Installation issues: Rocky 8.8 x86 on a Broadwell processor

[wangs2]

We are building VASP on Rocky 8.8 x86 on a Broadwell processor.

The makefile.include.intel_ompi_mkl_omp ran into issues. The first issue was that it needed, for some reason, to use gfortran. When that lmod module was loaded, then it ran into the issue that gfortran was being passed the wrong option for openmp; it was being passed qopenmp. So, it will not compile.

We used makefile.intel to successfully build gam and std.

We were also successful in building those two binaries with makefile.intel_omp.

Does the intel_omp use Intel’s mkl? It seems that it does, as many of the compile lines include items from the mkl path. If so, we’re probably good to go, as that option would be our preference (all intel mpi, mkl, and omp).

Regardless, please know about the issue with intel_ompi_mkl_omp.

[henrique_miranda]

I am not sure I understand the first part of your question.
You say that you needed for some reason to use gfortran. What was that reason?
Did you get some error when trying to compile with intel compilers?
Do you want to compile using intel compilers or gfortran?

As for these two arch makefiles:
makefile.include.intel_ompi_mkl_omp
makefile.include.intel_omp

They are basically the same, the differences are:
1. intel_ompi_mkl_omp uses mpif90 while intel_omp uses mpiifort. This might not even be an actual difference depending on which MPI library you are using and which compiler was used to build it.
You can check what each of them means in your system with
$ mpif90 -v
2. the intel_ompi_mkl_omp makefile allows you to specify a scalapack from another path other than mkl. This is useful in case you enocunter issues using scalapack from your mkl version, in which case you can compile your own scalapack and link it using this line.

[wangs2]

Thank you very much for your attention and response!

We did not want or intentionally cause gfortran to be utilized. The chosen option caused that to happen; instead of using the Intel compilers, it used the gfortran compiler. How do we get that fixed? Thanks.

[henrique_miranda]

Probably the mpif90 or mpiifort commands in your system are linked to gfortran.
You need to use the correct version of mpif90 or mpiifort that is linked to the compiler you want to use.
To check that you can use the command
$ mpif90 -v
that I mentioned.

It might be that the mpif90 or mpiifort linked to intel in your system is in a non-standard path.
You can try to look for these executables in the folder where you installed your intel compilers.
Sometimes this command might help you
$ which ifort
otherwise you might refer to the documentation of the intel compilers
https://www.intel.com/content/www/us/en ... rview.html