Search Results for "cpu usage"

...The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. Built-in monitoring tracks CPU, RAM, and disk usage to ensure stable performance during parallel processing. Beyond simulation execution, it includes advanced trajectory processing and analysis tools such as RMSD, RMSF, SASA, clustering, PCA, hydrogen-bond analysis, Ramachandran plots, and FEL mapping. With integrated visualization and plotting utilities, it offers a unified platform for researchers, educators, and students to perform complete MD workflows efficiently and reproducibly. ...

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 also report for jobs running on remote hosts, e.g. jobs running on Linux Clusters. progrep works in client-server model. ...