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Added a rescale_forces section for bad starting geometries.. new regtest..
changes NMR regtest -> too slow for NAG and memcheck svn-origin-rev: 6088
This commit is contained in:
Teodoro Laino
parent
b8385349ba
commit
d5e2924891
7 changed files with 241 additions and 20 deletions
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@ -310,6 +310,8 @@ CONTAINS
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CALL fix_atom_control(force_env, error=error)
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! All Restraints
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CALL restraint_control(force_env, error=error)
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! Rescale forces if requested
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CALL rescale_forces(force_env, error=error)
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END IF
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IF (ASSOCIATED(force_env%cpot_env)) THEN
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CALL force_env_get(force_env, potential_energy=e_pot, error=error)
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@ -1230,7 +1232,8 @@ SUBROUTINE mixed_energy_forces(force_env, need_f, error)
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force_env%sub_force_env(iforce_eval)%force_env%para_env%source) THEN
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! Forces
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DO iparticle = 1, glob_natoms(iforce_eval)
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global_forces(iforce_eval)%forces(:,iparticle) = particles(iforce_eval)%list%els(iparticle)%f
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global_forces(iforce_eval)%forces(:,iparticle) = &
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particles(iforce_eval)%list%els(iparticle)%f
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END DO
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END IF
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END IF
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@ -1937,4 +1940,66 @@ SUBROUTINE force_env_rattle(force_env,dt,shake_tol,log_unit,lagrange_mult,dump_l
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END SUBROUTINE force_env_rattle
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!***************************************************************************
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!!****f* force_env_types/rescale_forces *
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!!
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!! NAME
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!! rescale_forces
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!!
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!! FUNCTION
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!! Rescale forces if requested
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!!
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!! NOTES
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!! -
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!!
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!! ARGUMENTS
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!! - force_env: the force env to shake
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!! - error: variable to control error logging, stopping,...
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!! see module cp_error_handling
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!!
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!! AUTHOR
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!! tlaino
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!!
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!!*** **********************************************************************
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SUBROUTINE rescale_forces (force_env, error)
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TYPE(force_env_type), POINTER :: force_env
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TYPE(cp_error_type), INTENT(inout) :: error
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CHARACTER(len=*), PARAMETER :: routineN = 'rescale_forces', &
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routineP = moduleN//':'//routineN
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INTEGER :: handle, iparticle, &
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isub
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LOGICAL :: explicit, failure
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REAL(KIND=dp) :: max_value, force(3), mod_force
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TYPE(cp_subsystem_p_type), &
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DIMENSION(:), POINTER :: subsys
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TYPE(particle_list_type), POINTER :: particles
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TYPE(section_vals_type), POINTER :: rescale_force_section
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failure=.FALSE.
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CALL timeset(routineN,handle)
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CPPrecondition(ASSOCIATED(force_env),cp_failure_level,routineP,error,failure)
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CPPrecondition(force_env%ref_count>0,cp_failure_level,routineP,error,failure)
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rescale_force_section => section_vals_get_subs_vals(force_env%force_env_section,"RESCALE_FORCES",error=error)
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CALL section_vals_get(rescale_force_section, explicit=explicit, error=error)
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IF (.NOT.failure.AND.explicit) THEN
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CALL section_vals_val_get(rescale_force_section,"MAX_FORCE",r_val=max_value,error=error)
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CALL force_env_get(force_env,subsys=subsys,error=error)
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DO isub=1,SIZE(subsys)
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CALL cp_subsys_get(subsys(isub)%subsys, &
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particles=particles,&
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error=error)
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DO iparticle = 1, SIZE(particles%els)
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force = particles%els(iparticle)%f(:)
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mod_force = SQRT(DOT_PRODUCT(force,force))
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IF ((mod_force > max_value).AND.(mod_force /= 0.0_dp)) THEN
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force = force / mod_force * max_value
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particles%els(iparticle)%f(:) = force
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END IF
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END DO
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END DO
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END IF
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CALL timestop(handle)
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END SUBROUTINE rescale_forces
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END MODULE force_env_methods
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@ -33,7 +33,8 @@ MODULE input_cp2k
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parser_release
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USE cp_units, ONLY: cp_unit_set_create,&
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cp_unit_set_release,&
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cp_unit_set_type
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cp_unit_set_type,&
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cp_unit_to_cp2k
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USE input_constants
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USE input_cp2k_dft, ONLY: create_bsse_section,&
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create_dft_section,&
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@ -842,6 +843,10 @@ FUNCTION create_cp2k_input_reading(file_path,para_env,error) RESULT(res)
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CALL section_add_keyword(section,keyword,error=error)
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CALL keyword_release(keyword,error=error)
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CALL create_rescale_force_section(subsection,error)
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CALL section_add_subsection(section, subsection, error=error)
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CALL section_release(subsection,error=error)
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CALL create_ep_section(subsection,error)
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CALL section_add_subsection(section, subsection, error=error)
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CALL section_release(subsection,error=error)
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@ -1114,6 +1119,63 @@ FUNCTION create_cp2k_input_reading(file_path,para_env,error) RESULT(res)
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END SUBROUTINE create_vib_section
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!***************************************************************************
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!!****f* input_cp2k/create_rescale_force_section [1.0] *
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!!
