Looks like this issue has come up before, but quite a while ago. Over the weekend I attempted a new build of psi4 after a git pull. This is on a linux box with cmake v.3-17.1 and I’m not using conda. The configure error message is (note: the mpfr library is in my LD_LIBRARY_PATH env variable):
[ 45%] Performing configure step for ‘libint2_external’
loading initial cache file /home/kipeters/psi4/ale/external/upstream/libint2/libint2_external-prefix/tmp/libint2_external-cache-Release.cmake
– Version: Full 2.7.0-beta.6 Numeric 2.7.0
– SO Version: Full 2:3:0 Major 2
– Setting option CMAKE_BUILD_TYPE: Release
– Setting option BUILD_SHARED: OFF
– Setting option BUILD_STATIC: ON
– Setting option ENABLE_CXX11API: ON
– Setting option ENABLE_FORTRAN: OFF
– Setting option BUILD_TESTING: ON
– Setting option LIBINT2_SHGAUSS_ORDERING: gaussian
– Setting option LIBINT2_CARTGAUSS_ORDERING: standard (read-only from generation-time)
– Setting option LIBINT2_SHELL_SET: standard (read-only from generation-time)
– Setting option ENABLE_XHOST: ON
– Performing Test CMAKE_CXX_FLAGS [-xHost] - Failed
– Performing Test CMAKE_CXX_FLAGS [-march=native] - Failed
– Performing Test CMAKE_CXX_FLAGS [/arch:AVX2] - Failed
CMake Warning at cmake/psi4OptionsTools.cmake:71 (message):
Option unfulfilled as none of -xHost;-march=native;/arch:AVX2 valid
Call Stack (most recent call first):
cmake/psi4OptionsTools.cmake:123 (add_C_or_CXX_flags)
cmake/psi4OptionsTools.cmake:148 (add_CXX_flags)
cmake/psi4OptionsTools.cmake:163 (add_flags)
CMakeLists.txt:61 (option_with_flags)
– Setting option BUILD_FPIC: ON
– Setting option CMAKE_INSTALL_LIBDIR: lib
CMake Error at /home/kipeters/src/cmake-3.17.1/Modules/FindPackageHandleStandardArgs.cmake:164 (message):
Could NOT find MPFR (missing: MPFR_INCLUDE MPFR_LIBRARY MPFR_VERSION_OK)
(Required is at least version “1.0.0”)
Call Stack (most recent call first):
/home/kipeters/src/cmake-3.17.1/Modules/FindPackageHandleStandardArgs.cmake:445 (_FPHSA_FAILURE_MESSAGE)
cmake/FindMPFR.cmake:84 (find_package_handle_standard_args)
CMakeLists.txt:96 (find_package)
– Configuring incomplete, errors occurred!
My cmake commands are:
cmake -H. -Bale
-DCMAKE_C_COMPILER=/share/apps/gcc10/bin/gcc
-DCMAKE_CXX_COMPILER=/share/apps/gcc10/bin/g++
-DCMAKE_Fortran_COMPILER=gfortran
-DMPFR_LIBRARY=/share/apps/lib
-DPYTHON_EXECUTABLE=/share/apps/anaconda3/bin/python
-DMAX_AM_ERI=6
-DCMAKE_INSTALL_PREFIX=/share/apps/psi4/ale
-DENABLE_dkh=ON
-DBLAS_TYPE=MKL
-DLAPACK_LIBRARIES=/share/apps/intel/mkl/lib/intel64/libmkl_rt.so
-DOpenMP_LIBRARY_DIRS=/share/apps/intel/lib/intel64/
-DLAPACK_INCLUDE_DIRS=/share/apps/intel/mkl/include/