diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index abab37b080..24ce64ec30 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -93,6 +93,7 @@ Miscellaneous tools * :ref:`i-pi ` * :ref:`kate ` * :ref:`LAMMPS shell ` + * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`singularity ` * :ref:`SWIG interface ` * :ref:`vim ` @@ -641,6 +642,38 @@ This tool was written by Ara Kooser at Sandia (askoose at sandia.gov). ---------- +.. _magic: + +Magic patterns for the "file" command +------------------------------------- + +.. versionadded:: 10Mar2021 + +The file ``magic`` contains pattern that are used by the ``file`` +program available on most Unix-like operating systems which enable +it to detect various LAMMPS files and print some useful information +about them. To enable these patterns, append or copy them to either +the file ``.magic`` in your home directory or (as administrator) to +``/etc/magic`` (for a system-wide installation). Afterwards the +``file`` command should be able to detect LAMMPS binary +restarts and dump files and some data and log files. Examples: + +.. code-block:: bash + + $ file *.* + dihedral-quadratic.restart: LAMMPS binary restart file (rev 2), Version 10 Mar 2021, Little Endian + mol-pair-wf_cut.restart: LAMMPS binary restart file (rev 2), Version 24 Dec 2020, Little Endian + atom.bin: LAMMPS atom style binary dump (rev 2), Little Endian, First time step: 445570 + custom.bin: LAMMPS custom style binary dump (rev 2), Little Endian, First time step: 100 + bn1.lammpstrj: LAMMPS text mode dump, First time step: 5000 + data.fourmol: LAMMPS data file written by LAMMPS + pnc.data: LAMMPS data file written by msi2lmp + data.spce: LAMMPS data file written by TopoTools + B.data: LAMMPS data file written by OVITO + log.lammps: LAMMPS log file written by version 10 Feb 2021 + +---------- + .. _matlab: matlab tool diff --git a/tools/README b/tools/README index 9be8877b96..9b73f1012d 100644 --- a/tools/README +++ b/tools/README @@ -32,6 +32,7 @@ kate add-ons to Kate editor for editing LAMMPS input scripts lammps-shell LAMMPS executable enhanced for interactive use lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz +magic patterns to detect LAMMPS files with the file(1) command matlab MatLab scripts for post-processing LAMMPS output mesont Tools for use with the USER-MESONT package micelle2d create a data file of small lipid chains in solvent diff --git a/tools/magic b/tools/magic new file mode 100644 index 0000000000..33d5b17ab2 --- /dev/null +++ b/tools/magic @@ -0,0 +1,59 @@ +# Add the contents of this file to either $HOME/.magic +# or /etc/magic so that the file(1) command can recognize +# your LAMMPS files and print some useful information. +# Last change: 2021-03-14 by akohlmey@gmail.com + +# Binary restart file for the LAMMPS MD code, https://lammps.sandia.gov +0 string LammpS\ RestartT LAMMPS binary restart file +>0x14 long x (rev %d), +>>0x20 string x Version %s, +>>>0x10 lelong 0x0001 Little Endian +>>>0x10 lelong 0x1000 Big Endian + +# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov +# written on a little endian machine +0 lequad -8 +>0x08 string DUMPATOM LAMMPS atom style binary dump +>>0x14 long x (rev %d), +>>>0x10 lelong 0x0001 Little Endian, +>>>>0x18 lequad x First time step: %lld + +# written on a big endian machine +0 bequad -8 +>0x08 string DUMPATOM LAMMPS atom style binary dump +>>0x14 belong x (rev %d), +>>>0x10 lelong 0x1000 Big Endian, +>>>>0x18 bequad x First time step: %lld + +# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov +# written on a little endian machine +0 lequad -10 +>0x08 string DUMPCUSTOM LAMMPS custom style binary dump +>>0x16 lelong x (rev %d), +>>>0x12 lelong 0x0001 Little Endian, +>>>>0x1a lequad x First time step: %lld + +# written on a big endian machine +0 bequad -10 +>0x08 string DUMPCUSTOM LAMMPS custom style binary dump +>>0x16 belong x (rev %d), +>>>0x12 lelong 0x1000 Big Endian, +>>>>0x1a bequad x First time step: %lld + +# LAMMPS log file +0 string LAMMPS\ ( LAMMPS log file +>8 regex/16 [0-9]+\ [A-Za-z]+\ [0-9]+ written by version %s + +# Data file written either by LAMMPS, msi2lmp or VMD/TopoTools +0 string LAMMPS\ data\ file LAMMPS data file +>0x12 string CGCMM\ style written by TopoTools +>0x12 string msi2lmp written by msi2lmp +>0x11 string via\ write_data written by LAMMPS + +# Data file written by OVITO +0 string #\ LAMMPS\ data\ file LAMMPS data file +>0x13 string written\ by\ OVITO written by OVITO + +# LAMMPS text mode dump file +0 string ITEM:\ TIMESTEP LAMMPS text mode dump, +>15 regex/16 [0-9]+ First time step: %s