST_FILES_RESET index 34c491a9d0..d715749918 100644 --- a/tests/Fist/regtest-13/TEST_FILES_RESET +++ b/tests/Fist/regtest-13/TEST_FILES_RESET @@ -5,3 +5,5 @@ pc-222.inp # bug fix si_muc_cell_opt.inp +# Numerical noise due to fixing of two single-precision constants +pc-222.inp diff --git a/tests/Fist/regtest-14/TEST_FILES_RESET b/tests/Fist/regtest-14/TEST_FILES_RESET index 84b7e44259..32e9571de0 100644 --- a/tests/Fist/regtest-14/TEST_FILES_RESET +++ b/tests/Fist/regtest-14/TEST_FILES_RESET @@ -29,3 +29,5 @@ ignore.inp # argon-gle.inp argon-gle_r.inp +# Numerical noise due to fixing of two single-precision constants +lamol.inp diff --git a/tests/Fist/regtest-15/TEST_FILES_RESET b/tests/Fist/regtest-15/TEST_FILES_RESET index fc57882c62..a6698247d5 100644 --- a/tests/Fist/regtest-15/TEST_FILES_RESET +++ b/tests/Fist/regtest-15/TEST_FILES_RESET @@ -20,3 +20,12 @@ metadyn5.inp metadyn6.inp metadyn7.inp metadyn8.inp +# Numerical noise due to fixing of two single-precision constants +metadyn1.inp +metadyn2.inp +metadyn3.inp +metadyn4.inp +metadyn5.inp +metadyn6.inp +metadyn7.inp +metadyn8.inp diff --git a/tests/Fist/regtest-2/TEST_FILES_RESET b/tests/Fist/regtest-2/TEST_FILES_RESET index 04eb239373..721702a1fa 100644 --- a/tests/Fist/regtest-2/TEST_FILES_RESET +++ b/tests/Fist/regtest-2/TEST_FILES_RESET @@ -167,3 +167,25 @@ H2O-32_SPME_fixed_clv.inp H2O-32_SPME_fixed_cross_clv.inp # direct regtest of differences between numerical and analytical stress tensor H2O-ST_debug.inp +# Numerical noise due to fixing of two single-precision constants +H2O-32_ewald.inp +H2O-32_PME.inp +H2O-32_SPME.inp +H2O-32_SPME_avg2.inp +H2O-32_SPME_res_1.inp +H2O-32_SPME_res_2.inp +H2O-32_SPME_res_3.inp +H2O-32_SPME_res_4.inp +H2O-32_NPT.inp +H2O-32_NPT_res_1.inp +H2O-32_NPT_res_2.inp +H2O-32_NPT_res_3.inp +H2O-32_NPT_res_4.inp +H2O-32_NPT_res_5.inp +water_IPBV.inp +water_IPBV_flex.inp +H2O-32_SPME_fixed.inp +H2O-32_SPME_fixed_mol.inp +nacl_wat.inp +H2O-ST_debug.inp +H2O-32_SPME_fixed_clv.inp diff --git a/tests/Fist/regtest-3/TEST_FILES_RESET b/tests/Fist/regtest-3/TEST_FILES_RESET index 7e6496d075..3236c6ab75 100644 --- a/tests/Fist/regtest-3/TEST_FILES_RESET +++ b/tests/Fist/regtest-3/TEST_FILES_RESET @@ -147,3 +147,20 @@ cu_eam_1.inp cu_eam_2.inp NaCl.inp agpt.inp +# Numerical noise due to fixing of two single-precision constants +silicon_cluster_2.inp +silicon_cluster_3.inp +silicon_cluster_4.inp +silicon_cluster_5.inp +silicon_cluster_6.inp +al2o3.inp +al2o3-res.inp +nh3_4x6.inp +nh3_4x6_npt.inp +nh3_dist.inp +nh3_dist_npt.inp +NaCl.inp +NaCl-H2O.inp +water_2_TS.inp +water_2_TS_CG.inp +ace_ala_nme.inp diff --git