Intel Math Kernel Library (MKL)
The Intel Maths Kernel Libraries (MKL) contain a variety of optimised numerical libraries including BLAS, LAPACK, ScaLAPACK and FFTW. In general, the exact commands required to build against MKL depend on the details of compiler, environment, requirements for parallelism, and so on. The Intel MKL link line advisor should be consulted.
Some examples are given below. Note that loading the mkl module will provide
the environment variable MKLROOT which holds the location of the various MKL components.
Warning
The ARCHER2 CSE team have seen that using MKL on ARCHER2 for some software leads to failed regression tests due to numerical differences between refernece results and those produced with software using MKL.
We strongly recommend that you use the HPE Cray LibSci and HPE Cray FFTW libraries for software if at all possible rather than MKL. If you do decide to use MKL on ARCHER2, then you should carefully validate results from your software to ensure that it is giving the expected results.
Important
The cray-libsci module is loaded by default for all users and this module
also contains definitions of BLAS, LAPACK and ScaLAPACK routines that conflict
with those in MKL. The mkl module automatically unloads cray-libsci.
Important
The mkl module needs to be loaded both at compile time and at runtime
(usually in your job submission script).
Tip
MKL only supports the GCC programming environment (PrgEnv-gnu).
Other programming environments may work but this is untested and unsupported
on ARCHER2.
Note
Loading the mkl/19.5-281 module sets the environment variable MKL_DEBUG_CPU_TYPE=5
which is required to get good performance on AMD systems. More recent
versions of MKL do not support this option.
Serial MKL with GCC
Swap modules:
=== Full system ===
module load PrgEnv-gnu
module load mkl
| Language | Compile options | Link options |
|---|---|---|
| Fortran | -m64 -I"${MKLROOT}/include" |
-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl |
| C/C++ | -m64 -I"${MKLROOT}/include" |
-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl |
Threaded MKL with GCC
Swap modules:
=== Full system ===
module load PrgEnv-gnu
module load mkl
| Language | Compile options | Link options |
|---|---|---|
| Fortran | -m64 -I"${MKLROOT}/include" |
-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl |
| C/C++ | -m64 -I"${MKLROOT}/include" |
-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl |
MKL parallel ScaLAPACK with GCC
Swap modules:
=== Full system ===
module load PrgEnv-gnu
module load mkl
| Language | Compile options | Link options |
|---|---|---|
| Fortran | -m64 -I"${MKLROOT}/include" |
-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl |
| C/C++ | -m64 -I"${MKLROOT}/include" |
-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl |