MACE : Lammps with GPU support error

[Amitcuhp]

Installed gpu version of lammps succesfully. When trying lammps with gpu this error came:-

CUDA found, setting device type to torch::kCUDA.
Loading MACE model from "MACE_model_swa.model-lammps.pt" ...Loading MACE model from "MACE_model_swa.model-lammps.pt" ...Loading MACE model from "MACE_model_swa.model-lammps.pt" ...Loading MACE model from "MACE_model_swa.model-lammps.pt" ...Exception: CUDA error: invalid device ordinal
CUDA kernel errors might be asynchronously reported at some other API call,so the stacktrace below might be incorrect.
For debugging consider passing CUDA_LAUNCH_BLOCKING=1.
Exception raised from c10_cuda_check_implementation at ../c10/cuda/CUDAException.cpp:31 (most recent call first):
frame #0: c10::Error::Error(c10::SourceLocation, std::string) + 0x57 (0x7fdd75152457 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libc10.so)
frame #1: c10::detail::torchCheckFail(char const*, char const*, unsigned int, std::string const&) + 0x64 (0x7fdd7511c3ec in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libc10.so)
frame #2: c10::cuda::c10_cuda_check_implementation(std::string const&, std::string const&, int, bool) + 0xb4 (0x7fdd75041c64 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libc10_cuda.so)
frame #3: + 0x222cc (0x7fdd7501d2cc in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libc10_cuda.so)
frame #4: + 0x2f15bd4 (0x7fdd0218dbd4 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cuda_cu.so)
frame #5: + 0x2d26936 (0x7fdd01f9e936 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cuda_cu.so)
frame #6: + 0x2d26a70 (0x7fdd01f9ea70 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cuda_cu.so)
frame #7: at::_ops::empty_strided::redispatch(c10::DispatchKeySet, c10::ArrayRefc10::SymInt, c10::ArrayRefc10::SymInt, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional) + 0xf3 (0x7fdd2d9dc713 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #8: + 0x29f6efe (0x7fdd2dceeefe in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #9: at::_ops::empty_strided::call(c10::ArrayRefc10::SymInt, c10::ArrayRefc10::SymInt, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional) + 0x1bb (0x7fdd2da1f9cb in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #10: + 0x1c5eaa7 (0x7fdd2cf56aa7 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #11: at::native::_to_copy(at::Tensor const&, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional, bool, c10::optionalc10::MemoryFormat) + 0x1823 (0x7fdd2d2bddc3 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #12: + 0x2bb171b (0x7fdd2dea971b in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #13: at::_ops::_to_copy::redispatch(c10::DispatchKeySet, at::Tensor const&, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional, bool, c10::optionalc10::MemoryFormat) + 0xf5 (0x7fdd2d6f7005 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #14: + 0x29f6c73 (0x7fdd2dceec73 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #15: at::_ops::_to_copy::redispatch(c10::DispatchKeySet, at::Tensor const&, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional, bool, c10::optionalc10::MemoryFormat) + 0xf5 (0x7fdd2d6f7005 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #16: + 0x3db99bb (0x7fdd2f0b19bb in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #17: + 0x3db9e2e (0x7fdd2f0b1e2e