a/tests/Fist/regtest-4/TEST_FILES_RESET b/tests/Fist/regtest-4/TEST_FILES_RESET index 4e3d078568..e0778e4e5d 100644 --- a/tests/Fist/regtest-4/TEST_FILES_RESET +++ b/tests/Fist/regtest-4/TEST_FILES_RESET @@ -297,3 +297,14 @@ H2O-restraint_2r.inp H2O-meta-combine.inp # direct regtest of differences between numerical and analytical stress tensor nh3-meta-walks_2r.inp +# Numerical noise due to fixing of two single-precision constants +acn.inp +H2O-32_SPME_fp.inp +loop.inp +cyhex.inp +gly_amber.inp +acn_respa.inp +nh3-meta-walks_1.inp +nh3-meta-walks_2.inp +nh3-meta-walks_1r.inp +nh3-meta-walks_2r.inp diff --git a/tests/Fist/regtest-5/TEST_FILES_RESET b/tests/Fist/regtest-5/TEST_FILES_RESET index 89b95aedbe..255a524bf4 100644 --- a/tests/Fist/regtest-5/TEST_FILES_RESET +++ b/tests/Fist/regtest-5/TEST_FILES_RESET @@ -212,3 +212,10 @@ liquid.inp H2O-1-GENPOT.inp H2O-1-GENPOT-2.inp I3.inp +# Numerical noise due to fixing of two single-precision constants +JAC.inp +JAC_us.inp +JAC_gen.inp +liquid.inp +wat125.inp +H2OFe-5_75.inp diff --git a/tests/Fist/regtest-6/TEST_FILES_RESET b/tests/Fist/regtest-6/TEST_FILES_RESET index 083b75bb63..59f3295d8e 100644 --- a/tests/Fist/regtest-6/TEST_FILES_RESET +++ b/tests/Fist/regtest-6/TEST_FILES_RESET @@ -130,3 +130,10 @@ water_3_dist_centers.inp water_3_dist_centers2.inp water_3_dist_centers3.inp water_3_dist_xyz.inp +# Numerical noise due to fixing of two single-precision constants +NaCl_fe.inp +water_3_ddist.inp +JAC_distr.inp +H2O-32_PME_distr.inp +water_3_ddist_g.inp +uo2_buckmorse_nve.inp diff --git a/tests/Fist/regtest-7/TEST_FILES_RESET b/tests/Fist/regtest-7/TEST_FILES_RESET index a4b621db51..5228149b18 100644 --- a/tests/Fist/regtest-7/TEST_FILES_RESET +++ b/tests/Fist/regtest-7/TEST_FILES_RESET @@ -246,3 +246,26 @@ uo2_shell_nvt_tkind.inp # Fixed a typo in fist_nonbond_force uo2_nvt-1.inp uo2_nvt.inp +# Numerical noise due to fixing of two single-precision constants +uo2_shell_nve_r.inp +uo2_shell_nvt_res.inp +uo2_shell_nvt_res_2.inp +uo2_shell_npti_b.inp +uo2_shell_npti.inp +uo2_shell_npt300.inp +uo2_shell_npt_msd.inp +uo2_nvt-1.inp +uo2_nvt.inp +uo2_shell_nvt_shnose_r.inp +uo2_shell_nvt_shnose_b.inp +uo2_shell_nvt_shnosemass.inp +uo2_shell_nvt_shnosemass_r.inp +uo2_shell_nve_shnose.inp +uo2_shell_npe_1.inp +uo2_shell_npe_2res.inp +uo2_shell_npe_6.inp +uo2_shell_nve_vdt.inp +uo2_shell_nve_vdt_r.inp +uo2_shell_npt_vdt.inp +uo2_shell_npt_vdt_2.inp +uo2_shell_npt_dsc.inp diff --git a/tests/Fist/regtest-8/TEST_FILES_RESET b/tests/Fist/regtest-8/TEST_FILES_RESET index 56dc37ee43..670a4fa48e 100644 --- a/tests/Fist/regtest-8/TEST_FILES_RESET +++ b/tests/Fist/regtest-8/TEST_FILES_RESET @@ -42,3 +42,8 @@ G87_2.inp G87.inp G96_ei_scale.inp G96.inp +# Numerical noise due to fixing of two single-precision constants +G87.inp +G87_2.inp +G96.inp +G96_ei_scale.inp diff --git a/tests/Fist/regtest-9/TEST_FILES_RESET b/tests/Fist/regtest-9/TEST_FILES_RESET index 435a5eb4a8..66aea7a32b 100644 --- a/tests/Fist/regtest-9/TEST_FILES_RESET +++ b/tests/Fist/regtest-9/TEST_FILES_RESET @@ -87,3 +87,17 @@ H2O-32_NPT_CVSR.inp H2O-32_NPT_CVSR_R.inp H2O-32_NPT_CVSR_NOSE.inp H2O-32_NPT_CVSR_NOSE_R.inp +# Numerical noise due to fixing of two single-precision constants +H2O-32_NVT_CSVR_globF.inp +H2O-32_NVT_CSVR_glob.inp +H2O-32_NVT_CSVR_globR.inp +H2O-32_NVT_CSVR_massF.inp +H2O-32_NVT_CSVR_mass.inp +H2O-32_NVT_CSVR_massR.inp +H2O-32_NVT_CSVR_molF.inp +H2O-32_NVT_CSVR_mol.inp +H2O-32_NVT_CSVR_molR.inp +H2O-32_NPT_CVSR.inp +H2O-32_NPT_CVSR_R.inp +H2O-32_NPT_CVSR_NOSE.inp +H2O-32_NPT_CVSR_NOSE_R.inp diff --git a/tests/Fist/regtest/TEST_FILES_RESET b/tests/Fist/regtest/TEST_FILES_RESET index c01cd9ba02..59736bcaa7 100644 --- a/tests/Fist/regtest/TEST_FILES_RESET +++ b/tests/Fist/regtest/TEST_FILES_RESET @@ -562,3 +562,26 @@ multipole_charge.dbg_st.inp multipole_dip_qu.dbg_st.inp multipole_dipole.dbg_st.inp multipole_quadrupole.dbg_st.inp +# Numerical noise due to fixing of two single-precision constants +gmax.inp +water_2_rescaleF.inp +water32_hbonds_2.inp +butane.inp +deca_ala.inp +deca_ala2.inp +deca_ala2_xyz.inp +deca_ala2_xyz_pdb.inp +deca_ala3.inp +deca_ala_reftraj.inp +deca_ala4.inp +deca_ala_reftraj2.inp +deca_ala_reftraj3.inp +deca_ala5.inp +h2po4.inp +multi_psf.inp +multi_frag.inp +multi_frag_check.inp +h2o-32-g3x3-mult.inp +deca_ala_include.inp +deca_ala_avg2.inp +deca_ala_noavg.inp diff --git a/tests/NEB/regtest-1/TEST_FILES_RESET b/tests/NEB/regtest-1/TEST_FILES_RESET index 55fb3cb1ea..4c101a036d 100644 --- a/tests/NEB/regtest-1/TEST_FILES_RESET +++ b/tests/NEB/regtest-1/TEST_FILES_RESET @@ -59,3 +59,8 @@ 2gly_CI-NEB.inp 2gly_EB-NEB.inp 2gly_IT-NEB.inp +# Numerical noise due to fixing of two single-precision constants +2gly_B-NEB.inp +2gly_CI-NEB.inp +2gly_EB-NEB.inp +2gly_IT-NEB.inp diff --git a/tests/NEB/regtest-2/TEST_FILES_RESET b/tests/NEB/regtest-2/TEST_FILES_RESET index b80eb16d66..ad5728cb39 100644 --- a/tests/NEB/regtest-2/TEST_FILES_RESET +++ b/tests/NEB/regtest-2/TEST_FILES_RESET @@ -79,3 +79,10 @@ 2gly_DIIS-SD-2.inp 2gly_DIIS-SD-NEB.inp 2gly_DIIS-SM.inp +# Numerical noise due to fixing of two single-precision constants +2gly_DIIS-OEP-NEB.inp +2gly_DIIS-NEB.inp +2gly_DIIS-SD-NEB.inp +2gly_DIIS-SD-2.inp +2gly_DIIS-DNEB.inp +2gly_DIIS-SM.inp diff --git a/tests/NEB/regtest-3/TEST_FILES_RESET