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

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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
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28
examples/COUPLE/multiple/multiple.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 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. the GNU General Public License.
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
@ -28,13 +28,9 @@
#include <cstdlib> #include <cstdlib>
#include <cstring> #include <cstring>
#include "lammps.h" // these are LAMMPS include files #define LAMMPS_LIB_MPI // to make lammps_open() visible
#include "input.h"
#include "atom.h"
#include "library.h" #include "library.h"
using namespace LAMMPS_NS;
int main(int narg, char **arg) int main(int narg, char **arg)
{ {
// setup MPI and various communicators // setup MPI and various communicators
@ -68,13 +64,13 @@ int main(int narg, char **arg)
int instance = me*ninstance / nprocs; int instance = me*ninstance / nprocs;
MPI_Comm comm_lammps; MPI_Comm comm_lammps;
MPI_Comm_split(MPI_COMM_WORLD,instance,0,&comm_lammps); MPI_Comm_split(MPI_COMM_WORLD,instance,0,&comm_lammps);
// each instance: unique screen file, log file, temperature // each instance: unique screen file, log file, temperature
char str1[32],str2[32],str3[32]; char str1[32],str2[32],str3[32];
char **lmparg = new char*[8]; 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"; lmparg[1] = (char *) "-screen";
sprintf(str1,"screen.%d",instance); sprintf(str1,"screen.%d",instance);
lmparg[2] = str1; lmparg[2] = str1;
@ -86,13 +82,9 @@ int main(int narg, char **arg)
sprintf(str3,"%g",temperature + instance*tdelta); sprintf(str3,"%g",temperature + instance*tdelta);
lmparg[7] = str3; lmparg[7] = str3;
// open N instances of LAMMPS // create N instances of LAMMPS
// either of these methods will work
LAMMPS *lmp = new LAMMPS(8,lmparg,comm_lammps); void *lmp = lammps_open(8,lmparg,comm_lammps,NULL);
//LAMMPS *lmp;
//lammps_open(8,lmparg,comm_lammps,(void **) &lmp);
delete [] lmparg; delete [] lmparg;
@ -102,8 +94,8 @@ int main(int narg, char **arg)
// query final temperature and print result for each instance // query final temperature and print result for each instance
double *ptr = (double *) 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 finaltemp = *ptr;
double *temps = new double[ninstance]; double *temps = new double[ninstance];
@ -112,7 +104,7 @@ int main(int narg, char **arg)
int me_lammps; int me_lammps;
MPI_Comm_rank(comm_lammps,&me_lammps); MPI_Comm_rank(comm_lammps,&me_lammps);
if (me_lammps == 0) temps[instance] = finaltemp; if (me_lammps == 0) temps[instance] = finaltemp;
double *alltemps = new double[ninstance]; double *alltemps = new double[ninstance];
MPI_Allreduce(temps,alltemps,ninstance,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD); 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 LAMMPS instances
delete lmp; lammps_close(lmp);
// close down MPI // close down MPI