Molcas Forum

DavidOchoaResendiz

Member

Registered: 2022-10-06

Posts: 1

CMake Error at CMakeLists.txt:1147

Hi

I'm trying to install OpenMolcas on Debian. I've followed the installation instructions but when I run cmake.. /OpenMOlcas I get the following:

-- Found Python: /usr/bin/python2.7 (found version "2.7.16") found components:  Interpreter 
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v22.06-138-g6cb19f1e8
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring with MPI parallellization:
-- MPI_C_INCLUDE_PATH: /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi;/usr/lib/x86_64-linux-gnu/openmpi/include
-- MPI_Fortran_INCLUDE_PATH: /usr/lib/x86_64-linux-gnu/openmpi/include;/usr/lib/x86_64-linux-gnu/openmpi/lib
-- MPI_C_LIBRARIES: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so
-- MPI_Fortran_LIBRARIES: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_usempif08.so;/usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_usempi_ignore_tkr.so;/usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_mpifh.so;/usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so
-- MPIEXEC: /usr/bin/mpiexec
-- MPI_IMPLEMENTATION: openmpi
Configuring HDF5 support:
-- HDF5: Using hdf5 compiler wrapper to determine C configuration
-- HDF5_INCLUDE_DIRS: /usr/include/hdf5/serial
-- HDF5_C_LIBRARIES: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so
Configuring linear algebra libraries:
-- Using Intel Math Kernel Library (MKL)
CMake Error at CMakeLists.txt:1147 (message):
  You must set environment variable MKLROOT, or specify
  -DMKLROOT=/path/to/mkl_root_dir when running cmake.


-- Configuring incomplete, errors occurred!
See also "/home/quantum/build/CMakeFiles/CMakeOutput.log".

Can anybody advise on how to fix it?
Thanks.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: CMake Error at CMakeLists.txt:1147

It says it at the end:

  You must set environment variable MKLROOT, or specify
  -DMKLROOT=/path/to/mkl_root_dir when running cmake.

The appropriate value depends on where and how you have installed MKL.