b/tests/NEB/regtest-3/TEST_FILES_RESET index 47fe3c132e..d39fcf8f3a 100644 --- a/tests/NEB/regtest-3/TEST_FILES_RESET +++ b/tests/NEB/regtest-3/TEST_FILES_RESET @@ -21,3 +21,6 @@ # analytic electrostatic in Fist 2gly_IT-NEB.inp 2gly_IT-NEB-res.inp +# Numerical noise due to fixing of two single-precision constants +2gly_IT-NEB.inp +2gly_IT-NEB-res.inp diff --git a/tests/NEB/regtest-4/TEST_FILES_RESET b/tests/NEB/regtest-4/TEST_FILES_RESET index 580ca4df61..a21efc9206 100644 --- a/tests/NEB/regtest-4/TEST_FILES_RESET +++ b/tests/NEB/regtest-4/TEST_FILES_RESET @@ -21,3 +21,7 @@ 2gly_IT-NEB-CV.inp 2gly_IT-NEB-CV-res.inp NEB-MIXED.inp +# Numerical noise due to fixing of two single-precision constants +NEB-MIXED.inp +2gly_IT-NEB-CV.inp +2gly_IT-NEB-CV-res.inp diff --git a/tests/Pimd/TEST_FILES_RESET b/tests/Pimd/TEST_FILES_RESET index e1b04b2f55..7feb78c3b9 100644 --- a/tests/Pimd/TEST_FILES_RESET +++ b/tests/Pimd/TEST_FILES_RESET @@ -40,3 +40,6 @@ water-in-helium.inp h2o_pint.inp h2o_pint_fist.inp h2o_pint_fist_r.inp +# Numerical noise due to fixing of two single-precision constants +w512_pint_nose.inp +w512_pint_gle.inp diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES_RESET b/tests/QMMM/QS/regtest-1/TEST_FILES_RESET index 976fa1f1d3..b6634b7817 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES_RESET +++ b/tests/QMMM/QS/regtest-1/TEST_FILES_RESET @@ -374,3 +374,8 @@ H2O-qmmm-gauss-9.inp H2O-qmmm-gauss-10.inp H2O-qmmm-gauss-12.inp H2O-qmmm-gauss-13.inp +# Numerical noise due to fixing of two single-precision constants +H2O-qmmm-gauss-3.inp +H2O-qmmm-gauss-7.inp +H2O-qmmm-gauss-9.inp +H2O-qmmm-none-1.inp diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES_RESET b/tests/QMMM/QS/regtest-3/TEST_FILES_RESET index 560d64b6a1..a6181a5478 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES_RESET +++ b/tests/QMMM/QS/regtest-3/TEST_FILES_RESET @@ -477,3 +477,10 @@ C4H10-qmmm-gauss-12.inp constr_hb_mm.inp constr_hb_qm.inp water_3_dist.inp +# Numerical noise due to fixing of two single-precision constants +C4H10-qmmm-gauss-3.inp +C4H10-qmmm-gauss-4.inp +C4H10-qmmm-gauss-6.inp +C4H10-qmmm-gauss-7.inp +sio2-qmmm-gauss-1.inp +sio2-qmmm-gauss-2.inp diff --git a/tests/QMMM/SE/regtest/TEST_FILES_RESET b/tests/QMMM/SE/regtest/TEST_FILES_RESET index 2bef249a99..115b455780 100644 --- a/tests/QMMM/SE/regtest/TEST_FILES_RESET +++ b/tests/QMMM/SE/regtest/TEST_FILES_RESET @@ -180,3 +180,9 @@ h2_dbg_1.inp water_3_NOwalls.inp water_3_walls.inp water_3_walls_q.inp +# Numerical noise due to fixing of two single-precision constants +mol.inp +mol_CSVR_gen1.inp +mol_CSVR_gen2.inp +mol_CSVR_gen3.inp +mol_sph_cut.inp