operation-modes.md

Operation modes

This reference page provides full information about operation modes available in the software.

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Contents

• Modes overview
• casino mode
• preview mode
• shape-preview mode
• trajectory mode

Modes overview

RAMPACK software operates as a single compiled binary. As it contains the code for both performing simulations and analyzing the results, the functionality is gathered into a couple of operation modes (subcommands), in a similar fashion to, for example, git. The basic syntax is

rampack [mode] (mode-specific options)

The following modes are currently available:

• rampack casino - highly flexible Monte Carlo simulation of hard and soft particles performed based on the input file
• rampack preview - previews and metadata regarding the input file
• rampack shape-preview - previews and metadata regarding shapes
• rampack trajectory - analyzer of recorded simulation trajectories

Each mode has its specific options. The modes are described in details in next sections. There are 2 additional modes

• rampack help (alternatively: --help, -h) - shows list of available modes
• rampack version (alternatively: --version, -v) - shows the version of the software

Moreover, built-in help for a specific mode can be shown by executing rampack [mode] --help.

casino mode

The heart and soul of the RAMPACK software. This mode performs highly flexible Monte Carlo simulations of a system of particles. The course of simulation is dictated by the input file. Under this link, you can find all information on how the simulations are performed and how to configure them. This section only describes command line options. They can, for example, change output verbosity, redirect output to a file and skip or prolong some runs.

• -h, --help

  prints help for this mode

• -i, --input arg

  a PYON file with parameters. See https://github.com/PKua007/rampack/blob/main/docs/input-file.md for the documentation of the input file

• -V, --verbosity arg

  how verbose the output should be. Allowed values, with increasing verbosity: fatal, error, warn, info, verbose, debug. Defaults to: info if --log-file not specified, otherwise to: warn

• -s, --start-from arg

  when specified, the simulation will be started from the run with the name given. If not used in conjunction with --continue option, the packing will be restored from the RAMSNAP file of the preceding run. If --continue is used, the current run, but finished or aborted in the past, will be loaded instead and continued. There are also some special values. .start and .end correspond to, respectively, first and last run in the configuration file. When a special value .auto is specified, auto-detection of the starting run will be attempted based on RAMSNAP files (all runs in configuration have to output them). If last attempted run was unfinished, --continue option without an argument is implicitly added to finish it

• -c, --continue arg (= 0)

  when specified, the thermalization of previously finished or aborted run will be continued for as many more cycles as specified. It can be used together with --start-from to specify which run should be continued. If the thermalization phase is already over, the averaging phase will be immediately started. If 0 is specified (or left blank, since 0 is the implicit value), total number of thermalization cycles from the input file will not be changed

• -l, --log-file arg

  if specified, messages will be logged both on the standard output and to this file. Verbosity defaults then to: warn for standard output and to: info for log file, unless changed by --verbosity and/or --log-file-verbosity options

• --log-file-verbosity arg

  how verbose the output to the log file should be. Allowed values, with increasing verbosity: fatal, error, warn, info, verbose, debug. Defaults to: info

preview mode

This mode does basically two things. Firstly, it can export the initial configuration from the input file to all supported snapshot formats (-o, --output option). It is especially useful if you are dealing with more complicated initial states with a complex pipeline of lattice transformations. Secondly, it can list the names of runs in the input file (-r, --run-names option). Below is the full list of available options.

• -h, --help

  prints help for this mode

• -i, --input arg

  a PYON file with parameters. See https://github.com/PKua007/rampack/blob/main/docs/input-file.md for the documentation of the input file

• -V, --verbosity arg

  how verbose the output should be. Allowed values, with increasing verbosity: fatal, error, warn, info, verbose, debug. Defaults to: info

• -o, --output arg

  outputs the initial configuration loaded from the input file. Supported formats: ramsnap, wolfram, xyz. More than one format can be chosen by specifying this option multiple times, or in a single one using pipe |. It is advisable to put the argument in single quotes ' ' to escape special shell characters "()|

• -r, --run-names

  output run names from the input file to the standard output. Use with -V warn for a clean output

shape-preview mode

This mode is dedicated to inspecting the shapes. It can print shape metadata (-l, --log-info option) or output shape preview to a supported snapshot formats (-o, --output option). It is especially useful when you are hand-crafting a shape using generic shape classes such as polysphere, polyspherocylinder or generic_convex. Below is the full list of available options.

