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simplified neighbor list copying to avoid possible same-timestep re-build issues

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This commit is contained in:
Steve Plimpton
2017-01-19 17:01:15 -07:00
parent 3af4b3c28c
commit 9a299875da
21 changed files with 222 additions and 233 deletions
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14
src/compute_coord_atom.cpp
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@ -81,11 +81,11 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
if (iorientorder < 0)
error->all(FLERR,"Could not find compute coord/atom compute ID");
if (strcmp(modify->compute[iorientorder]->style,"orientorder/atom") != 0)
error->all(FLERR,"Compute coord/atom compute ID does not compute orientorder/atom");
error->all(FLERR,"Compute coord/atom compute ID is not orientorder/atom");
threshold = force->numeric(FLERR,arg[5]);
if (threshold <= -1.0 || threshold >= 1.0)
error->all(FLERR,"Compute coord/atom threshold value must lie between -1 and 1");
error->all(FLERR,"Compute coord/atom threshold not between -1 and 1");
ncol = 1;
typelo = new int[ncol];
@ -126,7 +126,7 @@ void ComputeCoordAtom::init()
comm_forward = 2*(2*l+1);
if (c_orientorder->iqlcomp < 0)
error->all(FLERR,"Compute coord/atom requires components "
"option in compute orientorder/atom be defined");
"option in compute orientorder/atom");
}
if (force->pair == NULL)
@ -169,9 +169,6 @@ void ComputeCoordAtom::compute_peratom()
invoked_peratom = update->ntimestep;
// printf("Number of degrees %i components degree %i",nqlist,l);
// printf("Particle \t %i \t Norm \t %g \n",0,norm[0][0]);
// grow coordination array if necessary
if (atom->nmax > nmax) {
@ -195,8 +192,6 @@ void ComputeCoordAtom::compute_peratom()
}
nqlist = c_orientorder->nqlist;
int ltmp = l;
// l = c_orientorder->qlcomp;
if (ltmp != l) error->all(FLERR,"Debug error, ltmp != l\n");
normv = c_orientorder->array_atom;
comm->forward_comm_compute(this);
}
@ -317,7 +312,7 @@ void ComputeCoordAtom::compute_peratom()
/* ---------------------------------------------------------------------- */
int ComputeCoordAtom::pack_forward_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
int pbc_flag, int *pbc)
{
int i,m=0,j;
for (i = 0; i < n; ++i) {
@ -340,7 +335,6 @@ void ComputeCoordAtom::unpack_forward_comm(int n, int first, double *buf)
normv[i][j] = buf[m++];
}
}
}
/* ----------------------------------------------------------------------