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Add new command line flags, enhance processing of existing ones. #614
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…ut trajectory arguments.
…gc/argv to take advantage of things like quote enclosure
… on command line to be position-independent. Add detection of input trajectory files on command line.
…rm files on command line.
…s - only use 'threads' to refer to OpenMP. Report on number of OpenMP threads at beginning of run in additon to MPI processes.
… changed (addition of new flags, file autodetection, order of topology/input without flags no longer matters).
…are actually being used.
…indows platform as well.
…of middle - no functionality has actually changed, just enhancements added.
…if debug level is 0. Addresses Amber-MD#600.
…MD#599). Good up to 32 processes now.
…f not in the "classic" command line position.
…e or patience right now to debug it cross-platform.
This was referenced Jun 20, 2018
This was referenced Jun 20, 2018
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-ya
and-xa
for input/output trajectory arguments (Add stop/start/offset/etc arguments to command line flags #612).Adds two new command line flags:
This allows passing any
trajin
ortrajout
arguments to input/output trajectories specified on the command line. If fewer arguments are specified than trajectories, the last specified argument will be used for remaining trajectories. E.g.is equivalent to the input
There is now some autodetection of files on the command line. Previously the only acceptable invocation with files and without command line flags was
Now, topology/trajectory files can be specified with any order and cpptraj will detect them; other files are assumed to be cpptraj input.
Instances of "MPI threads" and similar have been changed to "MPI processes" to better distinguish from OpenMP threads. OpenMP-enabled cpptraj will now also print the max number of available OpenMP threads (similar to how number of MPI processes is reported).