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View Code? Open in Web Editor NEWGPU-accelerated coupled cluster with density fitting
License: GNU General Public License v2.0
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I want to compile this!
Ok, I've upgraded my CUDA from 0 to 9.2 (no drivers; yes compilers; yes toolkit), downgraded my Intel from 2018.0.3 to 2017.0.4 (at cuda's prompting), and configured it ok:
(cuda) psilocaluser@bash:psinet:/home/psilocaluser/gits/gpu_dfcc: (master) rm -rf build/ && cmake -C /home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/share/cmake/psi4/psi4PluginCache.cmake -DCMAKE_PREFIX_PATH=/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4 -H. -Bbuild -DCMAKE_CUDA_COMPILER=/theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/bin/nvcc -DCUDA_TOOLKIT_ROOT_DIR=/theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/ -DCMAKE_CXX_COMPILER=/theoryfs2/common/software/intel2017/compilers_and_libraries_2017.4.196/linux/bin/intel64/icpc -DCMAKE_C_COMPILER=/theoryfs2/common/software/intel2017/compilers_and_libraries_2017.4.196/linux/bin/intel64/icc
loading initial cache file /home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/share/cmake/psi4/psi4PluginCache.cmake
-- The CXX compiler identification is Intel 17.0.4.20170411
-- The CUDA compiler identification is NVIDIA 9.2.88
-- Check for working CXX compiler: /theoryfs2/common/software/intel2017/compilers_and_libraries_2017.4.196/linux/bin/intel64/icpc
-- Check for working CXX compiler: /theoryfs2/common/software/intel2017/compilers_and_libraries_2017.4.196/linux/bin/intel64/icpc -- works
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Check for working CUDA compiler: /theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/bin/nvcc
-- Check for working CUDA compiler: /theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/bin/nvcc -- works
-- Detecting CUDA compiler ABI info
-- Detecting CUDA compiler ABI info - done
-- Looking for C++ include pthread.h
-- Looking for C++ include pthread.h - found
-- Looking for pthread_create
-- Looking for pthread_create - not found
-- 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
-- Found CUDA: /theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/ (found version "9.2")
-- Psi4 script: /home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/bin/psi4
-- Psi4 headers: /home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include
-- Psi4 library: /home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/lib//psi4/core.so
-- Psi4 sys.path: /home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/lib/
-- Psi4 components: chemps2;dkh;libefp;erd;gdma;pcmsolver;simint
-- Python executable: /home/psilocaluser/toolchainconda/envs/p4dev36/bin/python
-- Found PythonInterp: /home/psilocaluser/toolchainconda/envs/p4dev36/bin/python (found version "3.6.2")
-- Found PythonLibs: /home/psilocaluser/toolchainconda/envs/p4dev36/lib/libpython3.6m.so
-- Detecting MathOpenMP -- ?OpenMP=ON, ?MKL= MKL, CXX=Intel
-- Found TargetOpenMP: Found TargetOpenMP: /theoryfs2/common/software/intel2017/compilers_and_libraries_2017.4.196/linux/compiler/lib/intel64_lin/libiomp5.so;/home/psilocaluser/toolchainconda/envs/p4dev36/x86_64-conda_cos6-linux-gnu/sysroot/usr/lib/libpthread.so
-- Found MathOpenMP: Found MathOpenMP:
-- Plugin install prefix: /home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4
-- Plugin module install: lib//gpu_dfcc
-- Configuring done
-- Generating done
-- Build files have been written to: /home/psilocaluser/gits/gpu_dfcc/build
But when building, get:
/home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -H/home/psilocaluser/gits/gpu_dfcc -B/home/psilocaluser/gits/gpu_dfcc/build --check-build-system CMakeFiles/Makefile.cmake 0
/home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -E cmake_progress_start /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/progress.marks
make -f CMakeFiles/Makefile2 all
make[1]: Entering directory `/home/psilocaluser/gits/gpu_dfcc/build'
make -f CMakeFiles/gpu_dfcc.dir/build.make CMakeFiles/gpu_dfcc.dir/depend
make[2]: Entering directory `/home/psilocaluser/gits/gpu_dfcc/build'
[ 14%] Building NVCC (Device) object CMakeFiles/gpu_dfcc.dir/gpu_dfcc_generated_ccsd.cu.o
cd /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir && /home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -E make_directory /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//.
