ICODE-ADC/lammps
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This commit is contained in:
iafoss
2020-03-25 20:26:39 -04:00
parent fa4ef70829
commit c05e1871bf
3 changed files with 5 additions and 5 deletions
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2
src/USER-MESONT/atom_vec_mesont.cpp
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@ -32,7 +32,7 @@ AtomVecMesoNT::AtomVecMesoNT(LAMMPS *lmp) : AtomVec(lmp)
mass_type = 1; mass_type = 1;
atom->mesont_flag = 1; atom->mesont_flag = 1;
molecular = 0; molecular = 0;
comm_x_only = comm_f_only = 1; comm_x_only = comm_f_only = 1;
size_forward = 3; size_forward = 3;
size_reverse = 3; size_reverse = 3;

4
src/USER-MESONT/compute_mesont.h
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@ -36,11 +36,11 @@ class ComputeMesoNT : public Compute {
int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *);
double memory_usage(); double memory_usage();
private: private:
int nmax; int nmax;
double *energy; double *energy;
enum ComputeType {ES, EB, ET, ESTOT, EBTOT, ETTOT}; enum ComputeType {ES, EB, ET, ESTOT, EBTOT, ETTOT};
ComputeType compute_type; ComputeType compute_type;
}; };

4
src/atom.cpp
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@ -109,7 +109,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
edpd_temp = edpd_flux = edpd_cv = NULL; edpd_temp = edpd_flux = edpd_cv = NULL;
// USER-MESONT package // USER-MESONT package
mesont_flag = 0; mesont_flag = 0;
length = NULL; length = NULL;
buckling = NULL; buckling = NULL;
@ -378,7 +378,7 @@ Atom::~Atom()
memory->sfree(molecules); memory->sfree(molecules);
// USER-MESONT package // USER-MESONT package
memory->destroy(length); memory->destroy(length);
memory->destroy(buckling); memory->destroy(buckling);
memory->destroy(bond_nt); memory->destroy(bond_nt);