Strange Error When Compiling xTB 6.4.1 with Intel oneAPI

[LePingKYXK]

I found a strange error when compiling the xTB 6.4.1 on my Ubuntu 20.04 system using the Intel oneAPI compiler (v2022.1.2) .

First, I source the compiler including MKL, icc and ifort. Then, export the ifort and icc. When performing the build process, however, it reports the error meson/meson.build:81:6: ERROR: Fortran shared or static library 'mkl_intel_thread' not found.

The codes are shown below.

(base) huan@grape:~/scitools/xtb-6.4.1$ source /opt/intel/oneapi/setvars.sh 
 
:: initializing oneAPI environment ...
   bash: BASH_VERSION = 5.0.17(1)-release
   args: Using "$@" for setvars.sh arguments: 
:: compiler -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: oneAPI environment initialized ::
 
(base) huan@grape:~/scitools/xtb-6.4.1$ 
(base) huan@grape:~/scitools/xtb-6.4.1$
(base) huan@grape:~/scitools/xtb-6.4.1$ export FC=ifort CC=icc
(base) huan@grape:~/scitools/xtb-6.4.1$
(base) huan@grape:~/scitools/xtb-6.4.1$ meson setup build --buildtype release --optimization 2 -Dla_backend=mkl
WARNING: Recommend using either -Dbuildtype or -Doptimization + -Ddebug. Using both is redundant since they override each other. See: https://mesonbuild.com/Builtin-options.html#build-type-options
The Meson build system
Version: 0.62.0
Source dir: /home/huan/scitools/xtb-6.4.1
Build dir: /home/huan/scitools/xtb-6.4.1/build
Build type: native build
Project name: xtb
Project version: 6.4.1
Fortran compiler for the host machine: ifort (intel 2021.5.0 "ifort (IFORT) 2021.5.0 20211109")
Fortran linker for the host machine: ifort ld.bfd 2.34
C compiler for the host machine: icc (intel 2021.5.0 "icc (ICC) 2021.5.0 20211109")
C linker for the host machine: icc ld.bfd 2.34
Host machine cpu family: x86_64
Host machine cpu: x86_64
Program git found: YES (/usr/bin/git)
WARNING: You should add the boolean check kwarg to the run_command call.
         It currently defaults to false,
         but it will default to true in future releases of meson.
         See also: https://github.com/mesonbuild/meson/issues/9300
Program date found: YES (/usr/bin/date)
Program whoami found: YES (/usr/bin/whoami)
Program hostname found: YES (/usr/bin/hostname)
Configuring xtb_version.fh using configuration
Library mkl_rt found: YES
Library mkl_intel_lp64 found: YES

meson/meson.build:81:6: ERROR: Fortran shared or static library 'mkl_intel_thread' not found

A full log can be found at /home/huan/scitools/xtb-6.4.1/build/meson-logs/meson-log.txt

It is strange that meson can find the mkl_intel_lp64 library, but is unable to find the mkl_intel_thread library.

I checked the MKL lib directory and it contains both mkl_intel_lp64 and mkl_intel_thread. Please see below.

(base) huan@grape:/opt/intel/oneapi/mkl/2022.0.2/lib/intel64$ ls *mkl_intel_lp64*
libmkl_intel_lp64.a  libmkl_intel_lp64.so  libmkl_intel_lp64.so.2
(base) huan@grape:/opt/intel/oneapi/mkl/2022.0.2/lib/intel64$
(base) huan@grape:/opt/intel/oneapi/mkl/2022.0.2/lib/intel64$ ls *mkl_inte
[meson-log.txt](https://github.com/grimme-lab/xtb/files/8423392/meson-log.txt)
l_thread*
libmkl_intel_thread.a  libmkl_intel_thread.so  libmkl_intel_thread.so.2

The meson-log.txt file is attached for detailed information.
meson-log.txt

Any suggestion would be greatly appreciated.

[awvwgk]

Probably still #402, which is related to how meson tries to find libraries.

[LePingKYXK]

Probably still #402, which is related to how meson tries to find libraries.

Thanks. It works.