cd /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir && /home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -D verbose:BOOL=1 -D build_configuration:STRING= -D generated_file:STRING=/home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o -D generated_cubin_file:STRING=/home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o.cubin.txt -P /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.cmake
-- Removing /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o
/home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -E remove /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o
-- Generating dependency file: /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.NVCC-depend
/theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/bin/nvcc -M -D__CUDACC__ /home/psilocaluser/gits/gpu_dfcc/ccsd.cu -o /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.NVCC-depend -ccbin /theoryfs2/common/software/intel2017/compilers_and_libraries_2017.4.196/linux/bin/intel64/icc -m64 --std c++11 -Dgpu_dfcc_EXPORTS -Xcompiler ,\"-gnu-prefix=/home/psilocaluser/toolchainconda/envs/p4dev36/bin/x86_64-conda_cos6-linux-gnu-\",\"--sysroot=/home/psilocaluser/toolchainconda/envs/p4dev36/x86_64-conda_cos6-linux-gnu/sysroot\",\"-xHost\",\"-fPIC\",\"-g\" -Xcompiler -fopenmp -DNVCC -I/theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/include -I/home/psilocaluser/toolchainconda/envs/p4dev36/include/python3.6m -I/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include
-- Generating temporary cmake readable file: /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend.tmp
/home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -D input_file:FILEPATH=/home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.NVCC-depend -D output_file:FILEPATH=/home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend.tmp -D verbose=1 -P /home/psilocaluser/toolchainconda/envs/cuda/share/cmake-3.11/Modules/FindCUDA/make2cmake.cmake
-- Copy if different /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend.tmp to /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend
/home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -E copy_if_different /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend.tmp /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend
-- Removing /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend.tmp and /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.NVCC-depend
/home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -E remove /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.depend.tmp /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//gpu_dfcc_generated_ccsd.cu.o.NVCC-depend
-- Generating /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o
/theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/bin/nvcc /home/psilocaluser/gits/gpu_dfcc/ccsd.cu -c -o /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o -ccbin /theoryfs2/common/software/intel2017/compilers_and_libraries_2017.4.196/linux/bin/intel64/icc -m64 --std c++11 -Dgpu_dfcc_EXPORTS -Xcompiler ,\"-gnu-prefix=/home/psilocaluser/toolchainconda/envs/p4dev36/bin/x86_64-conda_cos6-linux-gnu-\",\"--sysroot=/home/psilocaluser/toolchainconda/envs/p4dev36/x86_64-conda_cos6-linux-gnu/sysroot\",\"-xHost\",\"-fPIC\",\"-g\" -Xcompiler -fopenmp -DNVCC -I/theoryfs2/ds/cdsgroup/psi4-install/cuda-9.2/include -I/home/psilocaluser/toolchainconda/envs/p4dev36/include/python3.6m -I/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(126): warning: overloaded virtual function "psi::DataType::assign" is only partially overridden in class "psi::BooleanDataType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(149): warning: overloaded virtual function "psi::DataType::assign" is only partially overridden in class "psi::IntDataType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(172): warning: overloaded virtual function "psi::DataType::assign" is only partially overridden in class "psi::DoubleDataType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(195): warning: overloaded virtual function "psi::DataType::assign" is only partially overridden in class "psi::StringDataType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(223): warning: overloaded virtual function "psi::DataType::assign" is only partially overridden in class "psi::IStringDataType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(299): warning: overloaded virtual function "psi::DataType::add" is only partially overridden in class "psi::ArrayType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(299): warning: overloaded virtual function "psi::DataType::assign" is only partially overridden in class "psi::ArrayType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(329): warning: overloaded virtual function "psi::DataType::add" is only partially overridden in class "psi::MapType"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(329): warning: overloaded virtual function "psi::DataType::operator[]" is only partially overridden in class "psi::MapType"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__make_not_void<char>]"
