Showing posts with label compilation. Show all posts
Showing posts with label compilation. Show all posts


Modernized makefiles for VASP 5.3

One of the research groups on the cluster I manage requested help in compiling VASP 5.3 (the Vienna Ab-intitio Simulation Package), code for electronic structure calculations and QM molecular dynamics from first principles. Like many research codes, the build procedure is a bit difficult owing to legacy stuff.

I updated the makefiles for my build, to more current GNU Make standards. They worked for me; however, I make no guarantee that they will work for you. In fact, they will likely not work for you without modification. In any case, the repo is on GitHub. Fork away!


Disabling diagnostic remarks in Intel Compilers

So, I was just trying to compile R, a statistical analysis package, on RedHat EL 4 using Intel Compilers 11.1 + MKL 10.1. Unfortunately, the configure step kept barfing on a diagnostic message produced by the "-ipo" (interprocedural optimization) flag. The configure script was interpreting it as an error message when testing for certain features.

The online help for icc (the "-help" flag) does not show how to turn off IPO diagnostics. This Intel forum post gives the answer:

-diag-disable ipo
I will have more to say about compiling R with Intel and linking to the MKL later on.