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Merged
pull merged 2 commits into from
Aug 28, 2026
Merged

[pull] master from deepmodeling:master #318

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47f2a9c
fix(lammps): share Kokkos runtime with LAMMPS (#5989)
njzjz-bot Aug 28, 2026
2bb3eed
fix(lammps): support 2025 Kokkos API (#5987)
njzjz-bot Aug 28, 2026
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4 changes: 2 additions & 2 deletions source/lmp/pair_deepmd_kokkos.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -113,7 +113,7 @@ void PairDeepMDKokkos<DeviceType>::unpack_reverse_comm(int n,

template <class DeviceType>
int PairDeepMDKokkos<DeviceType>::pack_reverse_comm_kokkos(
int n, int first, DAT::tdual_double_1d& buf) {
int n, int first, DeepMDKokkosCommBuffer& buf) {
auto d_buf = buf.template view<DeviceType>();
if (reverse_virial) {
auto reverse_virial_data = k_reverse_virial.template view<DeviceType>();
Expand Down Expand Up @@ -141,7 +141,7 @@ int PairDeepMDKokkos<DeviceType>::pack_reverse_comm_kokkos(

template <class DeviceType>
void PairDeepMDKokkos<DeviceType>::unpack_reverse_comm_kokkos(
int n, DAT::tdual_int_1d list, DAT::tdual_double_1d& buf) {
int n, DAT::tdual_int_1d list, DeepMDKokkosCommBuffer& buf) {
auto d_buf = buf.template view<DeviceType>();
auto d_list = list.template view<DeviceType>();
if (reverse_virial) {
Expand Down
18 changes: 16 additions & 2 deletions source/lmp/pair_deepmd_kokkos.h
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Expand Up @@ -28,6 +28,14 @@ PairStyle(deepmd/kk/host,PairDeepMDKokkos<LMPHostType>);

namespace LAMMPS_NS {

// LAMMPS 22Jul2025 exposes reverse-communication buffers as X_FLOAT; starting
// with 10Sep2025, Kokkos pair styles use a fixed double buffer.
#if LAMMPS_VERSION_NUMBER < 20250910
using DeepMDKokkosCommBuffer = DAT::tdual_xfloat_1d;
#else
using DeepMDKokkosCommBuffer = DAT::tdual_double_1d;
#endif

// GPU-resident inference for exported ``.pt2`` models whose forward consumes
// an explicit edge graph: both the graph-input form (a compact, unpadded
// neighbor graph) and the edge-input form. Both are dispatched through
Expand Down Expand Up @@ -64,10 +72,10 @@ class PairDeepMDKokkos : public PairDeepMD, public KokkosBase {
// host-staged path.
int pack_reverse_comm(int, int, double*) override;
void unpack_reverse_comm(int, int*, double*) override;
int pack_reverse_comm_kokkos(int, int, DAT::tdual_double_1d&) override;
int pack_reverse_comm_kokkos(int, int, DeepMDKokkosCommBuffer&) override;
void unpack_reverse_comm_kokkos(int,
DAT::tdual_int_1d,
DAT::tdual_double_1d&) override;
DeepMDKokkosCommBuffer&) override;

// Build the device edge graph of the edge-input schema from the Kokkos full
// neighbor list, returning the edge count. Public because it launches
Expand Down Expand Up @@ -101,8 +109,14 @@ class PairDeepMDKokkos : public PairDeepMD, public KokkosBase {

// Per-atom energy accumulator (aliases the base Pair ``eatom`` host array so
// downstream per-atom computes/dumps see it after the device-to-host sync).
// The transformed accumulator view was added in the 10Sep2025 release.
#if LAMMPS_VERSION_NUMBER < 20250910
DAT::tdual_double_1d k_eatom;
typename AT::t_double_1d d_eatom;
#else
DAT::ttransform_kkacc_1d k_eatom;
typename AT::t_kkacc_1d d_eatom;
#endif

int edge_capacity; // allocated edges in d_edge_index / d_edge_vec
bool edge_vec_fp32; // model graph ABI consumes edge vectors in fp32
Expand Down
4 changes: 2 additions & 2 deletions source/lmp/pair_dpa4spin_kokkos.cpp
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Expand Up @@ -115,7 +115,7 @@ void PairDPA4SpinKokkos<DeviceType>::unpack_reverse_comm(int n,

template <class DeviceType>
int PairDPA4SpinKokkos<DeviceType>::pack_reverse_comm_kokkos(
int n, int first, DAT::tdual_double_1d& buf) {
int n, int first, DPA4SpinKokkosCommBuffer& buf) {
auto d_buf = buf.template view<DeviceType>();
if (reverse_virial) {
auto reverse_virial_data = k_reverse_virial.template view<DeviceType>();
Expand Down Expand Up @@ -147,7 +147,7 @@ int PairDPA4SpinKokkos<DeviceType>::pack_reverse_comm_kokkos(

template <class DeviceType>
void PairDPA4SpinKokkos<DeviceType>::unpack_reverse_comm_kokkos(
int n, DAT::tdual_int_1d list, DAT::tdual_double_1d& buf) {
int n, DAT::tdual_int_1d list, DPA4SpinKokkosCommBuffer& buf) {
auto d_buf = buf.template view<DeviceType>();
auto d_list = list.template view<DeviceType>();
if (reverse_virial) {
Expand Down
18 changes: 16 additions & 2 deletions source/lmp/pair_dpa4spin_kokkos.h
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Expand Up @@ -28,6 +28,14 @@ PairStyle(dpa4spin/kk/host,PairDPA4SpinKokkos<LMPHostType>);

namespace LAMMPS_NS {

// LAMMPS 22Jul2025 exposes reverse-communication buffers as X_FLOAT; starting
// with 10Sep2025, Kokkos pair styles use a fixed double buffer.
#if LAMMPS_VERSION_NUMBER < 20250910
using DPA4SpinKokkosCommBuffer = DAT::tdual_xfloat_1d;
#else
using DPA4SpinKokkosCommBuffer = DAT::tdual_double_1d;
#endif