(138): here
instantiation of "_Tp *std::addressof(_Tp &) [with _Tp=std::__make_not_void<char>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/ptr_traits.h(142): here
instantiation of "std::pointer_traits<_Tp *>::pointer std::pointer_traits<_Tp *>::pointer_to(std::__make_not_void<std::pointer_traits<_Tp *>::element_type> &) [with _Tp=char]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(166): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::pointer std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_local_data() [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(422): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::basic_string(const std::__cxx11::basic_string<_CharT, _Traits, _Alloc> &) [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libpsio/psio.hpp(119): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__make_not_void<const char>]"
(138): here
instantiation of "_Tp *std::addressof(_Tp &) [with _Tp=std::__make_not_void<const char>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/ptr_traits.h(142): here
instantiation of "std::pointer_traits<_Tp *>::pointer std::pointer_traits<_Tp *>::pointer_to(std::__make_not_void<std::pointer_traits<_Tp *>::element_type> &) [with _Tp=const char]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(176): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::const_pointer std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_local_data() const [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(195): here
instantiation of "__nv_bool std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_is_local() const [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(204): here
instantiation of "void std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_dispose() [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.tcc(228): here
instantiation of "void std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_construct(_FwdIterator, _FwdIterator, std::forward_iterator_tag) [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>, _FwdIterator=char *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(220): here
instantiation of "void std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_construct_aux(_InIterator, _InIterator, std::__false_type) [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>, _InIterator=char *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(239): here
instantiation of "void std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_construct(_InIterator, _InIterator) [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>, _InIterator=char *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(424): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::basic_string(const std::__cxx11::basic_string<_CharT, _Traits, _Alloc> &) [with _CharT=char, _Traits=std::char_traits<char>, _Alloc=std::allocator<char>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libpsio/psio.hpp(119): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__make_not_void<wchar_t>]"
(138): here
instantiation of "_Tp *std::addressof(_Tp &) [with _Tp=std::__make_not_void<wchar_t>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/ptr_traits.h(142): here
instantiation of "std::pointer_traits<_Tp *>::pointer std::pointer_traits<_Tp *>::pointer_to(std::__make_not_void<std::pointer_traits<_Tp *>::element_type> &) [with _Tp=wchar_t]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(166): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::pointer std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_local_data() [with _CharT=wchar_t, _Traits=std::char_traits<wchar_t>, _Alloc=std::allocator<wchar_t>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(516): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::basic_string(std::__cxx11::basic_string<_CharT, _Traits, _Alloc> &&) [with _CharT=wchar_t, _Traits=std::char_traits<wchar_t>, _Alloc=std::allocator<wchar_t>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__make_not_void<const wchar_t>]"
(138): here
instantiation of "_Tp *std::addressof(_Tp &) [with _Tp=std::__make_not_void<const wchar_t>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/ptr_traits.h(142): here
instantiation of "std::pointer_traits<_Tp *>::pointer std::pointer_traits<_Tp *>::pointer_to(std::__make_not_void<std::pointer_traits<_Tp *>::element_type> &) [with _Tp=const wchar_t]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(176): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::const_pointer std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_local_data() const [with _CharT=wchar_t, _Traits=std::char_traits<wchar_t>, _Alloc=std::allocator<wchar_t>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(195): here
