remove references to simulator models from pair style kim
This commit is contained in:
Axel Kohlmeyer
@ -92,7 +92,6 @@ PairKIM::PairKIM(LAMMPS *lmp) :
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chargeUnit(KIM_CHARGE_UNIT_unused),
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temperatureUnit(KIM_TEMPERATURE_UNIT_unused),
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timeUnit(KIM_TIME_UNIT_unused),
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simulatorModel(NULL),
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pkim(NULL),
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pargs(NULL),
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kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported),
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@ -110,9 +109,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
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kim_particleSpecies(NULL),
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kim_particleContributing(NULL),
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lmps_stripped_neigh_list(NULL),
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lmps_stripped_neigh_ptr(NULL),
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simulator_class(NULL),
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simulator_style(NULL)
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lmps_stripped_neigh_ptr(NULL)
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{
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// Initialize Pair data members to appropriate values
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single_enable = 0; // We do not provide the Single() function
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@ -136,15 +133,6 @@ PairKIM::~PairKIM()
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// clean up kim_modelname
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if (kim_modelname != 0) delete [] kim_modelname;
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if (simulatorModel) {
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KIM::SimulatorModel::Destroy(&simulatorModel);
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delete simulator_class;
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// clean up KIM interface (if necessary)
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kim_free();
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return;
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}
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// clean up lammps atom species number to unique particle names mapping
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if (lmps_unique_elements)
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for (int i = 0; i < lmps_num_unique_elements; i++)
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@ -342,33 +330,6 @@ void PairKIM::settings(int narg, char **arg)
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// initialize KIM Model
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kim_init();
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// Set up and initialize LAMMPS Simulator model
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if (simulatorModel) {
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const std::string *sim_name, *sim_version;
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std::string atom_type_sym_list;
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simulatorModel->GetSimulatorName(&sim_name);
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simulatorModel->GetSimulatorVersion(&sim_version);
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if (comm->me == 0) {
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std::string mesg("Using KIM Simulator Model : ");
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mesg += kim_modelname;
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mesg += "\n";
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mesg += "For Simulator : ";
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mesg += *sim_name + " " + *sim_version + "\n";
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mesg += "Running on : LAMMPS ";
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mesg += universe->version;
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mesg += "\n";
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if (screen) fputs(mesg.c_str(),screen);
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if (logfile) fputs(mesg.c_str(),logfile);
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}
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if (*sim_name != "LAMMPS")
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error->all(FLERR,"Incompatible KIM Simulator Model");
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}
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}
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/* ----------------------------------------------------------------------
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@ -441,154 +402,29 @@ void PairKIM::coeff(int narg, char **arg)
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if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
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if (simulatorModel) {
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simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
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simulatorModel->CloseTemplateMap();
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// setup mapping between LAMMPS unique elements and KIM species codes
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if (kim_particle_codes_ok) {
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delete [] kim_particle_codes;
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kim_particle_codes = NULL;
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kim_particle_codes_ok = false;
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}
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kim_particle_codes = new int[lmps_num_unique_elements];
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kim_particle_codes_ok = true;
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int len = strlen(atom_type_sym_list.c_str())+1;
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char *strbuf = new char[len];
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char *strword;
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// validate species selection
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int sim_num_species;
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const std::string *sim_species;
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simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
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for (int i=0; i < sim_num_species; ++i) {
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simulatorModel->GetSupportedSpecies(i, &sim_species);
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strcpy(strbuf,atom_type_sym_list.c_str());
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strword = strtok(strbuf," \t");
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while (strword) {
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if ((strcmp(strword,"NULL") != 0) && (strcmp(sim_species->c_str(),strword) != 0))
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error->all(FLERR,"Species not supported by KIM Simulator Model");
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strword = strtok(NULL," \t");
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}
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}
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int sim_fields, sim_lines;
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const std::string *sim_field, *sim_value;
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simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
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for (int i=0; i < sim_fields; ++i) {
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simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
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if (*sim_field == "units") {
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simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
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if (*sim_value != update->unit_style)
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error->all(FLERR,"Incompatible units for KIM Simulator Model");
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break;
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}
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}
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for (int i=0; i < sim_fields; ++i) {
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simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
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if (*sim_field == "model-init") {
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for (int j=0; j < sim_lines; ++j) {
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simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
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input->one(sim_value->c_str());
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}
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break;
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}
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}
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int sim_model_idx=-1;
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for (int i=0; i < sim_fields; ++i) {
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simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
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if (*sim_field == "model-defn") {
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sim_model_idx = i;
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break;
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}
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}
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if (sim_model_idx < 0)
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error->all(FLERR,"KIM Simulator Model has no Model definition");
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else {
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for (int j=0; j < sim_lines; ++j) {
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simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
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if (utils::strmatch(*sim_value,"^pair_style")) {
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char *ptr,*sim_style;
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char *style_args[64];
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int style_narg = 0;
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int len = strlen(sim_value->c_str())+1;
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char *stylecmd = new char[len];
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strcpy(stylecmd,sim_value->c_str());
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// ignore first word (pair_style)
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strtok(stylecmd," \t");
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ptr = sim_style = strtok(NULL," \t");
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while (ptr && (style_narg < 63)) {
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ptr = strtok(NULL," \t");
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if (!ptr) break;
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style_args[style_narg] = ptr;
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++style_narg;
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}
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int dummy;
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delete simulator_class;
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simulator_class = force->new_pair(sim_style,1,dummy);
