The intel ifort + mkl for k-point parallel. Scalapack for mpi (check if it is in the package you are looking at) Intel mpi is good, but openmpi and mvapich as also good. I currently prefer the intelmpi. The intel C compiler is not critical (gcc should be fine). If it comes with, use it. I would not purchase it just for Wien2k.
On Mon, Oct 31, 2016 at 6:18 AM, Luis Ogando <lcoda...@gmail.com> wrote: > Dear Wien2k community, > > A quick question: to compile and run Wien2k, do I need only the Intel > Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do I > have to buy the licence for the complete "cluster edition" ( > https://software.intel.com/en-us/intel-parallel-studio-xe ) ? > All the best, > Luis > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html