Feature request: buffered printing of properties

[ghost]

Hi Jay and Team,

In other discussions, it's been made clear that limited printing is a design choice for Tinker9. However, the limited information and limited control over frequency of printing that information makes debugging simulations or computing other properties like viscosity more difficult. Would it be possible to amend the I/O scheme so the user has the flexibility to sacrifice a bit of performance to dump a buffer containing pressure, potential & kinetic energy, and full stress tensor and dump this buffer to disk at the same frequency of the saves / dyn file. We would want this info saved regardless of ensemble.

So for example, when running dynamic9 foo.xyz bar.key 1000 1. 10. 4 298.15 1.0, the dyn and arc/dcd files are dumped at a frequency of 10. ps and we would also want an array containing 10. ps of data of the above properties saved every 1. fs (or every e.g., PROPERTY-BUFFER-FREQ MD steps) dumped to a file then as well. Block averaged statistics aren't necessary, I think that can be left to the end user.

Could be dumped to a binary file, columns for current time (ps), potential energy (kcal/mol), kinetic energy (kcal/mol), pressure (Tinker default units), diagonal and off-diagonal elements of stress tensor (Tinker default units). If this is added as a feature, please add the format of the binary file to the manual so users can convert to a text file at their leisure.

If you have a suggestion where to look to add this capability ourselves, we can give it a shot too. Happy to exchange on this further if the request is unclear.

Thanks!