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Tasks & Submissions

Input:

The virtual task involves performing linear scaling calculations on samples of bulk silicon with different numbers of atoms. Conquest weak scaling is seen when the number of atoms per MPI process is kept fixed, and the number of processes is scaled with the system size (number of atoms). You have been provided with three inputs, with 512 atoms (si_444.xtl), 1728 atoms (si_666.xtl) and 4096 atoms (si_888.xtl). The minimum number of atoms per MPI process is 8; the maximum will be dictated by memory limitations. The simplest way to examine weak scaling is to keep the product of MPI processes and OpenMP threads per process constant, and vary system size. You might also explore the effect of under-populating nodes where that is possible.

The smaller inputs are only for practice, not for submissions. The only input for submission is si_888.xtl.

1. Find the best balance between OpenMP threads and MPI processes, show your work in the team’s interview presentation. Investigate the weak scaling (with the other inputs) as the MPI/OpenMP balance is changed. present your work in the interview.
   

2. Run CONQUEST on 4 nodes and submit the results to the team’s folder (any number of PPN you choose).
   

3. Run IPM profile or any other MPI profile on 4 nodes, and find the 3 most used MPI calls, show your work in the team interview presentation.
   

4. Try run the application on 1,2,4 nodes (for the si_888.xtl input) and present strong scaling graph in the teams interview presentationRun CONQUEST using the above input.

5. Submit your best result (standard output), make files and build scripts. Do not submit binary output files nor multiple results.