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!! NAME
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!! create_rescale_force_section
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!!
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!! FUNCTION
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!! Creates the section controlling the rescaling of forces
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!!
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!! NOTES
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!! -
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!!
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!! ARGUMENTS
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!! - section: the section to create
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!! - error: variable to control error logging, stopping,...
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!! see module cp_error_handling
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!!
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!! AUTHOR
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!! teo
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!!
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!!*** **********************************************************************
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SUBROUTINE create_rescale_force_section(section,error)
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TYPE(section_type), POINTER :: section
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TYPE(cp_error_type), INTENT(inout) :: error
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CHARACTER(len=*), PARAMETER :: routineN = 'create_rescale_force_section', &
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routineP = moduleN//':'//routineN
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LOGICAL :: failure
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TYPE(keyword_type), POINTER :: keyword
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failure=.FALSE.
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CPPrecondition(.NOT.ASSOCIATED(section),cp_failure_level,routineP,error,failure)
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IF (.NOT. failure) THEN
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CALL section_create(section,name="RESCALE_FORCES",&
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description="Section controlling the rescaling of forces. Useful when"//&
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" starting from quite bad geometries with unphysically large forces.",&
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n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,&
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error=error)
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NULLIFY(keyword)
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CALL keyword_create(keyword, name="MAX_FORCE",&
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description="Specify the Maximum Values of the force. If the force"//&
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" of one atom exceed this value it's rescaled to the MAX_FORCE"//&
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" value.",&
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default_r_val=cp_unit_to_cp2k(value=50.0_dp,&
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unit_str="kcalmol*angstrom^-1",&
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error=error),&
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unit_str="hartree*bohr^-1",&
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error=error)
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CALL section_add_keyword(section,keyword,error=error)
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CALL keyword_release(keyword,error=error)
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END IF
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END SUBROUTINE create_rescale_force_section
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!***************************************************************************
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!!****f* input_cp2k/create_farming_section *
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!!