in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #18: at::_ops::_to_copy::call(at::Tensor const&, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional, bool, c10::optionalc10::MemoryFormat) + 0x1f9 (0x7fdd2d777569 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #19: at::native::to(at::Tensor const&, c10::Device, c10::ScalarType, bool, bool, c10::optionalc10::MemoryFormat) + 0xc7 (0x7fdd2d2b60f7 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #20: + 0x2d6fb59 (0x7fdd2e067b59 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #21: at::_ops::to_device::call(at::Tensor const&, c10::Device, c10::ScalarType, bool, bool, c10::optionalc10::MemoryFormat) + 0x1ba (0x7fdd2d8dea6a in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #22: torch::jit::Unpickler::readInstruction() + 0x1af0 (0x7fdd300b42a0 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #23: torch::jit::Unpickler::run() + 0x90 (0x7fdd300b5080 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #24: torch::jit::Unpickler::parse_ivalue() + 0x18 (0x7fdd300b51d8 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #25: torch::jit::readArchiveAndTensors(std::string const&, std::string const&, std::string const&, c10::optional<std::function<c10::StrongTypePtr (c10::QualifiedName const&)> >, c10::optional<std::function<c10::intrusive_ptr<c10::ivalue::Object, c10::detail::intrusive_target_default_null_typec10::ivalue::Object > (c10::StrongTypePtr, c10::IValue)> >, c10::optionalc10::Device, caffe2::serialize::PyTorchStreamReader&, c10::Type::SingletonOrSharedTypePtrc10::Type (*)(std::string const&), std::shared_ptrtorch::jit::DeserializationStorageContext) + 0x45a (0x7fdd300726fa in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #26: + 0x4d65297 (0x7fdd3005d297 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #27: + 0x4d67fdb (0x7fdd3005ffdb in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #28: torch::jit::import_ir_module(std::shared_ptrtorch::jit::CompilationUnit, std::string const&, c10::optionalc10::Device, std::unordered_map<std::string, std::string, std::hashstd::string, std::equal_tostd::string, std::allocator<std::pair<std::string const, std::string> > >&) + 0x3a2 (0x7fdd30061a12 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #29: torch::jit::import_ir_module(std::shared_ptrtorch::jit::CompilationUnit, std::string const&, c10::optionalc10::Device) + 0x7b (0x7fdd3006212b in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #30: torch::jit::load(std::string const&, c10::optionalc10::Device) + 0xa5 (0x7fdd30062205 in /home/Raman/lammps-mace-gpu/libtorch-gpu/lib/libtorch_cpu.so)
frame #31: LAMMPS_NS::PairMACE::coeff(int, char**) + 0x115 (0x7fdd6ecfc625 in /home/Raman/lammps-mace-gpu/lammps/build-kokkos-cuda/liblammps.so.0)
frame #32: LAMMPS_NS::Input::pair_coeff() + 0x1e3 (0x7fdd6eaf4b73 in /home/Raman/lammps-mace-gpu/lammps/build-kokkos-cuda/liblammps.so.0)
frame #33: LAMMPS_NS::Input::execute_command() + 0x76e (0x7fdd6eafa3de in /home/Raman/lammps-mace-gpu/lammps/build-kokkos-cuda/liblammps.so.0)
frame #34: LAMMPS_NS::Input::file() + 0x155 (0x7fdd6eafacb5 in /home/Raman/lammps-mace-gpu/lammps/build-kokkos-cuda/liblammps.so.0)
frame #35: /home/Raman/lammps-mace-gpu/lammps/build-kokkos-cuda/lmp() [0x404528]
frame #36: __libc_start_main + 0xf5 (0x7fdd6d4ef555 in /lib64/libc.so.6)
frame #37: /home/Raman/lammps-mace-gpu/lammps/build-kokkos-cuda/lmp() [0x40467e]

