Hi! I am a new user of PSI software. I managed to install the binaries on my Ubuntu 19.4 running on 4 cores. The bottleneck for me is running frequency calculations. I hope by installing the code from source there should be a considerable speed-up.
I managed to install C++ and fortran compilers and mkl library. However, I get stuck when attempting to run cmake:
cmake -S/usr/local/psi4/psi4-master -B/usr/local/PSI4 -D ENABLE_GENERIC=OFF -D BLAS_TYPE=MLK
I also set MATH_ROOT to:
env | grep MATH_ROOT gives: MATH_ROOT=/home/fredrik/intel/mkl/lib
running cmake gives:
– Setting option BUILD_SHARED_LIBS: OFF
– Setting option ENABLE_OPENMP: ON
– Setting option ENABLE_AUTO_BLAS: ON
– Setting option ENABLE_AUTO_LAPACK: ON
– Setting option ENABLE_PLUGIN_TESTING: OFF
– Setting option ENABLE_XHOST: ON
– Performing Test CMAKE_C_FLAGS [-xHost] - Failed
– Performing Test CMAKE_C_FLAGS [-march=native] - Success, Appending
– Performing Test CMAKE_CXX_FLAGS [-xHost] - Failed
– Performing Test CMAKE_CXX_FLAGS [-march=native] - Success, Appending
– Setting option ENABLE_CODE_COVERAGE: OFF
– Setting option ENABLE_BOUNDS_CHECK: OFF
– Setting option ENABLE_ASAN: OFF
– Setting option ENABLE_TSAN: OFF
– Setting option ENABLE_UBSAN: OFF
– Setting option ENABLE_MSAN: OFF
– Setting option MAX_AM_ERI: 5
– Setting option CMAKE_BUILD_TYPE: Release
– Setting option FC_SYMBOL: 2
– Setting option BUILD_FPIC: ON
– Setting option CMAKE_INSTALL_LIBDIR: lib
– Setting option PYMOD_INSTALL_LIBDIR: /
– Setting option ENABLE_GENERIC: OFF
– Setting option CMAKE_INSTALL_MESSAGE: LAZY
– Setting option psi4_CXX_STANDARD: 14
– Setting option SIMINT_VECTOR: avx
– Setting option SPHINX_THEME: sphinx_psi_theme
– Psi4 install: /usr/local/psi4
– Found Python 3.7: /usr/bin/python3 (found version 3.7.3)
– Psi4 staging: /usr/local/PSI4/stage
– Math lib search order is MKL;OPENBLAS;ESSL;ATLAS;ACML;SYSTEM_NATIVE
– You can select a specific type by defining for instance -D BLAS_TYPE=ATLAS or -D LAPACK_TYPE=ACML
– or by redefining MATH_LIB_SEARCH_ORDER
CMake Error at cmake/math/MathLibsFunctions.cmake:216 (message):
– No external BLAS library found (have you set the MATH_ROOT environment
variable?)
Call Stack (most recent call first):
cmake/math/ConfigMath.cmake:105 (config_math_service)
external/common/lapack/CMakeLists.txt:11 (include)
– Configuring incomplete, errors occurred!
See also “/usr/local/PSI4/CMakeFiles/CMakeOutput.log”.
See also “/usr/local/PSI4/CMakeFiles/CMakeError.log”.
The problem seems to be that Cmake does not find the math libraries.
I appreciate any help!
Fredrik