instantiation of "__nv_bool std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::_M_is_local() const [with _CharT=wchar_t, _Traits=std::char_traits<wchar_t>, _Alloc=std::allocator<wchar_t>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/basic_string.h(518): here
instantiation of "std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::basic_string(std::__cxx11::basic_string<_CharT, _Traits, _Alloc> &&) [with _CharT=wchar_t, _Traits=std::char_traits<wchar_t>, _Alloc=std::allocator<wchar_t>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=psi::SharedVector]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(83): here
instantiation of "_ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _TrivialValueTypes=false, _InputIterator=__gnu_cxx::__normal_iterator<const psi::SharedVector *, std::vector<psi::SharedVector, std::allocator<psi::SharedVector>>>, _ForwardIterator=psi::SharedVector *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(134): here
instantiation of "_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator=__gnu_cxx::__normal_iterator<const psi::SharedVector *, std::vector<psi::SharedVector, std::allocator<psi::SharedVector>>>, _ForwardIterator=psi::SharedVector *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(289): here
instantiation of "_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, std::allocator<_Tp> &) [with _InputIterator=__gnu_cxx::__normal_iterator<const psi::SharedVector *, std::vector<psi::SharedVector, std::allocator<psi::SharedVector>>>, _ForwardIterator=psi::SharedVector *, _Tp=psi::SharedVector]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_vector.h(333): here
instantiation of "std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc> &) [with _Tp=psi::SharedVector, _Alloc=std::allocator<psi::SharedVector>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libmints/wavefunction.h(592): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(83): here
instantiation of "_ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _TrivialValueTypes=false, _InputIterator=__gnu_cxx::__normal_iterator<const std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, std::vector<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>>>, _ForwardIterator=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(134): here
instantiation of "_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator=__gnu_cxx::__normal_iterator<const std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, std::vector<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>>>, _ForwardIterator=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(289): here
instantiation of "_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, std::allocator<_Tp> &) [with _InputIterator=__gnu_cxx::__normal_iterator<const std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, std::vector<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>>>, _ForwardIterator=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, _Tp=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_vector.h(333): here
instantiation of "std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc> &) [with _Tp=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, _Alloc=std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libmints/wavefunction.h(617): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::tuple<double, int, int>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(83): here
instantiation of "_ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _TrivialValueTypes=false, _InputIterator=__gnu_cxx::__normal_iterator<const std::tuple<double, int, int> *, std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>, _ForwardIterator=std::tuple<double, int, int> *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(134): here
instantiation of "_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator=__gnu_cxx::__normal_iterator<const std::tuple<double, int, int> *, std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>, _ForwardIterator=std::tuple<double, int, int> *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(289): here
instantiation of "_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, std::allocator<_Tp> &) [with _InputIterator=__gnu_cxx::__normal_iterator<const std::tuple<double, int, int> *, std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>, _ForwardIterator=std::tuple<double, int, int> *, _Tp=std::tuple<double, int, int>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_vector.h(333): here
instantiation of "std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc> &) [with _Tp=std::tuple<double, int, int>, _Alloc=std::allocator<std::tuple<double, int, int>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_construct.h(75): here
instantiation of "void std::_Construct(_T1 *, _Args &&...) [with _T1=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, _Args=<const std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(83): here
