From 02572a4099a6dfc6dc7ddae2c908446a54a491b3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jul 2017 14:41:38 -0400
Subject: [PATCH] add workaround that allows pair style quip to work with
-DLAMMPS_BIGBIG, assuming tags are still only 32-bit signed integer
---
src/USER-QUIP/pair_quip.cpp | 47 +++++++++++++++++++++++--------------
src/USER-QUIP/pair_quip.h | 5 ----
2 files changed, 30 insertions(+), 22 deletions(-)
diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index ccd71235e7..fa946641a5 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -125,26 +125,37 @@ void PairQUIP::compute(int eflag, int vflag)
lattice[8] = domain->zprd;
#if defined(LAMMPS_BIGBIG)
- error->all(FLERR,"Pair style quip does not support -DLAMMPS_BIGBIG");
- // quip_lammps_longint_wrapper(
- // (&nlocal,&nghost,atomic_numbers,tag,
- // &inum,&sum_num_neigh,ilist,
- // quip_num_neigh,quip_neigh,lattice,
- // quip_potential,&n_quip_potential,&x[0][0],
- // &quip_energy,quip_local_e,quip_virial,quip_local_virial,quip_force);
+ int *tmptag = new int[ntotal];
+ int tmplarge = 0, toolarge = 0;
+ for (ii = 0; ii < ntotal; ++ii) {
+ tmptag[ii] = tag[ii];
+ if (tag[ii] > MAXSMALLINT) tmplarge=1;
+ }
+ MPI_Allreduce(&tmplarge,&toolarge,1,MPI_INT,MPI_MAX,comm);
+ if (toolarge > 0)
+ error->all(FLERR,"Pair style quip does not support 64-bit atom IDs");
+
+ quip_lammps_wrapper(&nlocal,&nghost,atomic_numbers,tmptag,
+ &inum,&sum_num_neigh,ilist,
+ quip_num_neigh,quip_neigh,lattice,
+ quip_potential,&n_quip_potential,&x[0][0],
+ &quip_energy,quip_local_e,quip_virial,
+ quip_local_virial,quip_force);
+
+ delete[] tmptag;
#else
- quip_lammps_wrapper
- (&nlocal,&nghost,atomic_numbers,tag,
- &inum,&sum_num_neigh,ilist,
- quip_num_neigh,quip_neigh,lattice,
- quip_potential,&n_quip_potential,&x[0][0],
- &quip_energy,quip_local_e,quip_virial,quip_local_virial,quip_force);
+ quip_lammps_wrapper(&nlocal,&nghost,atomic_numbers,tag,
+ &inum,&sum_num_neigh,ilist,
+ quip_num_neigh,quip_neigh,lattice,
+ quip_potential,&n_quip_potential,&x[0][0],
+ &quip_energy,quip_local_e,quip_virial,
+ quip_local_virial,quip_force);
#endif
iquip = 0;
for (ii = 0; ii < ntotal; ii++) {
for( jj = 0; jj < 3; jj++ ) {
- f[ii][jj] = quip_force[iquip];
+ f[ii][jj] += quip_force[iquip];
iquip++;
}
}
@@ -175,11 +186,11 @@ void PairQUIP::compute(int eflag, int vflag)
vatom[ii][1] += quip_local_virial[iatom+4];
vatom[ii][2] += quip_local_virial[iatom+8];
vatom[ii][3] += (quip_local_virial[iatom+3] +
- quip_local_virial[iatom+1])*0.5;
+ quip_local_virial[iatom+1])*0.5;
vatom[ii][4] += (quip_local_virial[iatom+2] +
- quip_local_virial[iatom+6])*0.5;
+ quip_local_virial[iatom+6])*0.5;
vatom[ii][5] += (quip_local_virial[iatom+5] +
- quip_local_virial[iatom+7])*0.5;
+ quip_local_virial[iatom+7])*0.5;
iatom += 9;
}
}
@@ -202,6 +213,8 @@ void PairQUIP::compute(int eflag, int vflag)
void PairQUIP::settings(int narg, char **arg)
{
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+ if (strncmp(force->pair->style,"hybrid",6) == 0)
+ error->all(FLERR,"Pair style quip is not compatible with hybrid styles");
}
/* ----------------------------------------------------------------------
diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h
index c785792410..985a43fd7e 100644
--- a/src/USER-QUIP/pair_quip.h
+++ b/src/USER-QUIP/pair_quip.h
@@ -29,11 +29,6 @@ extern "C"
int*, int*, double*,
int*, int*, double*,
double*, double*, double*, double*, double*);
- // void quip_lammps_longint_wrapper(int*, int*, int*, int64_t*,
- // int*, int*, int*,
- // int*, int*, double*,
- // int*, int*, double*,
- // double*, double*, double*, double*, double*);
void quip_lammps_potential_initialise(int*, int*, double*, char*, int*, char*, int*);
}
--
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