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Merged
amcadmus merged 1 commit into from
Mar 27, 2022
Merged

follow API changes from latest LAMMPS #1601

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4 changes: 4 additions & 0 deletions source/lmp/compute_deeptensor_atom.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -66,12 +66,16 @@ void ComputeDeeptensorAtom::init()
{
// need an occasional full neighbor list

#if LAMMPS_VERSION_NUMBER>=20220324
neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
#else
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 1;
#endif
}

void ComputeDeeptensorAtom::init_list(int /*id*/, NeighList *ptr)
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4 changes: 4 additions & 0 deletions source/lmp/fix_dplr.cpp
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Expand Up @@ -442,7 +442,11 @@ void FixDPLR::post_force(int vflag)
// backward communication of fcorr
dfcorr_buff.resize(dfcorr.size());
copy(dfcorr.begin(), dfcorr.end(), dfcorr_buff.begin());
#if LAMMPS_VERSION_NUMBER>=20220324
comm->reverse_comm(this,3);
#else
comm->reverse_comm_fix(this,3);
#endif
copy(dfcorr_buff.begin(), dfcorr_buff.end(), dfcorr.begin());
// // check and print
// cout << "-------------------- fix/dplr: post force " << endl;
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10 changes: 9 additions & 1 deletion source/lmp/pair_deepmd.cpp
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Expand Up @@ -558,7 +558,11 @@ void PairDeepMD::compute(int eflag, int vflag)
int rank = comm->me;
// std force
if (newton_pair) {
comm->reverse_comm_pair(this);
#if LAMMPS_VERSION_NUMBER>=20220324
comm->reverse_comm(this);
#else
comm->reverse_comm_pair(this);
#endif
}
vector<double> std_f;
#ifdef HIGH_PREC
Expand Down Expand Up @@ -1035,10 +1039,14 @@ void PairDeepMD::coeff(int narg, char **arg)

void PairDeepMD::init_style()
{
#if LAMMPS_VERSION_NUMBER>=20220324
neighbor->add_request(this, NeighConst::REQ_FULL);
#else
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
// neighbor->requests[irequest]->newton = 2;
#endif
if (out_each == 1){
int ntotal = atom->natoms;
int nprocs = comm->nprocs;
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