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

update example to use current library interface. No need to use the namespace.

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-09-11 13:27:06 -04:00
parent bd225e2484
commit 8cef98fae7
1 changed files with 10 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

20
examples/COUPLE/multiple/multiple.cpp
View File

@ -28,13 +28,9 @@
#include <cstdlib>
#include <cstring>
#include "lammps.h" // these are LAMMPS include files
#include "input.h"
#include "atom.h"
#define LAMMPS_LIB_MPI // to make lammps_open() visible
#include "library.h"
using namespace LAMMPS_NS;
int main(int narg, char **arg)
{
// setup MPI and various communicators
@ -74,7 +70,7 @@ int main(int narg, char **arg)
char str1[32],str2[32],str3[32];
char **lmparg = new char*[8];
lmparg[0] = NULL; // required placeholder for program name
lmparg[0] = (char *) "LAMMPS"; // required placeholder for program name
lmparg[1] = (char *) "-screen";
sprintf(str1,"screen.%d",instance);
lmparg[2] = str1;
@ -86,13 +82,9 @@ int main(int narg, char **arg)
sprintf(str3,"%g",temperature + instance*tdelta);
lmparg[7] = str3;
// open N instances of LAMMPS
// either of these methods will work
// create N instances of LAMMPS
LAMMPS *lmp = new LAMMPS(8,lmparg,comm_lammps);
//LAMMPS *lmp;
//lammps_open(8,lmparg,comm_lammps,(void **) &lmp);
void *lmp = lammps_open(8,lmparg,comm_lammps,NULL);
delete [] lmparg;
@ -103,7 +95,7 @@ int main(int narg, char **arg)
// query final temperature and print result for each instance
double *ptr = (double *)
lammps_extract_compute(lmp,(char *) "thermo_temp",0,0);
lammps_extract_compute(lmp,"thermo_temp",LMP_STYLE_GLOBAL,LMP_TYPE_SCALAR);
double finaltemp = *ptr;
double *temps = new double[ninstance];
@ -125,7 +117,7 @@ int main(int narg, char **arg)
// delete LAMMPS instances
delete lmp;
lammps_close(lmp);
// close down MPI