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protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG

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This commit is contained in:
Axel Kohlmeyer
2017-07-18 11:14:59 -04:00
parent bda0730169
commit 085cbee116
2 changed files with 16 additions and 0 deletions
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11
src/USER-QUIP/pair_quip.cpp
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@ -124,12 +124,23 @@ void PairQUIP::compute(int eflag, int vflag)
lattice[7] = domain->yz;
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);
#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);
#endif
iquip = 0;
for (ii = 0; ii < ntotal; ii++) {
for( jj = 0; jj < 3; jj++ ) {

5
src/USER-QUIP/pair_quip.h
View File

@ -29,6 +29,11 @@ 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*);
}