Search Results for "linux cpu"

Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores...

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...

.../2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted.

SMP 4 LiNuX Balls 2 To Wall high performance dual CPU applications.