// GPU-resident inference for exported native-spin ``.pt2`` models whose forward
// consumes the compact canonical graph: a dual-CSR neighbor topology with
// uint32 indices and float32 edge vectors, plus the per-node magnetic moment.
Expand Down Expand Up @@ -64,10 +72,10 @@ class PairDPA4SpinKokkos : public PairDPA4Spin, public KokkosBase {
// overrides serve the host-staged path.
int pack_reverse_comm(int, int, double*) override;
void unpack_reverse_comm(int, int*, double*) override;
int pack_reverse_comm_kokkos(int, int, DAT::tdual_double_1d&) override;
int pack_reverse_comm_kokkos(int, int, DPA4SpinKokkosCommBuffer&) override;
void unpack_reverse_comm_kokkos(int,
DAT::tdual_int_1d,
DAT::tdual_double_1d&) override;
DPA4SpinKokkosCommBuffer&) override;

// Gather the per-node magnetic moment from the Kokkos ``sp`` array. Public
// because it launches an extended device lambda, which CUDA forbids inside
Expand All @@ -94,8 +102,14 @@ class PairDPA4SpinKokkos : public PairDPA4Spin, public KokkosBase {

// Per-atom energy accumulator (aliases the base Pair ``eatom`` host array so
// downstream per-atom computes/dumps see it after the device-to-host sync).
// The transformed accumulator view was added in the 10Sep2025 release.
#if LAMMPS_VERSION_NUMBER < 20250910
DAT::tdual_double_1d k_eatom;
typename AT::t_double_1d d_eatom;
#else
DAT::ttransform_kkacc_1d k_eatom;
typename AT::t_kkacc_1d d_eatom;
#endif

bool reverse_virial; // reverse communication operates on centroid virial
bool reverse_used_host; // force reverse communication selected host staging
Expand Down
39 changes: 38 additions & 1 deletion source/lmp/plugin/CMakeLists.txt
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Expand Up @@ -122,7 +122,44 @@ if(DEFINED LAMMPS_SOURCE_ROOT OR DEFINED LAMMPS_VERSION)
find_package(Kokkos CONFIG REQUIRED)
target_compile_definitions(${libname} PRIVATE LMP_KOKKOS)
target_include_directories(${libname} PRIVATE ${LAMMPS_HEADER_DIR}/KOKKOS)
target_link_libraries(${libname} PUBLIC Kokkos::kokkos)

# A runtime LAMMPS plugin must use the Kokkos runtime already linked into
# liblammps. Linking the static Kokkos libraries here creates a second CUDA
# runtime instance and corrupts its shutdown state when the plugin is
# unloaded. Import only the compile/link flags needed for Kokkos device
# code; unresolved Kokkos symbols are resolved by liblammps at load time.
# Kokkos::kokkos is an umbrella target whose usage requirements may live
# only on its component targets, notably in LAMMPS build-tree packages. Copy
# those non-link properties without importing the static runtimes.
set(_kokkos_interface_targets
Kokkos::kokkos Kokkos::kokkoscore Kokkos::kokkoscontainers
Kokkos::kokkosalgorithms Kokkos::kokkossimd)
foreach(_kokkos_target IN LISTS _kokkos_interface_targets)
if(TARGET ${_kokkos_target})
foreach(_kokkos_property IN
ITEMS INCLUDE_DIRECTORIES COMPILE_DEFINITIONS COMPILE_OPTIONS
LINK_OPTIONS COMPILE_FEATURES)
get_target_property(_kokkos_value ${_kokkos_target}
INTERFACE_${_kokkos_property})
if(_kokkos_value)
list(APPEND _kokkos_${_kokkos_property} ${_kokkos_value})
endif()
endforeach()
endif()
endforeach()
target_include_directories(${libname} SYSTEM
PRIVATE ${_kokkos_INCLUDE_DIRECTORIES})
target_compile_definitions(${libname}
PRIVATE ${_kokkos_COMPILE_DEFINITIONS})
target_compile_options(${libname} PRIVATE ${_kokkos_COMPILE_OPTIONS})
target_link_options(${libname} PRIVATE ${_kokkos_LINK_OPTIONS})
target_compile_features(${libname} PRIVATE ${_kokkos_COMPILE_FEATURES})
if(TARGET Kokkos::CUDA)
target_link_libraries(${libname} PRIVATE Kokkos::CUDA)
endif()
if(TARGET Kokkos::LIBDL)
target_link_libraries(${libname} PRIVATE Kokkos::LIBDL)
endif()
endif()

# link: libdeepmd
Expand Down
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