SEAGrid Application Version and Resource Comparison with PGA

The SEAGrid Application Version and Resource Comparison with PGA includes a detailed analysis of various computational resources, their versions, and associated applications, covering a total of 24 applications across multiple platforms.

In the first section, the application Gaussian, which is used for ab initio quantum chemistry, is available on Comet and has the version g09. It is noted that a checkpoint file-based restart feature needs verification, and there's a strategy for saving these files for future retrieval. Gaussian is categorized under Group 2, with a priority level of 1. In contrast, LAMMPS, another molecular dynamics application, is listed under Group 1 and is available on both BR2 and Stampede, but it is marked as obsolete or unavailable on certain platforms. The application Abaqus, which focuses on finite element analysis and engineering, is also available on Comet and requires a license from a local or remote provider. The documentation emphasizes the necessity of checking license availability before job submission, with specific commands provided for this process.

NWChem, categorized under Group 0, is a computational chemistry application available on Stampede and Comet. It is noted that the application is currently deployed for Ed Koker at NCSU, with potential applications in photochemistry. In the same vein, TINKER, another computational chemistry tool, is also listed under Group 1 and is available on Stampede. The application DFTB+, which is a semi-empirical quantum chemistry tool, is similarly categorized and available on Stampede.

As we explore further, GAMESS, another computational chemistry application, is available on both Comet and Stampede, with a priority of 1. The application Sander, part of the Amber package, is also noted for its molecular dynamics capabilities and is available on Comet. Additionally, GROMACS, used for molecular dynamics, is available on Comet and Stampede, with a version of mdrun_mpi.

The SEAGrid Applications tab lists various resources, including Stampede, Comet, Gordon, Bridges, BigRedII, and Karst. Applications such as Amber_Sander, Abaqus, Gamess, and Abinit are featured prominently across these resources. The tab also highlights the presence of Quantum Espresso and LAMMPS, indicating a diverse range of computational tools available for users.

Notably, the document mentions that several applications, including NWChem and Molcas, are currently not available in GridChem, which may impact their accessibility for users. The applications are grouped by resource, with an emphasis on the need for specific licenses and the potential for certain applications to be obsolete or require administrative assistance for revival.