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NONBONDED14: The option is no longer useful. Moreover cp2k would probably crash

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when nonbonded and nonbonded14 flags would be different in an input
file. There are no tests either that have such combination of
input flags. Moreover: The name in the source code and the input are made consistent. It
was also confusing to have a nonbonded flag and a nonbonded section
in the FORCEFIELD section.


svn-origin-rev: 10558
This commit is contained in:
Teodoro Laino 2010-11-18 22:36:05 +00:00
parent 12fc7eb98a
commit ff7cea6a02
14 changed files with 41 additions and 65 deletions
Download patch file Download diff file Expand all files Collapse all files

25
src/fist_nonbond_env_types.F
View file

@ -40,13 +40,11 @@ MODULE fist_nonbond_env_types
TYPE fist_nonbond_env_type
INTEGER :: ref_count, id_nr, natom_types
INTEGER :: counter, last_update, num_update
! TODO: remove nonbonded14 option. it is an error-prone option that does not
! offer any additional functionality compared to exclude and scaling options.
! TODO: rename scale_cutoff into shift_cutoff. The term scaling gives the
! impression that the interaction is multiplied by a constant factor, while
! it actually refers to a constant shift to make the nonbonding interactions
! coninuous at the cutoff radius.
LOGICAL :: do_nonbonded14, do_nonbonded, scale_cutoff
LOGICAL :: do_nonbonded, scale_cutoff
CHARACTER ( len = default_string_length ) :: unit_type
REAL (KIND=dp) :: lup, aup, ei_scale14, &
vdw_scale14
@ -205,14 +203,14 @@ CONTAINS
!> \author Fawzi Mohamed
! *****************************************************************************
SUBROUTINE fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, &
potparm14, potparm, nonbonded14, nonbonded, verlet_skin, ewald_rcut, &
ei_scale14, vdw_scale14, scale_cutoff, error)
potparm14, potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, &
vdw_scale14, scale_cutoff, error)
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
TYPE(atomic_kind_type), DIMENSION(:), &
POINTER :: atomic_kind_set
TYPE(pair_potential_pp_type), OPTIONAL, &
POINTER :: potparm14, potparm
LOGICAL, INTENT(IN) :: nonbonded14, nonbonded
LOGICAL, INTENT(IN) :: do_nonbonded
REAL(KIND=dp), INTENT(IN) :: verlet_skin, ewald_rcut, &
ei_scale14, vdw_scale14
LOGICAL, INTENT(IN) :: scale_cutoff
@ -239,8 +237,8 @@ CONTAINS
NULLIFY(fist_nonbond_env%rshell_last_update_pbc)
NULLIFY(fist_nonbond_env%rcore_last_update_pbc)
CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, &
potparm, nonbonded14, nonbonded, verlet_skin, ewald_rcut, ei_scale14, &
vdw_scale14, scale_cutoff, error)
potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, &
scale_cutoff, error)
END SUBROUTINE fist_nonbond_env_create
! *****************************************************************************
@ -250,15 +248,15 @@ CONTAINS
!> see module cp_error_handling
! *****************************************************************************
SUBROUTINE init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, &
potparm14, potparm, nonbonded14, nonbonded, verlet_skin, ewald_rcut, &
ei_scale14, vdw_scale14, scale_cutoff, error)
potparm14, potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, &
vdw_scale14, scale_cutoff, error)
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
TYPE(atomic_kind_type), DIMENSION(:), &
POINTER :: atomic_kind_set
TYPE(pair_potential_pp_type), OPTIONAL, &
POINTER :: potparm14, potparm
LOGICAL, INTENT(IN) :: nonbonded14, nonbonded
LOGICAL, INTENT(IN) :: do_nonbonded
REAL(KIND=dp), INTENT(IN) :: verlet_skin, ewald_rcut, &
ei_scale14, vdw_scale14
LOGICAL, INTENT(IN) :: scale_cutoff
@ -286,8 +284,7 @@ CONTAINS
NULLIFY (fist_nonbond_env%rlist_lowsq)
NULLIFY (fist_nonbond_env%ij_kind_full_fac)
fist_nonbond_env % unit_type = "ANGSTROM"
fist_nonbond_env % do_nonbonded14 = nonbonded14
fist_nonbond_env % do_nonbonded = nonbonded
fist_nonbond_env % do_nonbonded = do_nonbonded
fist_nonbond_env % lup = 0
fist_nonbond_env % aup = 0
fist_nonbond_env % ei_scale14 = ei_scale14
@ -300,7 +297,7 @@ CONTAINS
fist_nonbond_env%ref_count=1
fist_nonbond_env%id_nr=last_fist_nonbond_env_id_nr
last_fist_nonbond_env_id_nr=last_fist_nonbond_env_id_nr+1
IF (nonbonded) THEN
IF (do_nonbonded) THEN
natom_types = 1
! Determine size of kind arrays
natom_types = SIZE(atomic_kind_set)