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2

[Amitcuhp]

First I have trained using develop branch .
After that converted the model by create-lammps.py script.
Then I am not able to use it.

[wcwitt]

It’s hard for us to help you from limited information. What is your LAMMPS script? How are you launching LAMMPS? It looks like maybe you are using 4 MPI processes. Are you also using no_domain_decomposition? Those would be incompatible.

…

On Fri, 24 Nov 2023 at 09:58, Amitcuhp ***@***.***> wrote: First I have trained using develop branch . After that converted the model by create-lammps.py script. Then I am not able to use it. — Reply to this email directly, view it on GitHub <#238 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACXHHTVYK3CYXEEJG7EQ4PDYGCYYZAVCNFSM6AAAAAA7Y6J6HGVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTQMRVG44DOOJYHE> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[Amitcuhp]

Oh sorry sir, got it. It is working fine

[nikhilss219]

Hi @Amitcuhp : Can you please guide me the steps that you followed for installation of LAMMPS for MACE.

[Amitcuhp]

1. Installed Spack
   Then downloaded the cudnn@8.2.0.53-11.3, cuda@11.0.2, gcc@8.2.0 and loaded by spack.

2. Then as usual followed the https://mace-docs.readthedocs.io/en/latest/guide/lammps.html
   mkdir lammps-mace-gpu
   cd lammps-mace-gpu
   git clone --branch=mace --depth=1 https://github.com/ACEsuit/lammps
   wget https://download.pytorch.org/libtorch/cu117/libtorch-cxx11-abi-shared-with-deps-1.13.1%2Bcu117.zip
   unzip libtorch-cxx11-abi-shared-with-deps-1.13.1+cu117.zip
   mv libtorch libtorch-gpu

(Here the libtorch-cxx version you have to look for your machine, for my machine the cu116 worked)

3. cd lammps
   mkdir build-kokkos-cuda
   cd build-kokkos-cuda
   cmake
   -D CMAKE_BUILD_TYPE=Release
   -D CMAKE_INSTALL_PREFIX=$(pwd)
   -D BUILD_MPI=yes
   -D BUILD_OMP=yes
   -D BUILD_SHARED_LIBS=yes
   -D LAMMPS_EXCEPTIONS=yes
   -D PKG_KOKKOS=yes
   -D Kokkos_ARCH_AMDAVX=yes
   -D Kokkos_ARCH_AMPERE100=yes
   -D Kokkos_ENABLE_CUDA=yes
   -D Kokkos_ENABLE_OPENMP=yes
   -D Kokkos_ENABLE_DEBUG=no
   -D Kokkos_ENABLE_DEBUG_BOUNDS_CHECK=no
   -D Kokkos_ENABLE_CUDA_UVM=no
   -D CMAKE_CXX_COMPILER=$(pwd)/../lib/kokkos/bin/nvcc_wrapper
   -D PKG_ML-MACE=yes
   -D CMAKE_PREFIX_PATH=$(pwd)/../../libtorch-gpu
   ../cmake

4. make -j 12

[nikhilss219]

Thanks for the prompt reply @Amitcuhp. I am still facing an error with this installation. I followed the steps that you have listed. I face issues during the make -j 12 command.
I have changed the cu117 version to cu116 version also. You have mentioned that i should select the correct cu*** version for my machine. How do you determine this.
I have also added the errors that are shown after the make command reaches 100%.

