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add support species checking

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This commit is contained in:
Axel Kohlmeyer
2019-05-20 22:54:20 -04:00
parent 56cf97e497
commit 38a8c765f0
2 changed files with 54 additions and 31 deletions
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6
examples/kim/in.kim.simulator-model
View File

@ -20,16 +20,16 @@ newton off
lattice fcc 4.4300
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_box 2 box
create_atoms 1 box
#pair_style lj/cut 8.1500
#pair_coeff 1 1 0.0104 3.4000
pair_style kim ex_sim_model_Si_mod_tersoff
pair_coeff * * Ar
pair_coeff * * Si Si
mass 1 39.95
mass * 39.95
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin

77
src/KIM/pair_kim.cpp
View File

@ -344,6 +344,8 @@ void PairKIM::settings(int narg, char **arg)
if (simulatorModel) {
const std::string *sim_name, *sim_version;
std::string atom_type_sym_list;
simulatorModel->GetSimulatorName(&sim_name);
simulatorModel->GetSimulatorVersion(&sim_version);
@ -363,33 +365,6 @@ void PairKIM::settings(int narg, char **arg)
if (*sim_name != "LAMMPS")
error->all(FLERR,"Incompatible KIM Simulator Model");
int sim_fields, sim_lines;
const std::string *sim_field, *sim_value;
simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
printf("sim_fields=%d\n",sim_fields);
for (int i=0; i < sim_fields; ++i) {
simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
printf("i=%d: %s (%d)\n",i,sim_field->c_str(),sim_lines);
}
// hard code result for now:
int dummy;
const char *simulator_style = (const char*)"tersoff/mod";
simulator_class = force->new_pair(simulator_style,1,dummy);
if (simulator_class) {
if (comm->me == 0) {
std::string mesg("Created simulator pair style: ");
mesg += simulator_style;
mesg += "\n";
if (screen) fputs(mesg.c_str(),screen);
if (logfile) fputs(mesg.c_str(),logfile);
}
} else {
error->all(FLERR,"Failure to create simulator model pair style");
}
simulator_class->settings(0,NULL);
}
}
@ -467,6 +442,54 @@ void PairKIM::coeff(int narg, char **arg)
simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
simulatorModel->CloseTemplateMap();
int len = strlen(atom_type_sym_list.c_str())+1;
char *strbuf = new char[len];
char *strword;
int sim_num_species;
const std::string *sim_species;
simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
for (int i=0; i < sim_num_species; ++i) {
simulatorModel->GetSupportedSpecies(i, &sim_species);
strcpy(strbuf,atom_type_sym_list.c_str());
strword = strtok(strbuf," \t");
while (strword) {
if (strcmp(sim_species->c_str(),strword) != 0)
error->all(FLERR,"Species not supported by KIM Simulator Model");
strword = strtok(NULL," \t");
}
}
int sim_fields, sim_lines;
const std::string *sim_field, *sim_value;
simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
if (comm->me==0) printf("sim_fields=%d\n",sim_fields);
for (int i=0; i < sim_fields; ++i) {
simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
if (comm->me==0) printf("field[%d]=%s\n",i,sim_field->c_str());
for (int j=0; j < sim_lines; ++j) {
simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
if (comm->me==0) printf("line %d: %s\n",j,sim_value->c_str());
}
}
// hard code result for now:
int dummy;
const char *simulator_style = (const char*)"tersoff/mod";
simulator_class = force->new_pair(simulator_style,1,dummy);
if (simulator_class) {
if (comm->me == 0) {
std::string mesg("Created simulator pair style: ");
mesg += simulator_style;
mesg += "\n";
if (screen) fputs(mesg.c_str(),screen);
if (logfile) fputs(mesg.c_str(),logfile);
}
} else {
error->all(FLERR,"Failure to create simulator model pair style");
}
simulator_class->settings(0,NULL);
error->all(FLERR,(simulatorModel->ToString()).c_str());
} else {
// setup mapping between LAMMPS unique elements and KIM species codes