3
src/force_field_types.F
View file

@ -222,8 +222,7 @@ MODULE force_field_types
! *****************************************************************************
TYPE force_field_type
LOGICAL :: scale_cutoff,&
nonbonded,&
nonbonded14,&
do_nonbonded,&
electrostatics,&
multiple_potential,&
ignore_missing_critical

7
src/force_fields_input.F
View file

@ -149,10 +149,10 @@ CPSourceFileRef,&
IF (unique_spline) potential_single_allocation = do_potential_single_allocation
CALL section_vals_val_get(ff_section,"MULTIPLE_POTENTIAL",l_val=ff_type%multiple_potential,error=error)
CALL section_vals_val_get(ff_section,"NONBONDED",l_val=ff_type%nonbonded,error=error)
CALL section_vals_val_get(ff_section,"DO_NONBONDED",l_val=ff_type%do_nonbonded,error=error)
tmp_section => section_vals_get_subs_vals(ff_section,"NONBONDED",error=error)
CALL section_vals_get(tmp_section,explicit=explicit,error=error)
IF (explicit.AND.ff_type%nonbonded) THEN
IF (explicit.AND.ff_type%do_nonbonded) THEN
tmp_section2 => section_vals_get_subs_vals(tmp_section,"LENNARD-JONES",error=error)
CALL section_vals_get(tmp_section2,explicit=explicit,n_repetition=nlj,error=error)
ntot = 0
@ -241,10 +241,9 @@ CPSourceFileRef,&
END IF
END IF
CALL section_vals_val_get(ff_section,"NONBONDED14",l_val=ff_type%nonbonded14,error=error)
tmp_section => section_vals_get_subs_vals(ff_section,"NONBONDED14",error=error)
CALL section_vals_get(tmp_section,explicit=explicit,error=error)
IF (explicit.AND.ff_type%nonbonded14) THEN
IF (explicit.AND.ff_type%do_nonbonded) THEN
tmp_section2 => section_vals_get_subs_vals(tmp_section,"LENNARD-JONES",error=error)
CALL section_vals_get(tmp_section2,explicit=explicit,n_repetition=nlj,error=error)
ntot = 0

24
src/force_fields_util.F
View file

@ -260,11 +260,11 @@ CONTAINS
CALL force_field_pack_shell ( particle_set, atomic_kind_set,&
molecule_kind_set, molecule_set, root_section, subsys_section,&
shell_particle_set, core_particle_set, cell, iw, inp_info, error)
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! 17. Set up potparm_nonbond14
!-----------------------------------------------------------------------------
IF (ff_type%nonbonded14) THEN
IF (ff_type%do_nonbonded) THEN
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! 17. Set up potparm_nonbond14
!-----------------------------------------------------------------------------
! Move the data from the info structures to potparm_nonbond
CALL force_field_pack_nonbond14(atomic_kind_set, ff_type, qmmm_env, iw, Ainfo,&
chm_info, inp_info, gro_info, amb_info, potparm_nonbond14, ewald_env, &
@ -275,12 +275,10 @@ CONTAINS
CALL section_vals_val_get(mm_section,"FORCEFIELD%ZBL_SCATTERING",l_val=do_zbl,error=error)
CALL force_field_pack_splines(atomic_kind_set, ff_type, iw2, iw3, iw4, &
potparm_nonbond14, do_zbl, error)
END IF
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! 18. Set up potparm_nonbond
!-----------------------------------------------------------------------------
IF (ff_type%nonbonded) THEN
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! 18. Set up potparm_nonbond
!-----------------------------------------------------------------------------
! Move the data from the info structures to potparm_nonbond
CALL force_field_pack_nonbond(atomic_kind_set, ff_type, qmmm_env, &
fatal, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, &
@ -300,8 +298,8 @@ CONTAINS
CALL section_vals_val_get(mm_section,"NEIGHBOR_LISTS%VERLET_SKIN",&
r_val=verlet_skin,error=error)
CALL fist_nonbond_env_create (fist_nonbond_env, atomic_kind_set, &
potparm_nonbond14, potparm_nonbond, ff_type%nonbonded14, &
ff_type%nonbonded, verlet_skin, ewald_rcut, ff_type%ei_scale14, &
potparm_nonbond14, potparm_nonbond, ff_type%do_nonbonded, &
verlet_skin, ewald_rcut, ff_type%ei_scale14, &
ff_type%vdw_scale14, ff_type%scale_cutoff, error)
! Compute the electrostatic interaction cutoffs.
CALL force_field_pack_eicut(atomic_kind_set, ff_type, potparm_nonbond, &

