Installation and Configuration

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.

The AVX (or AVX2/AVX512) option can indeed cause compatibility issues with old processors. Since the object files you are using for compilation were built with AVX2 enabled, there is no way to remove that option and make those files work on processors without AVX support.

However, for this exact reason, we also provide object files compiled without AVX enabled. You should download the appropriate version of the distribution from the CRYSTAL Solutions website (should be named CRYSTAL23 - Precompiled object files for parallel version no avx2) and compile it using the same .inc file you provided.

Let me know if you manage to do it.

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.