ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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How to run multi-GPU with mace-lammps? #414

Open stargolike opened 1 month ago

stargolike commented 1 month ago

I find it's compiled with kokos. So I write a shell mpirun -np 2 lmp -k on g 2 -sf kk -in ./deform.in and I want to use 2 GPUs for simulate larger systems. But I can't successfully run.The problem happened. Backtrace: Kokkos::Impl::save_stacktrace() [0x2b1057341f35] Kokkos::Impl::traceback_callstack(std::ostream&) [0x2b105733709a] Kokkos::Impl::host_abort(char const*) [0x2b10573370cb] Kokkos::Impl::cuda_internal_error_abort(cudaError, char const*, char const*, int) [0x2b1057348bb4] Kokkos::CudaSpace::impl_deallocate(char const*, void*, unsigned long, unsigned long, Kokkos_Profiling_SpaceHandle) const [0x2b10573443b7] Kokkos::CudaSpace::deallocate(char const*, void*, unsigned long, unsigned long) const [0x2b105734442e] Kokkos::Impl::SharedAllocationRecord<Kokkos::CudaSpace, void>::~SharedAllocationRecord() [0x2b105734448c] Kokkos::Impl::SharedAllocationRecord<Kokkos::CudaSpace, Kokkos::Impl::ViewValueFunctor<Kokkos::Device<Kokkos::Cuda, Kokkos::CudaSpace>, bool, true> >::~SharedAllocationRecord() [0x2b10570fce6e] Kokkos::Impl::SharedAllocationRecord<void, void>::decrement(Kokkos::Impl::SharedAllocationRecord<void, void>*) [0x2b1057341c01] LAMMPS_NS::PairMACEKokkos<Kokkos::Cuda>::compute(int, int) [0x2b105712803a] LAMMPS_NS::VerletKokkos::setup(int) [0x2b10565969e2] LAMMPS_NS::Run::command(int, char**) [0x2b1055c741b9] LAMMPS_NS::Input::execute_command() [0x2b1055ad600c] LAMMPS_NS::Input::file() [0x2b1055ad63a6] [0x40472d] __libc_start_main [0x2b105d117555] [0x4048be] If you can give me some documents, i will be very grateful to you.