Typical calculations generate NetCDF files that take up way too much space.
For example, a typical SARS-CoV-2 Mpro calculation will generate a positions variable in the complex NetCDF file that consumes (18 replicas) (5000 iterations/replica) (10000 atoms) (3 dimensions/atom) (4 bytes/dimension) = 10GB of data.
We should migrate the solute-only trajectories to a much more data-efficient XTC format if we request they be stored, since this could reduce storage sizes by 10x.
Typical calculations generate NetCDF files that take up way too much space.
For example, a typical SARS-CoV-2 Mpro calculation will generate a positions variable in the complex NetCDF file that consumes (18 replicas) (5000 iterations/replica) (10000 atoms) (3 dimensions/atom) (4 bytes/dimension) = 10GB of data.
We should migrate the solute-only trajectories to a much more data-efficient XTC format if we request they be stored, since this could reduce storage sizes by 10x.