instantiation of "_ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _TrivialValueTypes=false, _InputIterator=__gnu_cxx::__normal_iterator<const std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, std::vector<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>>>, _ForwardIterator=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(134): here
instantiation of "_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator=__gnu_cxx::__normal_iterator<const std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, std::vector<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>>>, _ForwardIterator=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(289): here
instantiation of "_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, std::allocator<_Tp> &) [with _InputIterator=__gnu_cxx::__normal_iterator<const std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, std::vector<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>>>, _ForwardIterator=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>> *, _Tp=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_vector.h(333): here
instantiation of "std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc> &) [with _Tp=std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>, _Alloc=std::allocator<std::vector<std::tuple<double, int, int>, std::allocator<std::tuple<double, int, int>>>>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libmints/wavefunction.h(617): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=psi::Data]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(83): here
instantiation of "_ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _TrivialValueTypes=false, _InputIterator=__gnu_cxx::__normal_iterator<const psi::Data *, std::vector<psi::Data, std::allocator<psi::Data>>>, _ForwardIterator=psi::Data *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(134): here
instantiation of "_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator=__gnu_cxx::__normal_iterator<const psi::Data *, std::vector<psi::Data, std::allocator<psi::Data>>>, _ForwardIterator=psi::Data *]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_uninitialized.h(289): here
instantiation of "_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, std::allocator<_Tp> &) [with _InputIterator=__gnu_cxx::__normal_iterator<const psi::Data *, std::vector<psi::Data, std::allocator<psi::Data>>>, _ForwardIterator=psi::Data *, _Tp=psi::Data]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/stl_vector.h(333): here
instantiation of "std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc> &) [with _Tp=psi::Data, _Alloc=std::allocator<psi::Data>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/liboptions/liboptions.h(323): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__alloc_rebind<std::allocator<psi::NumberValue>, std::_Sp_counted_ptr_inplace<psi::NumberValue, std::allocator<psi::NumberValue>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(53): here
instantiation of "std::__allocated_ptr<_Alloc>::__allocated_ptr(_Alloc &, std::__allocated_ptr<_Alloc>::pointer) [with _Alloc=std::__alloc_rebind<std::allocator<psi::NumberValue>, std::_Sp_counted_ptr_inplace<psi::NumberValue, std::allocator<psi::NumberValue>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(104): here
instantiation of "std::__allocated_ptr<_Alloc> std::__allocate_guarded(_Alloc &) [with _Alloc=std::__alloc_rebind<std::allocator<psi::NumberValue>, std::_Sp_counted_ptr_inplace<psi::NumberValue, std::allocator<psi::NumberValue>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(635): here
instantiation of "std::__shared_count<_Lp>::__shared_count(std::_Sp_make_shared_tag, _Tp *, const _Alloc &, _Args &&...) [with _Lp=__gnu_cxx::_S_atomic, _Tp=psi::NumberValue, _Alloc=std::allocator<psi::NumberValue>, _Args=<double &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(1296): here
instantiation of "std::__shared_ptr<_Tp, _Lp>::__shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::NumberValue, _Lp=__gnu_cxx::_S_atomic, _Alloc=std::allocator<psi::NumberValue>, _Args=<double &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(345): here
instantiation of "std::shared_ptr<_Tp>::shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::NumberValue, _Alloc=std::allocator<psi::NumberValue>, _Args=<double &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(691): here
instantiation of "std::shared_ptr<_Tp> std::allocate_shared<_Tp,_Alloc,_Args...>(const _Alloc &, _Args &&...) [with _Tp=psi::NumberValue, _Alloc=std::allocator<psi::NumberValue>, _Args=<double &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(707): here
instantiation of "std::shared_ptr<_Tp> std::make_shared<_Tp,_Args...>(_Args &&...) [with _Tp=psi::NumberValue, _Args=<double &, __nv_bool &>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libmints/coordentry.h(105): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__alloc_rebind<std::allocator<psi::VariableValue>, std::_Sp_counted_ptr_inplace<psi::VariableValue, std::allocator<psi::VariableValue>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(53): here
