An earlier approach and goal of LAMMPS-MD FILE-IO was to avoid reading from file unless required.
We were originally writing to particle data (ABCParticle related information) to just one file. The idea was that we would write to the file, lammps would run and read this file..and write new results in the same file. If no data related changes occurs (i.e. wrapper.SP[TIME_STEP]=.2 can occur but particles.update_particle does not), there we can avoid reading the data file unless someone queries or changes the data (particles.update_particleor particles.update_particle ).
The idea was to avoid unneeded file reading:
part = md.get_part("foo")
md.run()
md.run()
p = part.get_particle(123) # reading of file by SimPhoNy first occurs
p = part.get_particle(234)
md.run()
wrapper.SP[TIME_STEP]=.1
md.run()
md.run()
p = part.get_particle(123) # reading of file by SimPhoNy occurs for the second time
However, along the way or even from the beginning this wasnt implemented correctly or tested so this was removed in 423d91291d6a9012b7bc3d4edd9b827930fcebc0
An earlier approach and goal of LAMMPS-MD FILE-IO was to avoid reading from file unless required.
We were originally writing to particle data (ABCParticle related information) to just one file. The idea was that we would write to the file, lammps would run and read this file..and write new results in the same file. If no data related changes occurs (i.e.
wrapper.SP[TIME_STEP]=.2
can occur butparticles.update_particle
does not), there we can avoid reading the data file unless someone queries or changes the data (particles.update_particle
orparticles.update_particle
).The idea was to avoid unneeded file reading:
However, along the way or even from the beginning this wasnt implemented correctly or tested so this was removed in 423d91291d6a9012b7bc3d4edd9b827930fcebc0