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if (simulator_class) {
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if (comm->me == 0) {
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std::string mesg("Created KIM Simulator Model pair style: ");
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mesg += sim_style;
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mesg += "\n";
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if (screen) fputs(mesg.c_str(),screen);
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if (logfile) fputs(mesg.c_str(),logfile);
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}
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} else {
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error->all(FLERR,"Failure to create simulator model pair style");
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}
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simulator_class->settings(style_narg,style_args);
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delete[] stylecmd;
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}
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}
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for (int j=0; j < sim_lines; ++j) {
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simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
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if (utils::strmatch(*sim_value,"^pair_coeff")) {
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char *ptr;
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char *coeff_args[64];
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int coeff_narg = 0;
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int len = strlen(sim_value->c_str())+1;
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char *coeffcmd = new char[len];
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strcpy(coeffcmd,sim_value->c_str());
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// ignore first word (pair_coeff)
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strtok(coeffcmd," \t");
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ptr = strtok(NULL," \t");
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while (ptr && (coeff_narg < 63)) {
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coeff_args[coeff_narg] = ptr;
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++coeff_narg;
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ptr = strtok(NULL," \t");
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}
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simulator_class->coeff(coeff_narg,coeff_args);
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delete[] coeffcmd;
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}
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}
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}
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error->all(FLERR,(simulatorModel->ToString()).c_str());
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} else {
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// setup mapping between LAMMPS unique elements and KIM species codes
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if (kim_particle_codes_ok) {
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delete [] kim_particle_codes;
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kim_particle_codes = NULL;
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kim_particle_codes_ok = false;
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}
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kim_particle_codes = new int[lmps_num_unique_elements];
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kim_particle_codes_ok = true;
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for(int i = 0; i < lmps_num_unique_elements; i++) {
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int supported;
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int code;
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KIM_Model_GetSpeciesSupportAndCode(
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pkim,
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KIM_SpeciesName_FromString(lmps_unique_elements[i]),
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&supported,
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&code);
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if (supported) {
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kim_particle_codes[i] = code;
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} else {
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std::string msg("create_kim_particle_codes: symbol not found: ");
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msg += lmps_unique_elements[i];
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error->all(FLERR, msg.c_str());
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}
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for(int i = 0; i < lmps_num_unique_elements; i++) {
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int supported;
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int code;
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KIM_Model_GetSpeciesSupportAndCode(
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pkim,
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KIM_SpeciesName_FromString(lmps_unique_elements[i]),
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&supported,
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&code);
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if (supported) {
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kim_particle_codes[i] = code;
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} else {
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std::string msg("create_kim_particle_codes: symbol not found: ");
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msg += lmps_unique_elements[i];
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error->all(FLERR, msg.c_str());
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}
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}
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}
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@ -799,32 +635,6 @@ double PairKIM::memory_usage()
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return bytes;
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}
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/* ----------------------------------------------------------------------
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simulator model support functions
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------------------------------------------------------------------------- */
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void PairKIM::simulator_init()
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{
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int dummy;
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// do not try with suffixes for now.
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simulator_class = force->new_pair("lj/cut",1,dummy);
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force->store_style(simulator_style,"lj/cut",1);
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printf("Simulator model init: %s -> %s\n", kim_modelname, simulator_style);
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char **args = new char*[1];
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args[0] = (char *)"8.1500";
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simulator_class->settings(1,args);
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delete[] args;
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}
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void PairKIM::simulator_free()
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{
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printf("Simulator model free: %s -> %s\n", kim_modelname, simulator_style);
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delete[] simulator_style;
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simulator_style = NULL;
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delete simulator_class;
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simulator_class = NULL;
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}
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/* ----------------------------------------------------------------------
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KIM-specific interface
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------------------------------------------------------------------------- */
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@ -902,26 +712,21 @@ void PairKIM::kim_init()
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kim_modelname,
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&requestedUnitsAccepted,
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&pkim);
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if (kimerror) error->all(FLERR,"KIM ModelCreate failed");
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else if (!requestedUnitsAccepted)
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error->all(FLERR,"KIM Model did not accept the requested unit system");
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// check that the model does not require unknown capabilities
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kimerror = check_for_routine_compatibility();
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if (kimerror)
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error->all(FLERR,
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"KIM Model requires unknown Routines. Unable to proceed.");
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kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
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if (kimerror) {
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kimerror = KIM::SimulatorModel::Create(kim_modelname,&simulatorModel);
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if (kimerror) error->all(FLERR,"KIM ModelCreate failed");
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else return;
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} else {
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if (!requestedUnitsAccepted)
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error->all(FLERR,"KIM Model did not accept the requested unit system");
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// check that the model does not require unknown capabilities
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kimerror = check_for_routine_compatibility();
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if (kimerror)
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error->all(FLERR,
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"KIM Model requires unknown Routines. Unable to proceed.");
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kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
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if (kimerror) {
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KIM_Model_Destroy(&pkim);
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error->all(FLERR,"KIM ComputeArgumentsCreate failed");
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} else kim_init_ok = true;
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}
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KIM_Model_Destroy(&pkim);
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error->all(FLERR,"KIM ComputeArgumentsCreate failed");
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} else kim_init_ok = true;
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// determine KIM Model capabilities (used in this function below)
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set_kim_model_has_flags();
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