Installation and Configuration

Hi Jack,
compiling from objects on Apple Silicon is possible, but there are two critical requirements:

You must use OpenMPI built with the same GNU Fortran version used to compile the object files (in particular gfortran 12.1)

You must use the MPI compiler wrappers (mpif90, mpicc, mpicxx) instead of the plain compilers for the final linking stage

The default include file is almost correct. The only necessary changes are the compiler definitions. Replace the first lines with:

F90 = mpif90 LD = $(F90) PLD = mpif90

Keep the rest unchanged.

Important notes

The OpenMPI you use must be built against gfortran 12.1. You can check with:

mpif90 --show

or

mpif90 --version

and verify that it points to gfortran-12.

Do not mix different GNU Fortran versions (e.g. gfortran 13 or Apple clang).
A mismatch here is the most common cause of runtime failures.

Everything works with mpiifx, thank you very much!

Hi,

We provide a distribution of precompiled object files that can be linked on this architecture. You should be able to build and run CRYSTAL23 successfully using those.

We do not have specific performance optimization data or configuration recommendations for the KNL platform. Performance is highly dependent on the system setup and workload characteristics, so we recommend running a few short benchmarks to identify the best configuration for your case.

As regards OpenMP, the optimal number of threads depends on your memory limitations; however, we recommend not exceeding 8 threads per MPI process.

Let me know if you have any further questions.

Hi Emmanuel,

For an updated guide on the installation of CRYSTAL23, please follow the instructions provided here.
Specifically, to install the executable, refer to Section 1. If you need to recompile the code from object files, see Section 3.

To test the parallel executable, you can refer either to Section 2, or to this tutorial.

Let me know if you need further help.