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* Two single-precision constants introducing a numerical noise of 1.0E-6 replaced

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* 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
This commit is contained in:
Matthias Krack 2010-09-03 12:45:00 +00:00
parent f005fdd82e
commit 51178c426c
27 changed files with 237 additions and 5 deletions
Download patch file Download diff file Expand all files Collapse all files

12
src/pair_potential_coulomb.F
View file

@ -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

4
tests/FE/regtest-1/TEST_FILES_RESET
View file

@ -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

2
tests/FE/regtest-2/TEST_FILES_RESET
View file

@ -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

3
tests/FE/regtest-3/TEST_FILES_RESET
View file

@ -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

7
tests/Fist/regtest-10/TEST_FILES_RESET
View file

@ -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

14
tests/Fist/regtest-11/TEST_FILES_RESET
View file

@ -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

18
tests/Fist/regtest-12/TEST_FILES_RESET
View file

@ -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

2
tests/Fist/regtest-13/TEST_FILES_RESET
View file

@ -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

2
tests/Fist/regtest-14/TEST_FILES_RESET
View file

@ -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

9
tests/Fist/regtest-15/TEST_FILES_RESET
View file

@ -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

22
tests/Fist/regtest-2/TEST_FILES_RESET
View file

@ -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

17
tests/Fist/regtest-3/TEST_FILES_RESET
View file

@ -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

11
tests/Fist/regtest-4/TEST_FILES_RESET
View file

@ -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

7
tests/Fist/regtest-5/TEST_FILES_RESET
View file

@ -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

7
tests/Fist/regtest-6/TEST_FILES_RESET
View file

@ -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

23
tests/Fist/regtest-7/TEST_FILES_RESET
View file

@ -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

5
tests/Fist/regtest-8/TEST_FILES_RESET
View file

@ -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

14
tests/Fist/regtest-9/TEST_FILES_RESET
View file

@ -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

23
tests/Fist/regtest/TEST_FILES_RESET
View file

@ -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

5
tests/NEB/regtest-1/TEST_FILES_RESET
View file

@ -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

7
tests/NEB/regtest-2/TEST_FILES_RESET
View file

@ -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

3
tests/NEB/regtest-3/TEST_FILES_RESET
View file

@ -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

4
tests/NEB/regtest-4/TEST_FILES_RESET
View file

@ -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

3
tests/Pimd/TEST_FILES_RESET
View file

@ -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

5
tests/QMMM/QS/regtest-1/TEST_FILES_RESET
View file

@ -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

7
tests/QMMM/QS/regtest-3/TEST_FILES_RESET
View file

@ -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

6
tests/QMMM/SE/regtest/TEST_FILES_RESET
View file

@ -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