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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14270 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-11-21 00:35:23 +00:00
parent b857237fef
commit b10ae0abaf
4 changed files with 33 additions and 30 deletions
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26
src/USER-MISC/pair_srp.cpp
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@ -73,10 +73,22 @@ PairSRP::PairSRP(LAMMPS *lmp) : Pair(lmp)
nextra = 1;
segment = NULL;
// generate unique fix-id for this pair style instance
fix_id = strdup("XX_FIX_SRP");
fix_id[0] = '0' + srp_instance / 10;
fix_id[1] = '0' + srp_instance % 10;
++srp_instance;
// create fix SRP instance here, as it has to
// be executed before all other fixes
char **fixarg = new char*[3];
fixarg[0] = fix_id;
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "SRP";
modify->add_fix(3,fixarg);
f_srp = (FixSRP *) modify->fix[modify->nfix-1];
delete [] fixarg;
}
/* ----------------------------------------------------------------------
@ -436,16 +448,10 @@ void PairSRP::init_style()
if (!force->newton_pair)
error->all(FLERR,"PairSRP: Pair srp requires newton pair on");
// need fix srp
// invoke here instead of constructor
// to make restart possible
char **fixarg = new char*[3];
fixarg[0] = fix_id;
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "SRP";
modify->add_fix(3,fixarg);
f_srp = (FixSRP *) modify->fix[modify->nfix-1];
delete [] fixarg;
// verify that fix SRP is still defined and has not been changed.
int ifix = modify->find_fix(fix_id);
if (f_srp != (FixSRP *)modify->fix[ifix])
error->all(FLERR,"Fix SRP has been changed unexpectedly");
// set bond type in fix srp
// bonds of this type will be represented by bond particles

12
src/library.cpp
View File

@ -435,8 +435,7 @@ void lammps_gather_atoms(void *ptr, char *name,
if (count == 1) vector = (int *) vptr;
else array = (int **) vptr;
int *copy;
lmp->memory->create(copy,count*natoms,"lib/gather:copy");
int *copy = (int*) data;
for (i = 0; i < count*natoms; i++) copy[i] = 0;
tagint *tag = lmp->atom->tag;
@ -452,8 +451,7 @@ void lammps_gather_atoms(void *ptr, char *name,
copy[offset++] = array[i][0];
}
MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world);
lmp->memory->destroy(copy);
MPI_Allreduce(MPI_IN_PLACE,data,count*natoms,MPI_INT,MPI_SUM,lmp->world);
} else {
double *vector = NULL;
@ -461,8 +459,7 @@ void lammps_gather_atoms(void *ptr, char *name,
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
double *copy;
lmp->memory->create(copy,count*natoms,"lib/gather:copy");
double *copy = (double*) data;
for (i = 0; i < count*natoms; i++) copy[i] = 0.0;
tagint *tag = lmp->atom->tag;
@ -479,8 +476,7 @@ void lammps_gather_atoms(void *ptr, char *name,
}
}
MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world);
lmp->memory->destroy(copy);
MPI_Allreduce(MPI_IN_PLACE,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world);
}
}