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) :: ierr
64 integer(c_int) :: extent
65 integer(c_int) :: no_fields
68 type(kim_simulator_model_handle_type) :: sm
70 character(len=2048, kind=c_char) s_name
71 character(len=2048, kind=c_char) s_ver
72 character(len=2048, kind=c_char) species
73 character(len=2048, kind=c_char) field_name
74 character(len=2048, kind=c_char) line
75 character(len=2048, kind=c_char) dir_name
76 character(len=2048, kind=c_char) spec_name
77 character(len=2048, kind=c_char) param_name
80 call kim_simulator_model_create( &
81 "Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu", sm, ierr)
87 call kim_get_simulator_name_and_version(sm, s_name, s_ver)
88 print *,
"Simulator name : ", trim(s_name)
89 print *,
"Simulator version : ", trim(s_ver)
92 call kim_get_number_of_supported_species(sm, extent)
93 print *,
"SM supports", extent,
" species:" 95 call kim_get_supported_species(sm, i, species, ierr)
97 call my_error(
"Unable to get species.")
99 print
'(" ",I2," ",A)', i, trim(species)
104 call kim_add_template_map(sm,
"atom-type-sym-list",
"Pb Pb Au Pb", ierr)
106 call my_error(
"Unable to add template map.")
108 call kim_close_template_map(sm)
109 call kim_get_number_of_simulator_fields(sm, no_fields)
110 print
'("SM has ",I2," fields :")', no_fields
112 call kim_get_simulator_field_metadata(sm, i, extent, field_name, ierr)
113 print
'(" Field",I2," is ",A," and has ",I2," lines:")', &
114 i, trim(field_name), extent
117 call kim_get_simulator_field_line(sm, i, j, line, ierr)
119 call my_error(
"Unable to get field line.")
121 print
'(" ",A)', trim(line)
127 call kim_get_parameter_file_directory_name(sm, dir_name)
128 print
'("SM param dir name is ",A)', trim(dir_name)
130 call kim_get_specification_file_name(sm, spec_name)
131 print
'("SM spec file name is ",A)', trim(spec_name)
132 ierr = system(
"cat "//trim(dir_name)//
"/"//trim(spec_name))
134 call kim_get_number_of_parameter_files(sm, extent)
135 print
'("SM has ",I1," parameter files:")', extent
137 call kim_get_parameter_file_name(sm, i, param_name, ierr)
139 call my_error(
"Unable to get parameter file name.")
141 print
'("Parameter file ",I2," has name ",A)', i, trim(param_name)
142 ierr = system(
"cat "//trim(dir_name)//
"/"//trim(param_name))
147 call kim_simulator_model_destroy(sm)
recursive subroutine my_warning(message)
recursive subroutine my_error(message)
program collections_example_fortran