• -h, --help

  prints help for this mode

• -i, --input arg

  a PYON file with parameters of the shape; it can be used instead of manually creating the shape using -S

• -S, --shape arg

  manually specified shape (instead of reading from input file using -i). It is advisable to put the argument in single quotes ' ' to escape special shell characters "()|

• -l, --log-info

  prints information about the shape

• -o, --output arg

  stores preview of the shape in a format given as an argument: wolfram, obj (Wavefront OBJ); multiple formats may be passed using multiple -o options or separated by a pipe | in a single one. It is advisable to put the argument in ' ' to escape special shell characters "()|

trajectory mode

This mode can perform various tasks on recorded trajectories, including outputting last snapshots, recalculating observables or exporting the trajectory to another format. It also contains auto-fixing capability to restore damaged trajectories (-f, --auto-fix option). Below is the full list of available options.

• -h, --help

  prints help for this mode

• -i, --input arg

  a PYON file with parameters. See https://github.com/PKua007/rampack/blob/main/docs/input-file.md for the documentation of the input file

• -r, --run-name arg

  name of the run, for which the trajectory was generated. Special values .first and .last (for the first and the last run in the configuration file) are also accepted

• -f, --auto-fix

  tries to auto-fix the trajectory if it is broken; fixed trajectory can be stored back using -t 'ramtrj("filename")' (please note that "filename" must be different than for the source trajectory)

• -V, --verbosity arg

  how verbose the output should be. Allowed values, with increasing verbosity: fatal, error, warn, info, verbose, debug. Defaults to: info if --log-file not specified, otherwise to: warn

• -o, --output-obs arg

  calculates observables and outputs them to a given file. Observables can be specified using -O (--observable)

• -O, --observable arg

  replays the simulation and calculates specified observables (format as in the input file). Observables can be passed using multiple options (-O obs1 -O obs2) or pipe-separated in a single one (-O 'obs1|obs2'). It is advisable to put the argument in single quotes ' ' to escape special shell characters "()|

• -b, --output-bulk-obs arg

  calculates bulk observables and outputs them to the file with a name given by the specified pattern. In the pattern, every occurrence of {} is replaced with observable's signature name. When no occurances are found, _{}.txt is appended at the end. Bulk observables are specified using -B (--bulk-observable)

• -B, --bulk-observable arg

  replays the simulation and calculates specified bulk observables (format as in the input file). Observables can be passed using multiple options (-B obs1 -B obs2) or pipe-separated in a single one (-B 'obs1|obs2'). It is advisable to put the argument in single quotes ' ' to escape special shell characters "()|

• -a, --averaging-start arg

  specifies when the averaging starts. It is used for bulk observables

• -T, --max-threads arg

  specifies maximal number of OpenMP threads that may be used to calculate observables. If 0 is passed, all available threads are used. (default: 1)

• -s, --output-snapshot arg

  reads the last snapshot and outputs it in a given format: ramsnap, wolfram, xyz. More that one output format can be specified using multiple options (-s out1 -s out2) or pipe-separated in a single one (-s 'out1|out2'). It is advisable to put the argument in single quotes ' ' to escape special shell characters "()|

• -I, --log-info

  prints basic information about the recorded trajectory on a standard output

• -l, --log-file arg

  if specified, messages will be logged both on the standard output and to this file. Verbosity defaults then to: warn for standard output and to: info for log file, unless changed by --verbosity and/or --log-file-verbosity options

• --log-file-verbosity arg

  how verbose the output to the log file should be. Allowed values, with increasing verbosity: fatal, error, warn, info, verbose, debug. Defaults to: info

• -t, --output-trajectory arg

  stores the trajectory in a given format: ramtrj, xyz. More that one output format can be specified using multiple options (-t out1 -t out2) or pipe-separated in a single one (-t 'out1|out2'). It is advisable to put the argument in single quotes ' ' to escape special shell characters "()|

• -x, --truncate arg

  truncates loaded trajectory to a given number of total cycles; truncated trajectory can be stored to a different RAMTRJ file using -t 'ramtrj("filename")'

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