instantiation of "std::__allocated_ptr<_Alloc>::__allocated_ptr(_Alloc &, std::__allocated_ptr<_Alloc>::pointer) [with _Alloc=std::__alloc_rebind<std::allocator<psi::VariableValue>, std::_Sp_counted_ptr_inplace<psi::VariableValue, std::allocator<psi::VariableValue>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(104): here
instantiation of "std::__allocated_ptr<_Alloc> std::__allocate_guarded(_Alloc &) [with _Alloc=std::__alloc_rebind<std::allocator<psi::VariableValue>, std::_Sp_counted_ptr_inplace<psi::VariableValue, std::allocator<psi::VariableValue>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(635): here
instantiation of "std::__shared_count<_Lp>::__shared_count(std::_Sp_make_shared_tag, _Tp *, const _Alloc &, _Args &&...) [with _Lp=__gnu_cxx::_S_atomic, _Tp=psi::VariableValue, _Alloc=std::allocator<psi::VariableValue>, _Args=<const std::__cxx11::string &, std::map<std::__cxx11::string, double, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, double>>> &, __nv_bool &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(1296): here
instantiation of "std::__shared_ptr<_Tp, _Lp>::__shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::VariableValue, _Lp=__gnu_cxx::_S_atomic, _Alloc=std::allocator<psi::VariableValue>, _Args=<const std::__cxx11::string &, std::map<std::__cxx11::string, double, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, double>>> &, __nv_bool &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(345): here
instantiation of "std::shared_ptr<_Tp>::shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::VariableValue, _Alloc=std::allocator<psi::VariableValue>, _Args=<const std::__cxx11::string &, std::map<std::__cxx11::string, double, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, double>>> &, __nv_bool &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(691): here
instantiation of "std::shared_ptr<_Tp> std::allocate_shared<_Tp,_Alloc,_Args...>(const _Alloc &, _Args &&...) [with _Tp=psi::VariableValue, _Alloc=std::allocator<psi::VariableValue>, _Args=<const std::__cxx11::string &, std::map<std::__cxx11::string, double, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, double>>> &, __nv_bool &, __nv_bool &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(707): here
instantiation of "std::shared_ptr<_Tp> std::make_shared<_Tp,_Args...>(_Args &&...) [with _Tp=psi::VariableValue, _Args=<const std::__cxx11::string &, std::map<std::__cxx11::string, double, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, double>>> &, __nv_bool &, __nv_bool &>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libmints/coordentry.h(132): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__alloc_rebind<std::allocator<psi::CartesianEntry>, std::_Sp_counted_ptr_inplace<psi::CartesianEntry, std::allocator<psi::CartesianEntry>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(53): here
instantiation of "std::__allocated_ptr<_Alloc>::__allocated_ptr(_Alloc &, std::__allocated_ptr<_Alloc>::pointer) [with _Alloc=std::__alloc_rebind<std::allocator<psi::CartesianEntry>, std::_Sp_counted_ptr_inplace<psi::CartesianEntry, std::allocator<psi::CartesianEntry>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(104): here
instantiation of "std::__allocated_ptr<_Alloc> std::__allocate_guarded(_Alloc &) [with _Alloc=std::__alloc_rebind<std::allocator<psi::CartesianEntry>, std::_Sp_counted_ptr_inplace<psi::CartesianEntry, std::allocator<psi::CartesianEntry>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(635): here
instantiation of "std::__shared_count<_Lp>::__shared_count(std::_Sp_make_shared_tag, _Tp *, const _Alloc &, _Args &&...) [with _Lp=__gnu_cxx::_S_atomic, _Tp=psi::CartesianEntry, _Alloc=std::allocator<psi::CartesianEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(1296): here
instantiation of "std::__shared_ptr<_Tp, _Lp>::__shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::CartesianEntry, _Lp=__gnu_cxx::_S_atomic, _Alloc=std::allocator<psi::CartesianEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(345): here
instantiation of "std::shared_ptr<_Tp>::shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::CartesianEntry, _Alloc=std::allocator<psi::CartesianEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(691): here
instantiation of "std::shared_ptr<_Tp> std::allocate_shared<_Tp,_Alloc,_Args...>(const _Alloc &, _Args &&...) [with _Tp=psi::CartesianEntry, _Alloc=std::allocator<psi::CartesianEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(707): here
instantiation of "std::shared_ptr<_Tp> std::make_shared<_Tp,_Args...>(_Args &&...) [with _Tp=psi::CartesianEntry, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::shared_ptr<psi::CoordValue>, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libmints/coordentry.h(309): here
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/move.h(48): error: identifier "__builtin_addressof" is undefined
detected during:
