Re: [Wien] Parallel calculation

2021-06-08 Thread Gavin Abo
If you are using gfortran and gcc and it helps, some of the keystrokes I captured are shown below from when I installed WIEN2k 21.1.  These are just steps I follow as a guide for getting started and for a configuration that gets WIEN2k on my system up and running quickly.  After that, I

Re: [Wien] Parallel calculation

2021-06-08 Thread Laurence Marks
Let's take this step by step. There are three parallel modes, k-points, open-mp and mpi. For calculations with 20 atoms or less (roughly) you only need k-points and open-mp. Open-mp is installed as part of your compile options. Please read the user guide. For mpi you need a fast connection, and

[Wien] Parallel calculation

2021-06-08 Thread ben amara imen
Dear Can someone tell me how I can install the parallel calculation for Wien2k . Thanks in advance Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: