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Initial working Null atom fix

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This commit is contained in:
Ben Nebgen
2023-10-19 00:19:02 -06:00
parent 4602c8c849
commit bcc93c2dc5
2 changed files with 4 additions and 2 deletions
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2
src/ML-IAP/mliap_data.cpp
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@ -117,7 +117,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i
int nall = atom->nlocal + atom->nghost;
nlocal = atom->nlocal;
std::cout << "nlocal value data: " << nlocalunified << std::endl;
std::cout << "nlocal value data: " << nlocal << std::endl;
ntotal = nall;
// grow nmax gradforce, elems arrays if necessary

4
src/ML-IAP/mliap_unified.cpp
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@ -29,6 +29,8 @@
#include "python_compat.h"
#include "utils.h"
#include <iostream>
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
@ -245,7 +247,7 @@ MLIAPBuildUnified_t LAMMPS_NS::build_unified(char *unified_fname, MLIAPData *dat
void LAMMPS_NS::update_pair_energy(MLIAPData *data, double *eij)
{
double e_total = 0.0;
//const auto nlistatoms = data->nlistatoms;
const auto nlistatoms = data->nlistatoms;
const auto nlocal = data->nlocal;
for (int ii = 0; ii < nlistatoms; ii++) data->eatoms[ii] = 0;