instantiation of "_Tp *std::__addressof(_Tp &) [with _Tp=std::__alloc_rebind<std::allocator<psi::ZMatrixEntry>, std::_Sp_counted_ptr_inplace<psi::ZMatrixEntry, std::allocator<psi::ZMatrixEntry>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(53): here
instantiation of "std::__allocated_ptr<_Alloc>::__allocated_ptr(_Alloc &, std::__allocated_ptr<_Alloc>::pointer) [with _Alloc=std::__alloc_rebind<std::allocator<psi::ZMatrixEntry>, std::_Sp_counted_ptr_inplace<psi::ZMatrixEntry, std::allocator<psi::ZMatrixEntry>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/allocated_ptr.h(104): here
instantiation of "std::__allocated_ptr<_Alloc> std::__allocate_guarded(_Alloc &) [with _Alloc=std::__alloc_rebind<std::allocator<psi::ZMatrixEntry>, std::_Sp_counted_ptr_inplace<psi::ZMatrixEntry, std::allocator<psi::ZMatrixEntry>, __gnu_cxx::_S_atomic>>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(635): here
instantiation of "std::__shared_count<_Lp>::__shared_count(std::_Sp_make_shared_tag, _Tp *, const _Alloc &, _Args &&...) [with _Lp=__gnu_cxx::_S_atomic, _Tp=psi::ZMatrixEntry, _Alloc=std::allocator<psi::ZMatrixEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr_base.h(1296): here
instantiation of "std::__shared_ptr<_Tp, _Lp>::__shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::ZMatrixEntry, _Lp=__gnu_cxx::_S_atomic, _Alloc=std::allocator<psi::ZMatrixEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(345): here
instantiation of "std::shared_ptr<_Tp>::shared_ptr(std::_Sp_make_shared_tag, const _Alloc &, _Args &&...) [with _Tp=psi::ZMatrixEntry, _Alloc=std::allocator<psi::ZMatrixEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(691): here
instantiation of "std::shared_ptr<_Tp> std::allocate_shared<_Tp,_Alloc,_Args...>(const _Alloc &, _Args &&...) [with _Tp=psi::ZMatrixEntry, _Alloc=std::allocator<psi::ZMatrixEntry>, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/toolchainconda/envs/p4dev36/bin/../x86_64-conda_cos6-linux-gnu/include/c++/7.2.0/bits/shared_ptr.h(707): here
instantiation of "std::shared_ptr<_Tp> std::make_shared<_Tp,_Args...>(_Args &&...) [with _Tp=psi::ZMatrixEntry, _Args=<int &, double &, double &, double &, std::__cxx11::string &, std::__cxx11::string &, int &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &, std::map<std::__cxx11::string, std::__cxx11::string, std::less<std::__cxx11::string>, std::allocator<std::pair<const std::__cxx11::string, std::__cxx11::string>>> &>]"
/home/psilocaluser/gits/hrw-release/objdir-intel-1718/stage/usr/local/psi4/include/psi4/libmints/coordentry.h(358): here
12 errors detected in the compilation of "/tmp/tmpxft_00003ede_00000000-8_ccsd.cpp1.ii".
-- Removing /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o
/home/psilocaluser/toolchainconda/envs/cuda/bin/cmake -E remove /home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o
CMake Error at gpu_dfcc_generated_ccsd.cu.o.cmake:279 (message):
Error generating file
/home/psilocaluser/gits/gpu_dfcc/build/CMakeFiles/gpu_dfcc.dir//./gpu_dfcc_generated_ccsd.cu.o
make[2]: *** [CMakeFiles/gpu_dfcc.dir/gpu_dfcc_generated_ccsd.cu.o] Error 1
make[2]: Leaving directory `/home/psilocaluser/gits/gpu_dfcc/build'
make[1]: *** [CMakeFiles/gpu_dfcc.dir/all] Error 2
make[1]: Leaving directory `/home/psilocaluser/gits/gpu_dfcc/build'
make: *** [all] Error 2
Do you spot any problems? In particular, this is GCC 7.2.0 (from conda). I hear rumors about GCC7 not being supported yet by CUDA. Indeed, The Table suggests the native 4.8.5 for RHEL. But Fedora is allowed 7.3.0 ...
compilation fails for psi4 1.9
My compilation gets stuck at the position shown below. I am using CUDA 12.3 and psi4 1.9. Could you tell, which versions worked for you?
Many thanks in advance!
[ 16%] Building NVCC (Device) object CMakeFiles/gpu_dfcc.dir/gpu_dfcc_generated_triples.cu.o
/home/psi4/psi4gpu1/build/stage/include/psi4/libpsio/psio.h(65): error: explicit type is missing ("int" assumed)
const std::optional& errno_in = std::nullopt);
^
/home/psi4/psi4gpu1/build/stage/include/psi4/libpsio/psio.h(67): error: qualified name is not allowe
version tag
gpu_dfcc
- https://github.com/edeprince3/gpu_dfcc/blob/master/CMakeLists.txt#L3
- https://github.com/edeprince3/gpu_dfcc/blob/master/__init__.py.in#L28
- git tag
psi4
- https://github.com/psi4/psi4/blob/master/external/downstream/gpu_dfcc/CMakeLists.txt#L2
- https://github.com/psi4/psi4/blob/master/external/downstream/gpu_dfcc/CMakeLists.txt#L19
Reconcile these, perhaps on 0.3, then I'll make final packages.
GPU floating point operations in dfcc implementation
Hello.
I am thinking of purchasing a GPU for specifically using the df-cc using psi4 . Now for choosing an appropriate GPU I need to know :
i) In the present implementation has mathematical operations in FP32 or FP64.
ii) Can we choose to use FP32 for calculations.
Any specific suggestions for choosing a GPU. Thank you for doing a nice job for GPU accelerated code.
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