ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

use KIM-API calls to query simulator model info

Browse Source
This commit is contained in:
Axel Kohlmeyer
2019-05-19 10:09:25 -04:00
parent 32379d2d84
commit b779bf524a
1 changed files with 43 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

45
src/KIM/pair_kim.cpp
View File

@ -13,6 +13,7 @@
/* ----------------------------------------------------------------------
Contributing authors: Ryan S. Elliott (UMinn)
Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
@ -61,6 +62,7 @@
#include "pair_kim.h"
#include "atom.h"
#include "comm.h"
#include "universe.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
@ -132,6 +134,14 @@ PairKIM::~PairKIM()
// clean up kim_modelname
if (kim_modelname != 0) delete [] kim_modelname;
if (simulatorModel) {
KIM::SimulatorModel::Destroy(&simulatorModel);
// clean up KIM interface (if necessary)
kim_free();
return;
}
// clean up lammps atom species number to unique particle names mapping
if (lmps_unique_elements)
for (int i = 0; i < lmps_num_unique_elements; i++)
@ -330,9 +340,40 @@ void PairKIM::settings(int narg, char **arg)
// initialize KIM Model
kim_init();
// initialize LAMMPS Simulator model
// Set up and initialize LAMMPS Simulator model
if (simulatorModel) {
printf("LAMMPS simulator model: %s\n",kim_modelname);
const std::string *sim_name, *sim_version;
simulatorModel->GetSimulatorName(&sim_name);
simulatorModel->GetSimulatorVersion(&sim_version);
if (comm->me == 0) {
std::string mesg("Using KIM Simulator Model : ");
mesg += kim_modelname;
mesg += "\n";
mesg += "For Simulator : ";
mesg += *sim_name + " " + *sim_version + "\n";
mesg += "Running on : LAMMPS ";
mesg += universe->version;
mesg += "\n";
if (screen) fputs(mesg.c_str(),screen);
if (logfile) fputs(mesg.c_str(),logfile);
}
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);
// for (int j=0; j <
// simulatorModel->GetSimulatorFieldLine(i,
}
}
}