ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

More doc

Browse Source
This commit is contained in:
Francois-Xavier Coudert
2025-03-28 10:58:54 +01:00
parent 09242c0b12
commit c0321b5f00
2 changed files with 16 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
doc/src/dump.rst
View File

@ -486,9 +486,11 @@ ExtXYZ) format as defined as defined in `the libAtoms specification
information will be dumped: information will be dumped:
* timestep * timestep
* time, if enabled with :doc:`dump_modify time yes <dump_modify>` * time, which can be disabled with :doc:`dump_modify time no <dump_modify>`
* simulation box lattice and pbc conditions * simulation box lattice and pbc conditions
* atomic velocities and forces * atomic forces, which can be disabled with :doc:`dump_modify forces no <dump_modify>`
* atomic velocities, which can be disabled with :doc:`dump_modify vel no <dump_modify>`
* atomic masses, if enabled with :doc:`dump_modify mass yes <dump_modify>`
Dump style *extxyz* requires either that a :doc:`type label map for atoms types Dump style *extxyz* requires either that a :doc:`type label map for atoms types
<labelmap>` is defined or :doc:`dump_modify element <dump_modify>` is used to <labelmap>` is defined or :doc:`dump_modify element <dump_modify>` is used to

12
doc/src/dump_modify.rst
View File

@ -92,6 +92,15 @@ Syntax
see the :doc:`dump image <dump_image>` doc page for details see the :doc:`dump image <dump_image>` doc page for details
* these keywords apply only to the extxyz dump style
* keyword = *forces* or *mass* or *vel*
.. parsed-literal::
*forces* arg = *yes* or *no*
*mass* arg = *yes* or *no*
*vel* arg = *yes* or *no*
* these keywords apply only to the */gz* and */zstd* dump styles * these keywords apply only to the */gz* and */zstd* dump styles
* keyword = *compression_level* * keyword = *compression_level*
@ -972,9 +981,11 @@ The option defaults are
* fileper = # of processors * fileper = # of processors
* first = no * first = no
* flush = yes * flush = yes
* forces = yes
* format = %d and %g for each integer or floating point value * format = %d and %g for each integer or floating point value
* image = no * image = no
* label = ENTRIES * label = ENTRIES
* mass = no
* maxfiles = -1 * maxfiles = -1
* nfile = 1 * nfile = 1
* pad = 0 * pad = 0
@ -990,6 +1001,7 @@ The option defaults are
* types = numeric * types = numeric
* units = no * units = no
* unwrap = no * unwrap = no
* vel = yes
* compression_level = 9 (gz variants) * compression_level = 9 (gz variants)
* compression_level = 0 (zstd variants) * compression_level = 0 (zstd variants)