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

new library functions

Browse Source
This commit is contained in:
Steve Plimpton
2016-10-27 09:34:04 -06:00
parent efaa8feab5
commit d9891abdf4
44 changed files with 1341 additions and 211 deletions
Download Patch File Download Diff File Expand all files Collapse all files

61
examples/COUPLE/simple/simple.cpp
View File

@ -77,7 +77,7 @@ int main(int narg, char **arg)
// (could just send it to proc 0 of comm_lammps and let it Bcast)
// all LAMMPS procs call input->one() on the line
LAMMPS *lmp;
LAMMPS *lmp = NULL;
if (lammps == 1) lmp = new LAMMPS(0,NULL,comm_lammps);
int n;
@ -91,7 +91,7 @@ int main(int narg, char **arg)
MPI_Bcast(&n,1,MPI_INT,0,MPI_COMM_WORLD);
if (n == 0) break;
MPI_Bcast(line,n,MPI_CHAR,0,MPI_COMM_WORLD);
if (lammps == 1) lmp->input->one(line);
if (lammps == 1) lammps_command(lmp,line);
}
// run 10 more steps
@ -100,23 +100,74 @@ int main(int narg, char **arg)
// put coords back into LAMMPS
// run a single step with changed coords
double *x = NULL;
double *v = NULL;
if (lammps == 1) {
lmp->input->one("run 10");
int natoms = static_cast<int> (lmp->atom->natoms);
double *x = new double[3*natoms];
x = new double[3*natoms];
v = new double[3*natoms];
lammps_gather_atoms(lmp,"x",1,3,x);
lammps_gather_atoms(lmp,"v",1,3,v);
double epsilon = 0.1;
x[0] += epsilon;
lammps_scatter_atoms(lmp,"x",1,3,x);
delete [] x;
// these 2 lines are the same
// lammps_command(lmp,"run 1");
lmp->input->one("run 1");
}
if (lammps == 1) delete lmp;
// extract force on single atom two different ways
if (lammps == 1) {
double **f = (double **) lammps_extract_atom(lmp,"f");
printf("Force on 1 atom via extract_atom: %g\n",f[0][0]);
double *fx = (double *) lammps_extract_variable(lmp,"fx","all");
printf("Force on 1 atom via extract_variable: %g\n",fx[0]);
}
// use commands_string() and commands_list() to invoke more commands
char *strtwo = "run 10\nrun 20";
if (lammps == 1) lammps_commands_string(lmp,strtwo);
char *cmds[2];
cmds[0] = "run 10";
cmds[1] = "run 20";
if (lammps == 1) lammps_commands_list(lmp,2,cmds);
// delete all atoms
// create_atoms() to create new ones with old coords, vels
// initial thermo should be same as step 20
int *type = NULL;
if (lammps == 1) {
int natoms = static_cast<int> (lmp->atom->natoms);
type = new int[natoms];
for (int i = 0; i < natoms; i++) type[i] = 1;
lmp->input->one("delete_atoms group all");
lammps_create_atoms(lmp,natoms,NULL,type,x,v);
lmp->input->one("run 10");
}
delete [] x;
delete [] v;
delete [] type;
// close down LAMMPS
delete lmp;
// close down MPI
if (lammps == 1) MPI_Comm_free(&comm_lammps);
MPI_Barrier(MPI_COMM_WORLD);
MPI_Finalize();
}