ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge remote-tracking branch 'github/fix_issues' into collected-small-fixes

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-07-29 15:10:39 -04:00
parent 36bec29736 abb19890f9
commit dc7768105a
6 changed files with 18 additions and 11 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/Depend.sh
View File

@ -195,6 +195,10 @@ if (test $1 = "ML-SNAP") then
depend INTEL
fi
if (test $1 = "ML-UF3") then
depend KOKKOS
fi
if (test $1 = "CG-SPICA") then
depend GPU
depend KOKKOS

2
src/KOKKOS/Install.sh
View File

@ -391,6 +391,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
action pair_uf3_kokkos.cpp pair_uf3.cpp
action pair_uf3_kokkos.h pair_uf3.h
action pair_vashishta_kokkos.cpp pair_vashishta.cpp
action pair_vashishta_kokkos.h pair_vashishta.h
action pair_yukawa_kokkos.cpp

14
src/KOKKOS/dihedral_hybrid_kokkos.h
View File

@ -11,7 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef BOND_CLASS
#ifdef DIHEDRAL_CLASS
// clang-format off
DihedralStyle(hybrid/kk,DihedralHybridKokkos);
DihedralStyle(hybrid/kk/device,DihedralHybridKokkos);
@ -20,8 +20,8 @@ DihedralStyle(hybrid/kk/host,DihedralHybridKokkos);
#else
// clang-format off
#ifndef LMP_BOND_HYBRID_KOKKOS_H
#define LMP_BOND_HYBRID_KOKKOS_H
#ifndef LMP_DIHEDRAL_HYBRID_KOKKOS_H
#define LMP_DIHEDRAL_HYBRID_KOKKOS_H
#include "dihedral_hybrid.h"
#include "kokkos_type.h"
@ -40,13 +40,13 @@ class DihedralHybridKokkos : public DihedralHybrid {
double memory_usage() override;
private:
int maxbond_all;
int maxdihedral_all;
class NeighborKokkos *neighborKK;
DAT::tdual_int_1d k_map; // which style each bond type points to
DAT::tdual_int_1d k_nbondlist; // # of bonds in sub-style bondlists
DAT::tdual_int_3d k_bondlist; // bondlist for each sub-style
DAT::tdual_int_1d k_map; // which style each dihedral type points to
DAT::tdual_int_1d k_ndihedrallist; // # of dihedrals in sub-style dihedrallists
DAT::tdual_int_3d k_dihedrallist; // dihedrallist for each sub-style
void allocate() override;
void deallocate() override;

6
src/KOKKOS/improper_hybrid_kokkos.h
View File

@ -11,7 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef BOND_CLASS
#ifdef IMPROPER_CLASS
// clang-format off
ImproperStyle(hybrid/kk,ImproperHybridKokkos);
ImproperStyle(hybrid/kk/device,ImproperHybridKokkos);
@ -20,8 +20,8 @@ ImproperStyle(hybrid/kk/host,ImproperHybridKokkos);
#else
// clang-format off
#ifndef LMP_BOND_HYBRID_KOKKOS_H
#define LMP_BOND_HYBRID_KOKKOS_H
#ifndef LMP_IMPROPER_HYBRID_KOKKOS_H
#define LMP_IMPROPER_HYBRID_KOKKOS_H
#include "improper_hybrid.h"
#include "kokkos_type.h"

2
src/KOKKOS/pair_uf3_kokkos.h
View File

@ -118,9 +118,11 @@ template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
std::vector<F_FLOAT> get_dncoefficients(const double *knots, const double coefficient) const;
template <int EVFLAG>
KOKKOS_INLINE_FUNCTION
void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl,
F_FLOAT &fpair) const;
template <int EVFLAG>
KOKKOS_INLINE_FUNCTION
void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3,
F_FLOAT (&fforce)[3]) const;

1
src/ML-UF3/pair_uf3.cpp
View File

@ -120,7 +120,6 @@ void PairUF3::settings(int narg, char **arg)
"Invalid number of arguments for pair_style uf3"
" Are you using a 2-body or 2 & 3-body UF potential?");
nbody_flag = utils::numeric(FLERR, arg[0], true, lmp);
const int num_of_elements = atom->ntypes;
if (nbody_flag == 2) {
pot_3b = false;
manybody_flag = 0;