/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSV_bufferSize@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSM_createDescr@libcusparse.so.11'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::Warning::Warning(c10::variant<c10::Warning::UserWarning, c10::Warning::DeprecationWarning>, c10::SourceLocation const&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&, bool)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::chunk_nested_tensor(at::Tensor const&, long, long)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSM_analysis@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::nested_dense_elementwise_stub'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSV_destroyDescr@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::max_unary_out(at::Tensor const&, at::Tensor&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::qkv_projection(at::Tensor const&, at::Tensor const&, at::Tensor const&, long, at::Tensor const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::NestedTensor_tanh(at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::SymInt::toSymNodeImpl() const' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::copy_nested_(at::Tensor&, at::Tensor const&, bool)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::dense_dim_strided(at::Tensor const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::NestedTensor_tanh_(at::Tensor&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10d::Store::set(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::threshold_backward_sparse_compressed_out(at::Tensor const&, at::Tensor const&, c10::Scalar const&, at::Tensor&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::_ops::narrow::call(at::Tensor const&, long, c10::SymInt, c10::SymInt)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSV_createDescr@libcusparse.so.11'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::squeeze_dim_nested(at::Tensor const&, long)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::ops::split_with_sizes::call(at::Tensor const&, c10::ArrayRefc10::SymInt, long)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::bmm_nt(at::Tensor const&, at::Tensor const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::sum_coo(at::Tensor const&, c10::optionalc10::ScalarType)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::cuda::CUDACachingAllocator::allocator' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSDDMM_preprocess@libcusparse.so.11'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::_ops::_efficient_attention_forward::call(at::Tensor const&, at::Tensor const&, at::Tensor const&, c10::optional<at::Tensor> const&, c10::optional<at::Tensor> const&, c10::optional<long>, bool, bool)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::NestedTensor_div_Tensor(at::Tensor const&, at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSV_analysis@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::fill_nested(at::Tensor&, at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::SymFloat::toSymNodeImpl() const' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::_to_copy_nested(at::Tensor const&, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional, bool, c10::optionalc10::MemoryFormat)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSM_bufferSize@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::unsqueeze_nested(at::Tensor const&, long)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::NestedTensor_neg_(at::Tensor&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::relu_sparse(at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::Context::userEnabledMemEfficientSDP() const' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::NestedTensor_neg(at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::bmm_nn(at::Tensor&, at::Tensor const&, at::Tensor const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::SymInt::SymInt(c10::intrusive_ptr<c10::SymNodeImpl, c10::detail::intrusive_target_default_null_typec10::SymNodeImpl >)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::_ops::pad::call(at::Tensor const&, c10::ArrayRef<c10::SymInt>, c10::basic_string_view<char>, c10::optional<double>)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSDDMM@libcusparse.so.11'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::Warning::Warning(c10::variant<c10::Warning::UserWarning, c10::Warning::DeprecationWarning>, c10::SourceLocation, char const*, bool)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::_ops::sparse_coo_tensor_with_dims_and_tensors::call(c10::SymInt, c10::SymInt, c10::ArrayRefc10::SymInt, at::Tensor const&, at::Tensor const&, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSM_solve@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::relu_sparse(at::Tensor&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::narrow_symint(at::Tensor const&, long, c10::SymInt, c10::SymInt)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::cuda::getFreeMutex()'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to torch::Library::_impl(char const*, torch::CppFunction&&, torch::_RegisterOrVerify) &' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::threshold_backward_sparse_compressed(at::Tensor const&, at::Tensor const&, c10::Scalar const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::nested_layer_norm(at::Tensor const&, c10::ArrayRef<long>, c10::optional<at::Tensor> const&, c10::optional<at::Tensor> const&, double)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::NestedTensor_div_Scalar(at::Tensor const&, c10::Scalar const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::fill_nested_(at::Tensor&, c10::Scalar const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::cuda::c10_cuda_check_implementation(char const*, char const*, int, bool)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::masked_softmax(at::Tensor&, c10::optional<at::Tensor>, at::Tensor const&, c10::optional<long>)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::squeeze_nested(at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::warn(c10::Warning const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to c10::WarningUtils::get_warnAlways()'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSV_solve@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::diag_out(at::Tensor const&, long, at::Tensor&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::sparse_dim_strided(at::Tensor const&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSDDMM_bufferSize@libcusparse.so.11'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to cusparseSpSM_destroyDescr@libcusparse.so.11' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::transform0213_gemm_nt_bias(at::Tensor const&, at::Tensor const&, at::Tensor const&, at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to long c10::detail::maybe_wrap_dim_slow<long>(long, long, bool)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::threshold_backward_sparse(at::Tensor const&, at::Tensor const&, c10::Scalar const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::threshold_backward_sparse_out(at::Tensor const&, at::Tensor const&, c10::Scalar const&, at::Tensor&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::relu_sparse_csr(at::Tensor const&)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::relu_sparse_csr_(at::Tensor&)' /usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to at::native::empty_like_nested(at::Tensor const&, c10::optionalc10::ScalarType, c10::optionalc10::Layout, c10::optionalc10::Device, c10::optional, c10::optionalc10::MemoryFormat)'
/usr/bin/ld: /usr/local/lib/python3.8/dist-packages/torch/lib/libtorch_cuda.so: undefined reference to `cusparseSpMatSetAttribute@libcusparse.so.11'
collect2: error: ld returned 1 exit status
make[2]: *** [CMakeFiles/lmp.dir/build.make:100: lmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:358: CMakeFiles/lmp.dir/all] Error 2
make: *** [Makefile:136: all] Error 2

Thanks again.

[nikhilss219]

Hi @Amitcuhp , I was able to compile using your instructions thanks a lot.