On integrating 'progrep' - a command-line utility to show live status, ETA etc. - with ESPRESSO

[sdphys_rs Calcutta University]

Hello ESPRESSO Developers,

I have recently released a command-line utility, called 'progrep'
(DOI: 10.5281/zenodo.4294762), which is intended to show % completed,
wall-time remaining (ETA), wall-time elapsed, number of threads, CPU
usage and speed (Frames Per Second) for any molecular dynamics (MD)
simulation. 'progrep' works in client+server model. The server needs to be
installed in the simulation source code with only 4 extra lines, viz.

# include <cprogrep.h>   // The progrep header for C++ code

progrep_installer();   //Installs SIGWINCH handler

progrep_tot=<total number of MD steps>;   //Before entering the main loop

progrep_curr=<current MD step>;   //Inside the main loop

When the 'progrep' command is invoked through terminal, it queries this
server by sending a SIGWINCH signal at 1s intervals. The server
handles this signal by writing the current simulation state (just 16
bytes) atomically to a binary pipe, which the user-invoked client then
reads, processes and displays. 'progrep' does not interfere with or
slow down the simulation when not invoked. Even when invoked, the
overhead is insignificant (only 16 bytes stream output every second).

The purpose of this mail is to inquire if integration of the
progrep-server (or driver) in the official version of ESPRESSO would be
useful and viable in your opinion. If ESPRESSO ships with 'progrep',
the end-user
would be able to track the above-mentioned aspects of live ESPRESSO
simulations easily in real-time, any time, without waiting for /
depending on the logfile/status updates that can only happen once in a while. In
addition, with the command: progrep list, the user would be able to
list all active ESPRESSO simulations with their respective Linux process id,
start time, login/user name and command line - an empty list
indicating all ESPRESSO
jobs are complete/terminated.

'progrep' can be availed under GPL-v3-or-later from DOI:
10.5281/zenodo.4294762 or https://sourceforge.net/projects/progrep/ .
Sample codes (sequential & OpenMP) are provided therein to demonstrate
how it all works.

Regards,

-- 
Somajit Dey
Department of Physics, University of Calcutta