ICODE-ADC/lammps
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Merge branch 'develop' into amoeba-gpu

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This commit is contained in:
Axel Kohlmeyer
2023-01-24 20:22:59 -05:00
parent aaa918cbe7 554257ca63
commit 64b5ad8966
612 changed files with 5186 additions and 94929 deletions
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30
src/atom.cpp
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@ -186,12 +186,6 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
cc = cc_flux = nullptr;
edpd_temp = edpd_flux = edpd_cv = nullptr;
// MESONT package
length = nullptr;
buckling = nullptr;
bond_nt = nullptr;
// MACHDYN package
contact_radius = nullptr;
@ -527,12 +521,6 @@ void Atom::peratom_create()
add_peratom("cc",&cc,DOUBLE,1);
add_peratom("cc_flux",&cc_flux,DOUBLE,1,1); // set per-thread flag
// MESONT package
add_peratom("length",&length,DOUBLE,0);
add_peratom("buckling",&buckling,INT,0);
add_peratom("bond_nt",&bond_nt,tagintsize,2);
// SPH package
add_peratom("rho",&rho,DOUBLE,0);
@ -1077,7 +1065,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
*next = '\n';
// set bounds for my proc
// if periodic and I am lo/hi proc, adjust bounds by EPSILON
// insures all data atoms will be owned even with round-off
// ensures all data atoms will be owned even with round-off
int triclinic = domain->triclinic;
@ -2213,7 +2201,7 @@ void Atom::add_label_map()
void Atom::first_reorder()
{
// insure there is one extra atom location at end of arrays for swaps
// ensure there is one extra atom location at end of arrays for swaps
if (nlocal == nmax) avec->grow(0);
@ -2264,7 +2252,7 @@ void Atom::sort()
memory->create(permute,maxnext,"atom:permute");
}
// insure there is one extra atom location at end of arrays for swaps
// ensure there is one extra atom location at end of arrays for swaps
if (nlocal == nmax) avec->grow(0);
@ -2931,12 +2919,6 @@ void *Atom::extract(const char *name)
if (strcmp(name,"cv") == 0) return (void *) cv;
if (strcmp(name,"vest") == 0) return (void *) vest;
// MESONT package
if (strcmp(name,"length") == 0) return (void *) length;
if (strcmp(name,"buckling") == 0) return (void *) buckling;
if (strcmp(name,"bond_nt") == 0) return (void *) bond_nt;
// MACHDYN package
if (strcmp(name, "contact_radius") == 0) return (void *) contact_radius;
@ -3055,12 +3037,6 @@ int Atom::extract_datatype(const char *name)
if (strcmp(name,"cv") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"vest") == 0) return LAMMPS_DOUBLE_2D;
// MESONT package
if (strcmp(name,"length") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"buckling") == 0) return LAMMPS_INT;
if (strcmp(name,"bond_nt") == 0) return LAMMPS_TAGINT_2D;
// MACHDYN package
if (strcmp(name, "contact_radius") == 0) return LAMMPS_DOUBLE;