Compiling with intel 19.1.2 compiler fails.

[ceiag]

Hi,

Looking to compile Lammps stable 29Aug24 release with ML-Pace, however when it comes to compiling ML-PACE it errors with following....

[ 27%] Building CXX object build-pace/CMakeFiles/pace.dir/ML-PACE/ace-evaluator/ace_radial.cpp.o
/opt/apps/apps/intel-19.1/lammps/build/lammps-29Aug2024/build/lammps-user-pace-v.2023.11.25.fix/ML-PACE/ace-evaluator/ace_radial.cpp(84): error: copy-list-initialization cannot use a constructor marked "explicit"
          return {phi, dphi, d2phi};
                 ^

/opt/apps/apps/intel-19.1/lammps/build/lammps-29Aug2024/build/lammps-user-pace-v.2023.11.25.fix/ML-PACE/ace-evaluator/ace_radial.cpp(101): error: copy-list-initialization cannot use a constructor marked "explicit"
          return {E_ij, dE_ij, dE2_ij};
                 ^

compilation aborted for /opt/apps/apps/intel-19.1/lammps/build/lammps-29Aug2024/build/lammps-user-pace-v.2023.11.25.fix/ML-PACE/ace-evaluator/ace_radial.cpp (code 2)
gmake[2]: *** [build-pace/CMakeFiles/pace.dir/ML-PACE/ace-evaluator/ace_radial.cpp.o] Error 2
gmake[1]: *** [build-pace/CMakeFiles/pace.dir/all] Error 2
gmake: *** [all] Error 2

See below for Cmake build settings Config used

-- The CXX compiler identification is Intel 19.1.2.20200623
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/bin/intel64/icpc - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Found Git: /bin/git (found version "1.8.3.1") 
-- Appending /opt/apps/libs/nvidia-cuda/toolkit/12.2.2/lib64:/opt/apps/libs/nvidia-cuda/toolkit/12.2.2/lib64/stubs:/opt/apps/libs//intel-19.1/netcdf/4.9.2/lib:/opt/apps/libs//intel-19.1/hdf5/1.14.1/lib:/opt/apps/libs/intel/zlib/1.2.13/lib:/opt/apps/libs/ucx/1.10.1/lib:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/ipp/lib/intel64:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/tbb/lib/intel64/gcc4.8:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/daal/lib/intel64_lin:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/tbb/lib/intel64_lin/gcc4.8 to CMAKE_LIBRARY_PATH: /opt/apps/libs/nvidia-cuda/toolkit/12.2.2/lib64:/opt/apps/libs/nvidia-cuda/toolkit/12.2.2/lib64/stubs:/opt/apps/libs//intel-19.1/netcdf/4.9.2/lib:/opt/apps/libs//intel-19.1/hdf5/1.14.1/lib:/opt/apps/libs/intel/zlib/1.2.13/lib:/opt/apps/libs/ucx/1.10.1/lib:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/ipp/lib/intel64:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/tbb/lib/intel64/gcc4.8:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/daal/lib/intel64_lin:/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/tbb/lib/intel64_lin/gcc4.8
-- Running check for auto-generated files from make-based build system
-- Found MPI_CXX: /opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi.so (found version "3.1") 
-- Found MPI: TRUE (found version "3.1")  
-- Looking for C++ include omp.h
-- Looking for C++ include omp.h - found
-- Found OpenMP_CXX: -qopenmp (found version "5.0") 
-- Found OpenMP: TRUE (found version "5.0") found components: CXX 
-- The C compiler identification is Intel 19.1.2.20200623
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/bin/intel64/icc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Looking for sgemm_
-- Looking for sgemm_ - not found
-- Looking for pthread.h
-- Looking for pthread.h - found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed
-- Looking for pthread_create in pthreads
-- Looking for pthread_create in pthreads - not found
-- Looking for pthread_create in pthread
-- Looking for pthread_create in pthread - found
-- Found Threads: TRUE  
-- Looking for sgemm_
-- Looking for sgemm_ - found
-- Found BLAS: /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so;/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_intel_thread.so;/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_core.so;/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libiomp5.so;-lpthread;-lm;-ldl  
-- Looking for cheev_
-- Looking for cheev_ - found
-- Found LAPACK: /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so;/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_intel_thread.so;/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_core.so;/opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libiomp5.so;-lpthread;-lm;-ldl;-lpthread;-lm;-ldl  
-- Found CURL: /usr/lib64/libcurl.so (found version "7.29.0") found components: HTTP HTTPS 
-- Found JPEG: /usr/lib64/libjpeg.so (found version "62") 
-- Found PNG: /usr/lib64/libpng.so (found version "1.5.13") 
-- Found ZLIB: /usr/lib64/libz.so (found version "1.2.7") 
-- Found GZIP: /bin/gzip  
-- Could NOT find FFMPEG (missing: FFMPEG_EXECUTABLE) 
-- Found PkgConfig: /bin/pkg-config (found version "0.27.1") 
-- Checking for module 'fftw3'
--   Found fftw3, version 3.3.3
-- Found MKL: /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64/libmkl_rt.so  
-- Found VORO: /opt/apps/apps/intel-19.1/lammps/external/voro++/0.4.6/lib/libvoro++.so  
-- MDI download requested - we will build our own
-- Found NetCDF: /opt/apps/libs/intel-19.1/netcdf/4.9.2/lib/libnetcdf.so  
-- Trying to find PNetCDF using LD_LIBRARY_PATH (we're desperate)...
-- Could NOT find PNetCDF (missing: PNETCDF_LIBRARIES PNETCDF_INCLUDES) 
-- Found GSL: /usr/include (found version "1.15") 
-- PLUMED download requested - we will build our own
-- The Fortran compiler identification is Intel 19.1.2.20200623
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/bin/intel64/ifort - skipped
-- Found MPI_C: /opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi.so (found version "3.1") 
-- Found MPI_Fortran: /opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi_usempif08.so (found version "3.1") 
-- Found MPI: TRUE (found version "3.1")  
-- ScaFaCoS download requested - we will build our own
-- Could NOT find Eigen3 (missing: Eigen3_DIR)
-- Eigen3 download requested - we will build our own
-- Found CURL: /usr/lib64/libcurl.so (found version "7.29.0")  
-- Found KIM-API: /opt/apps/apps/intel-19.1/lammps/external/kim-api-2.3.0/lib64/libkim-api.so.2.3.0
-- Checking for module 'libzstd>=1.4'
--   Found libzstd, version 1.5.5
-- Downloading https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz
-- Found CUDA: /opt/apps/libs/nvidia-cuda/toolkit/12.2.2 (found version "12.2") 
-- Found OpenMP_CXX: -qopenmp (found version "5.0") 
-- Generating style headers...
-- Generating package headers...
-- Generating lmpinstalledpkgs.h...
-- Found FFTW3: /usr/lib64/libfftw3.so  
-- Found Python3: /bin/python3.6 (found version "3.6.8") found components: Interpreter 
-- Could NOT find ClangFormat (missing: ClangFormat_EXECUTABLE) (Required is at least version "11.0")
-- The following tools and libraries have been found and configured:
 * Git
 * JPEG
 * PNG
 * MKL
 * VORO
 * NetCDF
 * LAPACK
 * BLAS
 * GSL
 * MPI
 * CURL
 * KIM-API (required version >= 2.2.0)
 * ZLIB
 * Threads
 * CUDA
 * OpenMP
 * PkgConfig
 * FFTW3
 * Python3

