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Summer of HPC: Efficient Fock matrix constructio ... (No replies)
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Join our team in Bratislava for the summer of 2021 and gain experience in coding, implementation and testing of parallel ab initio programme.
The summer online internship is organized as one of the PRACE training activities. Learn more about the PRACE Summer of HPC here: https://summerofhpc.prace-ri.eu/
What will you do:
During the two month project students will learn about fortran and MPI environments. They will also get familiar with ideas of efficient use of tensor-contractions and parallel I/O in quantum chemistry algorithms. The goal is to push the efficiency of the MPI code(s) to maximum.
Students are expected to cooperate on implementation and performance testing of Fock matrix construction. Two different approaches will be implemented and tested.
First, BLAS version combined with OpenMP or MPI. Second we would like to implement Fock matrix construction using sparse matrix multiplications. Both algorithms will be implemented in local version of quantum chemistry program DIRCCR12OS which is mostly coded in fortran. It contains working MPI environment so students will be using several routines already implemented in the code.
Who can apply:
Late-stage undergraduate and master’s students are invited to apply. Background in quantum-chemistry or physics is needed. We would alsowelcome advanced knowledge of fortran, basic knowledge of MPI, BLAS libraries and other HPC tools.
Previous experience in HPC is not required as training will be provided. The most important attribute is a desire to learn, and share experiences with HPC.
Apply here: https://summerofhpc.prace-ri.eu/apply/
Timeline:
Applications deadline is April 12th 2021
The summer programme begins on July 1st and ends on August 30th At the end of the internship students present their projects and may win a prize for the best project!