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...More specifically, it supports QM/MM MD simulations where the user might choose among any of the different MD engines and QM engines, which are connected to PUPIL as external programs through a tiny specific interface. One of the main advantages here is that the user can use most of the functionalities that may have those external programs interfaced without the necessity to be reimplemented again on independent interfaces. In fact, this simulation interface concentrates all the common code involved in the coupling terms of the QM/MM approach.

progrep is a command-line tool (Linux) to show live progress report, status & stats of a running simulation or compute job that executes a given number of iterations. It shows % completed, time remaining, time elapsed, number of threads, MPI_Rank(if any), CPU usage & speed (FPS). The FPS measures may be used in benchmarking, e.g. while optimizing HPC algorithms for performance. progrep supports both single-threaded and parallel (multicore/multinode - e.g. OpenMP/MPI) jobs. progrep can...

OzGIS is an extensive mapping system for the analysis and display of geographically referenced data. Map data are downloaded from Census bureaux and map agencies or extracted from your own databases. The system can be used to to support management decisions associated with, for example, government planning, marketing, sales, site and personnel location, advertising and research. Systems for Windows, Mac and Ubuntu, source code, sample data files and manuals are included. DOWNLOAD to...