Building RXMD with librxmdtorch complains about undefined references

[TaufeqRazakh]

cd src && make rxmdtorch
make[1]: Entering directory '/home/razakh/RXMD/src'
make -C ../rxmdtorch/build
make[2]: Entering directory '/home/razakh/RXMD/rxmdtorch/build'
make[3]: Entering directory '/home/razakh/RXMD/rxmdtorch/build'
make[4]: Entering directory '/home/razakh/RXMD/rxmdtorch/build'
make[4]: Leaving directory '/home/razakh/RXMD/rxmdtorch/build'
[100%] Built target rxmdtorch
make[3]: Leaving directory '/home/razakh/RXMD/rxmdtorch/build'
make[2]: Leaving directory '/home/razakh/RXMD/rxmdtorch/build'
mpif90  -L../rxmdtorch/build   -o ../rxmd module.o utils.o memory.o velocity.o pot.o fileio.o comm.o init.o bo.o qeq.o reaxff.o main.o pqeq.o cmdline.o lists.o msd.o ensembles.o constant.o remd_pot_ANN_original.o fnn.o shortrep.o symmfunc.o rxmdnn.o nnmm.o stepmod.o harmopot.o  -lrxmdtorch -lstdc++ 
ld: ../rxmdtorch/build/librxmdtorch.a(rxmdtorch.cpp.o): in function `RXMDNN::get_nn_force(int, int, int, void*, void*, void*, void*, double&)':
rxmdtorch.cpp:(.text._ZN6RXMDNN12get_nn_forceEiiiPvS0_S0_S0_Rd[_ZN6RXMDNN12get_nn_forceEiiiPvS0_S0_S0_Rd]+0x529): undefined reference to `long* at::TensorBase::data_ptr<long>() const'
ld: rxmdtorch.cpp:(.text._ZN6RXMDNN12get_nn_forceEiiiPvS0_S0_S0_Rd[_ZN6RXMDNN12get_nn_forceEiiiPvS0_S0_S0_Rd]+0x645): undefined reference to `c10::UndefinedTensorImpl::_singleton'
ld: rxmdtorch.cpp:(.text._ZN6RXMDNN12get_nn_forceEiiiPvS0_S0_S0_Rd[_ZN6RXMDNN12get_nn_forceEiiiPvS0_S0_S0_Rd]+0x656): undefined reference to `c10::UndefinedTensorImpl::_singleton'

[TaufeqRazakh]

When adding librxmdtorch is a dynamic library to RXMD, it should have the necessary libraries, however the dependent libraries are failing to be found.

Commands from project dir:

cd rxmdtorch/
source   configs/build_sunspot.sh 
cd ../../
make torch

[ye-luo]

Simple fix as introducing CMake into rxmd.

[TaufeqRazakh]

Opened new PR #51

[TaufeqRazakh]

Not catching IntelLLVM compiler ID and missing SYCL on sunspot when using custom IntelDPCPPConfig-modified.cmake

SYCL feature test compile failed!
compile output is: 
CMake Error at CMake/IntelDPCPPConfig-modified.cmake:263 (SYCL_FEATURE_TEST_EXTRACT):
  SYCL_FEATURE_TEST_EXTRACT Function invoked with incorrect arguments for
  function named: SYCL_FEATURE_TEST_EXTRACT
Call Stack (most recent call first):
  CMakeLists.txt:83 (find_package)


-- The SYCL compiler is SYCL_COMPILER-NOTFOUND
-- The SYCL Flags are -fsycl
-- The SYCL Language Version is 
CMake Error at /soft/datascience/aurora_models_frameworks-2023.1/share/cmake-3.19/Modules/FindPackageHandleStandardArgs.cmake:218 (message):
  Could NOT find IntelDPCPP (missing: SYCL_INCLUDE_DIR SYCL_LIBRARY_DIR
  SYCL_LIBRARY)

      Reason given by package: SYCL: It appears that the /soft/restricted/CNDA/updates/2023.05.15.001/oneapi/compiler/eng-20230614/compiler/linux/bin/icpx does not support SYCL

Call Stack (most recent call first):
  /soft/datascience/aurora_models_frameworks-2023.1/share/cmake-3.19/Modules/FindPackageHandleStandardArgs.cmake:582 (_FPHSA_FAILURE_MESSAGE)
  CMake/IntelDPCPPConfig-modified.cmake:293 (find_package_handle_standard_args)
  CMakeLists.txt:83 (find_package)


CMake Error at CMakeLists.txt:83 (find_package):
  Found package configuration file:

    /home/razakh/RXMD/CMake/IntelDPCPPConfig-modified.cmake

  but it set IntelDPCPP_FOUND to FALSE so package "IntelDPCPP" is considered
  to be NOT FOUND.  Reason given by package:

  SYCL: It appears that the
  /soft/restricted/CNDA/updates/2023.05.15.001/oneapi/compiler/eng-20230614/compiler/linux/bin/icpx
  does not support SYCL

[TaufeqRazakh]

Not catching IntelLLVM compiler ID and missing SYCL on sunspot when using custom IntelDPCPPConfig-modified.cmake

SYCL feature test compile failed!
compile output is: 
CMake Error at CMake/IntelDPCPPConfig-modified.cmake:263 (SYCL_FEATURE_TEST_EXTRACT):
  SYCL_FEATURE_TEST_EXTRACT Function invoked with incorrect arguments for
  function named: SYCL_FEATURE_TEST_EXTRACT
Call Stack (most recent call first):
  CMakeLists.txt:83 (find_package)


-- The SYCL compiler is SYCL_COMPILER-NOTFOUND
-- The SYCL Flags are -fsycl
-- The SYCL Language Version is 
CMake Error at /soft/datascience/aurora_models_frameworks-2023.1/share/cmake-3.19/Modules/FindPackageHandleStandardArgs.cmake:218 (message):
  Could NOT find IntelDPCPP (missing: SYCL_INCLUDE_DIR SYCL_LIBRARY_DIR
  SYCL_LIBRARY)

      Reason given by package: SYCL: It appears that the /soft/restricted/CNDA/updates/2023.05.15.001/oneapi/compiler/eng-20230614/compiler/linux/bin/icpx does not support SYCL

Call Stack (most recent call first):
  /soft/datascience/aurora_models_frameworks-2023.1/share/cmake-3.19/Modules/FindPackageHandleStandardArgs.cmake:582 (_FPHSA_FAILURE_MESSAGE)
  CMake/IntelDPCPPConfig-modified.cmake:293 (find_package_handle_standard_args)
  CMakeLists.txt:83 (find_package)


CMake Error at CMakeLists.txt:83 (find_package):
  Found package configuration file:

    /home/razakh/RXMD/CMake/IntelDPCPPConfig-modified.cmake

  but it set IntelDPCPP_FOUND to FALSE so package "IntelDPCPP" is considered
  to be NOT FOUND.  Reason given by package:

  SYCL: It appears that the
  /soft/restricted/CNDA/updates/2023.05.15.001/oneapi/compiler/eng-20230614/compiler/linux/bin/icpx
  does not support SYCL

Fixed by changing find_package(IntelDPCPP) to find_package(IntelSYCL)

[TaufeqRazakh]

Closing this issue since the undefined references is from building with Makefile. With the new PR #51 to change the build system to CMake, this error is no longer reproducible.
Thank you @ye-luo