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!! NAME
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@ -29,6 +29,7 @@ water_1_res_1.inp 2
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water_1_res_2.inp 2
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water_1_res_3.inp 2
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water_2.inp 2
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water_2_rescaleF.inp 2
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water_3_g3x3.inp 2
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water_3_dist.inp 2
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water32_hbonds_2.inp 2
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70
tests/Fist/regtest/water_2_rescaleF.inp
Normal file
70
tests/Fist/regtest/water_2_rescaleF.inp
Normal file
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@ -0,0 +1,70 @@
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&FORCE_EVAL
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METHOD FIST
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&MM
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&FORCEFIELD
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parm_file_name ../sample_pot/water.pot
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parmtype CHM
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&spline
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emax_spline 10000.0
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&ENd
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&CHARGE
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ATOM OT
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CHARGE -0.8476
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&END CHARGE
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&CHARGE
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ATOM HT
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CHARGE 0.4238
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&END CHARGE
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&END FORCEFIELD
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&POISSON
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&EWALD
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EWALD_TYPE spme
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ALPHA .44
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GMAX 24
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O_SPLINE 6
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&END EWALD
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&END POISSON
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&END MM
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&SUBSYS
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&CELL
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ABC 24.955 24.955 24.955
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UNIT ANGSTROM
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&END CELL
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&TOPOLOGY
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COORD_FILE_NAME ../sample_pdb/water_2.pdb
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COORDINATE pdb
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CONN_FILE_NAME ../sample_psf/water_2.psf
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CONNECTIVITY PSF
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&END TOPOLOGY
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&COORD
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O 0.000 0.000 0.000 WAT
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H 1.000 0.000 0.000 WAT
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H 0.000 1.000 0.000 WAT
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O 0.000 0.000 1.000 WAT
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H 0.000 0.000 2.000 WAT
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H 1.000 1.000 1.000 WAT
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&END
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&END SUBSYS
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&RESCALE_FORCES
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MAX_FORCE 0.001
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&END
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&PRINT
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&FORCES
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&END
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&END
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&END FORCE_EVAL
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&GLOBAL
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FFTLIB FFTW
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PROJECT water_2
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RUN_TYPE md
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&END GLOBAL
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&MOTION
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&MD
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ENSEMBLE NVE
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STEPS 100
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TIMESTEP 1.0
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TEMPERATURE 298
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&END MD
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&END MOTION
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37
tests/Fist/sample_psf/water_2.psf
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37
tests/Fist/sample_psf/water_2.psf
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@ -0,0 +1,37 @@
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PSF EXT
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1 !NTITLE
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CP2K generated DUMP of connectivity
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6 !NATOM
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1 WAT 1 TIP OT OT -0.847600 15.999 0
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2 WAT 1 TIP HT HT 0.423800 1.008 0
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3 WAT 1 TIP HT HT 0.423800 1.008 0
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4 WAT 2 TIP OT OT -0.847600 15.999 0
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5 WAT 2 TIP HT HT 0.423800 1.008 0
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6 WAT 2 TIP HT HT 0.423800 1.008 0
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4 !NBOND
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1 2 1 3 4 5 4 6
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2 !NTHETA
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2 1 3 5 4 6
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0 !NPHI
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0 !NIMPHI
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0 !NDON
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0 !NACC
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0 !NNB
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@ -10,7 +10,7 @@
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BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
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POTENTIAL_FILE_NAME ../GTH_POTENTIALS
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&MGRID
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CUTOFF 150
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CUTOFF 50
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&END MGRID
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&QS
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&END QS
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@ -37,35 +37,19 @@
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&END
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&SUBSYS
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&CELL
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ABC 7.5 7.5 10.0
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ABC 4.5 4.5 10.0
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UNIT ANGSTROM
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&END CELL
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&COORD
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He 0.0 0.0 0.0
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He 1.5 0.0 0.0
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He 3.0 0.0 0.0
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He 4.5 0.0 0.0
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He 6.0 0.0 0.0
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He 0.0 1.5 0.0
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He 1.5 1.5 0.0
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He 3.0 1.5 0.0
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He 4.5 1.5 0.0
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He 6.0 1.5 0.0
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He 0.0 3.0 0.0
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He 1.5 3.0 0.0
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He 3.0 3.0 0.0
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He 4.5 3.0 0.0
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He 6.0 3.0 0.0
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He 0.0 4.5 0.0
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He 1.5 4.5 0.0
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He 3.0 4.5 0.0
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He 4.5 4.5 0.0
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He 6.0 4.5 0.0
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He 0.0 6.0 0.0
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He 1.5 6.0 0.0
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He 3.0 6.0 0.0
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He 4.5 6.0 0.0
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He 6.0 6.0 0.0
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&END COORD
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&KIND He
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BASIS_SET DZVP-GTH
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@ -1 +1,3 @@
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# Enter input files to reset
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# Making the test faster.. too slow for nag and memcheck regtests
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He_nmr_full.inp
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