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

28
examples/COUPLE/multiple/multiple.cpp
View File

@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -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
@ -68,13 +64,13 @@ int main(int narg, char **arg)
int instance = me*ninstance / nprocs;
MPI_Comm comm_lammps;
MPI_Comm_split(MPI_COMM_WORLD,instance,0,&comm_lammps);
// each instance: unique screen file, log file, temperature
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;
@ -102,8 +94,8 @@ 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);
double *ptr = (double *)
lammps_extract_compute(lmp,"thermo_temp",LMP_STYLE_GLOBAL,LMP_TYPE_SCALAR);
double finaltemp = *ptr;
double *temps = new double[ninstance];
@ -112,7 +104,7 @@ int main(int narg, char **arg)
int me_lammps;
MPI_Comm_rank(comm_lammps,&me_lammps);
if (me_lammps == 0) temps[instance] = finaltemp;
double *alltemps = new double[ninstance];
MPI_Allreduce(temps,alltemps,ninstance,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD);
@ -125,7 +117,7 @@ int main(int narg, char **arg)
// delete LAMMPS instances
delete lmp;
lammps_close(lmp);
// close down MPI