Application of Pfortran and Co-Array Fortran in the parallelization of the GROMOS96 molecular dynamics module

摘要

After at least a decade of parallel tool development, paral- lelization of scientific applications remains a significant un- dertaking. Typically parallelization is a specialized activity supported only partially by the programming tool set, with the programmer involved with parallel issues in addition to sequential ones. The details of concern range from algo- rithm design down to low-level data movement details. The aim of parallel programming tools is to automate the latter without sacrificing performance and portability, allowing the programmer to focus on algorithm specification and develop- ment.