I have to install without root access some software (the gromacs simulation package) on a cluster server, on which jobs can be sent through slurm. I only have direct access to the front-end machine, and the home directory is shared among all the servers and front-end. I had to manually build and install locally:
Right now, I have installed all of this only on the front-end, which is an older Intel Xeon machine. The production servers have new AMD processor instead. This is my question: in order to achieve optimal performance, which parts of the aforementioned stack should be recompiled on the production servers? I guess it would make much sense to rebuild the final software (gromacs) and maybe the lapack libs, because of the different instruction sets and processor architecture, but I'm not exactly sure whether it would make any sense to rebuild the compiler or other parts of the system. Hence the question: does using a compiler (and the associated libraries) which have been built on a different machine result in higher execution times for the generated binaries? In general, I'd expect a compiler to produce the same binaries if given the same output, so the answer would be no; but what about the libraries (as libstdc++) which have been compiled together with the compiler on the other machine?
In order to optimize gromacs (parallel molecular dynamics code), you can forget about recompiling the compileror the compilation tools: that's useless.
You should go after and check for optimizations. For Intel CPU using the Intel C compiler makes a difference. It's possible you observe some gains with AMDs as well.
Another alternative is to use the Portland Group compiler.
Regarding MPI, you need to be sure it's customized for your interconnect (for example, if you have infiniband, avoid to use the TCP standard version).
regarding lapack libraries, you need to install optimized lapack (ACML for AMDs, MKL for Intels. You can use with very good performance GOTO or ATLAS blas - they are included in many linux distros).
You have not mentioned FFT: they are indeed important for electromagnetics (Ewald summations) in the simulations: FFTW here is a good choice. You need to install the correct version for the processor or compile it on the target processor, because it performs a sort of "auto-tuning" in the compilation process.
Going below than this (tools, compilers) make no difference on the produced executables.