-- <<< Build configuration >>>
   LAMMPS Version:   20240829 
   Operating System: Linux CentOS 7
   CMake Version:    3.23.0
   Build type:       Release
   Install path:     /opt/apps/apps/intel-19.1/lammps/lammps-29Aug2024-allpackages-user-plumed
   Generator:        Unix Makefiles using /bin/gmake
-- Enabled packages: ASPHERE;BOCS;BODY;BROWNIAN;CG-DNA;CLASS2;COLLOID;COLVARS;COMPRESS;CORESHELL;DIELECTRIC;DIFFRACTION;DIPOLE;DPD-BASIC;DPD-MESO;DPD-REACT;DPD-SMOOTH;DRUDE;EFF;EXTRA-COMPUTE;EXTRA-FIX;EXTRA-MOLECULE;EXTRA-PAIR;FEP;GPU;GRANULAR;INTERLAYER;KIM;KSPACE;MACHDYN;MANYBODY;MC;MDI;MEAM;MESONT;MISC;ML-PACE;ML-SNAP;MOFFF;MOLECULE;MOLFILE;NETCDF;OPENMP;OPT;ORIENT;PERI;PHONON;PLUGIN;PLUMED;POEMS;PTM;QEQ;REACTION;REAXFF;REPLICA;RIGID;SCAFACOS;SHOCK;SPH;SPIN;SRD;TALLY;UEF;VORONOI;YAFF
-- <<< Compilers and Flags: >>>
-- C++ Compiler:     /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/bin/intel64/icpc
      Type:          Intel
      Version:       19.1.2.20200623
      C++ Standard:  11
      C++ Flags:     -restrict -O3 -msse4.2 -axCORE-AVX512,CORE-AVX2,AVX -DNDEBUG
      Defines:       LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_CURL;LAMMPS_JPEG;LAMMPS_PNG;LAMMPS_GZIP;FFT_MKL;FFT_MKL_THREADS;LMP_MDI;LMP_HAS_NETCDF;NC_64BIT_DATA=0x0020;EIGEN_NO_CUDA;LMP_KIM_CURL;LAMMPS_ZSTD;LMP_OPENMP;LMP_GPU;LMP_PLUGIN
-- Fortran Compiler: /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/bin/intel64/ifort
      Type:          Intel
      Version:       19.1.2.20200623
      Fortran Flags: -O3 -msse4.2 -axCORE-AVX512,CORE-AVX2,AVX -DNDEBUG
-- C compiler:       /opt/apps/compilers/intel/19.1.2/compilers_and_libraries_2020.2.254/linux/bin/intel64/icc
      Type:          Intel
      Version:       19.1.2.20200623
      C Flags:       -O3 -msse4.2 -axCORE-AVX512,CORE-AVX2,AVX -DNDEBUG
-- <<< Linker flags: >>>
-- Executable name:  lmp
-- Static library flags:    
-- <<< MPI flags >>>
-- MPI_defines:      MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
-- MPI includes:     /opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/include
-- MPI libraries:    /opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi.so;/opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi_usempif08.so;/opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi_usempi_ignore_tkr.so;/opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi_mpifh.so;/opt/apps/mpi/intel/openmpi/4.1.1-ucx-1.10.1--intel-19.1.2/lib/libmpi.so
-- <<< GPU package settings >>>
-- GPU API:                  CUDA
-- CUDA Compiler:            /opt/apps/libs/nvidia-cuda/toolkit/12.2.2/bin/nvcc
-- GPU default architecture: sm_70
-- GPU binning with CUDPP:   OFF
-- CUDA MPS support:         OFF
-- GPU precision:            DOUBLE
-- <<< FFT settings >>>
-- Primary FFT lib:  MKL
-- Using double precision FFTs
-- Using threaded FFTs
-- Using builtin distributed FFT algorithms
-- <<< Building Tools >>>
-- Configuring done
-- Generating done
-- Build files have been written to: /opt/apps/apps/intel-19.1/lammps/build/lammps-29Aug2024/build

Any advice would be greatly appreciated.

Thanks