Cmake Error No external BLAS library found

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

No, this is unlikely. The conda binaries come with full optimizations turned on and latest MKL libraries.
Unless you have an AMD machine, don’t bother.

What kind of frequencies? DFT has no analytical ones yet, but there is active work on that.

1 Like

Thanks for letting me know. Frequency calculations are very slow (compared to Gaussian) and this slows the mapping of potential energy surfaces a lot. I look forward to hearing more about your development (analytical frequencies) in due time. I will try to get some further speed-up uploading the binaries to Amazon AWS cloud computing facility. Thanks for your quick reply!