30 use,
intrinsic :: iso_c_binding
36 recursive subroutine my_error(message)
38 character(len=*, kind=c_char),
intent(in) :: message
40 print *,
"* Error : ", trim(message)
46 character(len=*, kind=c_char),
intent(in) :: message
48 print *,
"* Warning : ", trim(message)
58 use,
intrinsic :: iso_c_binding
63 integer(c_int) function c_system(cmd) bind(c,name="system")
64 use,
intrinsic :: iso_c_binding
65 character(c_char),
intent(in) :: cmd(*)
69 integer(c_int) :: ierr
70 integer(c_int) :: extent
71 integer(c_int) :: no_fields
74 type(kim_simulator_model_handle_type) :: sm
76 character(len=2048, kind=c_char) s_name
77 character(len=2048, kind=c_char) s_ver
78 character(len=2048, kind=c_char) species
79 character(len=2048, kind=c_char) field_name
80 character(len=2048, kind=c_char) line
81 character(len=2048, kind=c_char) dir_name
82 character(len=2048, kind=c_char) spec_name
83 character(len=2048, kind=c_char) param_name
86 call kim_simulator_model_create( &
87 "Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu", sm, ierr)
93 call kim_get_simulator_name_and_version(sm, s_name, s_ver)
94 print *,
"Simulator name : ", trim(s_name)
95 print *,
"Simulator version : ", trim(s_ver)
98 call kim_get_number_of_supported_species(sm, extent)
99 print *,
"SM supports", extent,
" species:" 101 call kim_get_supported_species(sm, i, species, ierr)
103 call my_error(
"Unable to get species.")
105 print
'(A,I2," ",A)', achar(9), i, trim(species)
110 call kim_add_template_map(sm,
"atom-type-sym-list",
"Pb Pb Au Pb", ierr)
112 call my_error(
"Unable to add template map.")
114 call kim_close_template_map(sm)
115 call kim_get_number_of_simulator_fields(sm, no_fields)
116 print
'("SM has ",I2," fields :")', no_fields
118 call kim_get_simulator_field_metadata(sm, i, extent, field_name, ierr)
119 print
'(" Field",I2," is ",A," and has ",I2," lines:")', &
120 i, trim(field_name), extent
123 call kim_get_simulator_field_line(sm, i, j, line, ierr)
125 call my_error(
"Unable to get field line.")
127 print
'(A,A)', achar(9), trim(line)
133 call kim_get_parameter_file_directory_name(sm, dir_name)
134 print
'("SM param dir name is ",A)', trim(dir_name)
136 call kim_get_specification_file_name(sm, spec_name)
137 print
'("SM spec file name is ",A)', trim(spec_name)
138 ierr = c_system(
"cat "//trim(dir_name)//
"/"//trim(spec_name)//c_null_char)
140 call kim_get_number_of_parameter_files(sm, extent)
141 print
'("SM has ",I1," parameter files:")', extent
143 call kim_get_parameter_file_name(sm, i, param_name, ierr)
145 call my_error(
"Unable to get parameter file name.")
147 print
'("Parameter file ",I2," has name ",A)', i, trim(param_name)
149 "cat "//trim(dir_name)//
"/"//trim(param_name)//c_null_char)
154 call kim_simulator_model_destroy(sm)
recursive subroutine my_warning(message)
recursive subroutine my_error(message)
program collections_example_fortran