11
src/input_cp2k_mm.F
View file

@ -288,21 +288,14 @@ CONTAINS
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="NONBONDED",&
CALL keyword_create(keyword, name="DO_NONBONDED",&
description="Controls the computation of all the real-sapce "//&
"(short-range) nonbonded interactions. This also "//&
"includes the real-space corrections for excluded "//&
"or scaled 1-2, 1-3 and 1-4 interactions. When set "//&
"to F, the neighborlists are not created and all "//&
"interactions that depend on them are not computed.",&
usage="NONBONDED T",default_l_val=.TRUE.,lone_keyword_l_val=.TRUE.,&
error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="NONBONDED14",&
description="Controls the computation of the nonbonded-14 interactions.",&
usage="NONBONDED14 T",default_l_val=.TRUE.,lone_keyword_l_val=.TRUE.,&
usage="DO_NONBONDED T",default_l_val=.TRUE.,lone_keyword_l_val=.TRUE.,&
error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)

6
src/qs_environment.F
View file

@ -735,9 +735,9 @@ CONTAINS
CALL section_vals_val_get(se_section,"NEIGHBOR_LISTS%VERLET_SKIN",&
r_val=verlet_skin,error=error)
CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, &
nonbonded14=.FALSE., nonbonded=.TRUE., verlet_skin=verlet_skin, &
ewald_rcut=ewald_rcut, ei_scale14=0.0_dp, vdw_scale14=0.0_dp, &
scale_cutoff=.FALSE., error=error)
do_nonbonded=.TRUE., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
ei_scale14=0.0_dp, vdw_scale14=0.0_dp, scale_cutoff=.FALSE., &
error=error)
! Create and Setup NDDO multipole environment
CALL nddo_mpole_setup(se_nddo_mpole, natom, error)
CALL set_qs_env(qs_env,ewald_env=ewald_env, ewald_pw=ewald_pw,&

6
tests/FE/regtest-3/Solv_alch_chng.inp
View file

@ -161,8 +161,7 @@
METHOD FIST
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
PARM_FILE_NAME ser_s.pot
parmtype CHM
&SPLINE
@ -192,8 +191,7 @@
METHOD FIST
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
PARM_FILE_NAME ala_s.pot
parmtype CHM
&SPLINE

6
tests/FE/regtest-3/Solv_alch_chng_res.inp
View file

@ -161,8 +161,7 @@
METHOD FIST
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
PARM_FILE_NAME ser_s.pot
parmtype CHM
&SPLINE
@ -192,8 +191,7 @@
METHOD FIST
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
PARM_FILE_NAME ala_s.pot
parmtype CHM
&SPLINE

3
tests/Fist/regtest-7/uo2_nvt_1.inp
View file

@ -3,8 +3,7 @@
METHOD Fist
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
&CHARGE
ATOM U
CHARGE 0.0

3
tests/Fist/regtest-7/uo2_nvt_2.inp
View file

@ -3,8 +3,7 @@
METHOD Fist
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
&CHARGE
ATOM U
CHARGE 0.0

3
tests/Fist/regtest-7/uo2_nvt_3.inp
View file

@ -3,8 +3,7 @@
METHOD Fist
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
&CHARGE
ATOM U
CHARGE 0.0

3
tests/Fist/regtest-7/uo2_nvt_4.inp
View file

@ -3,8 +3,7 @@
METHOD Fist
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
&CHARGE
ATOM U
CHARGE 0.0

3
tests/Fist/regtest/deca_ala_intern.inp
View file

@ -3,8 +3,7 @@
METHOD FIST
&MM
&FORCEFIELD
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
parm_file_name ../sample_pot/deca_ala.pot
parmtype CHM
&END FORCEFIELD

3
tests/Fist/regtest/water_intern.inp
View file

@ -13,8 +13,7 @@
ATOM HT
CHARGE 0.4238
&END CHARGE
NONBONDED F
NONBONDED14 F
DO_NONBONDED F
&END FORCEFIELD
&POISSON
&EWALD