Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
L
lammps
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Container Registry
Model registry
Operate
Environments
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
multiscale
lammps
Commits
8a4983e4
Commit
8a4983e4
authored
6 years ago
by
Axel Kohlmeyer
Browse files
Options
Downloads
Patches
Plain Diff
reformatting and simplification of fix plumed docs
parent
82d6aa9a
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
doc/src/fix_plumed.txt
+35
-35
35 additions, 35 deletions
doc/src/fix_plumed.txt
with
35 additions
and
35 deletions
doc/src/fix_plumed.txt
+
35
−
35
View file @
8a4983e4
...
@@ -25,33 +25,32 @@ fix pl all plumed all plumed plumedfile plumed.dat outfile p.log
...
@@ -25,33 +25,32 @@ fix pl all plumed all plumed plumedfile plumed.dat outfile p.log
[Description:]
[Description:]
This fix instructs LAMMPS to call the PLUMED library, which
allows one
This fix instructs LAMMPS to call the
"
PLUMED
"_plumedhome
library, which
to perform various forms of trajectory analysis on the fly
and to also
allows one
to perform various forms of trajectory analysis on the fly
use methods such as umbrella sampling and metadynamics to
enhance the
and to also
use methods such as umbrella sampling and metadynamics to
sampling of phase space.
enhance the
sampling of phase space.
The documentation included here only describes the fix plumed command
.
The documentation included here only describes the fix plumed command
This command is LAMMPS specific whereas most of the
functionality
itself.
This command is LAMMPS specific
,
whereas most of the
implemented in PLUMED will work with a range of
MD codes and also when
functionality
implemented in PLUMED
, however,
will work with a range of
PLUMED is used as a stand alone code
. The full documentation for PLUMED
MD codes, and when
PLUMED is used as a stand alone code
for analysis.
is available at "this website"_http://www.plumed.org/documentation
The full "documentation for PLUMED"_plumeddocs is available online and
included in the PLUMED source code. The PLUMED library development is
The PLUMED library is develop
ed at
host
ed at
"https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2
A
"https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2
detailed discussion of the code can be found in "(PLUMED)"_#PLUMED.
A
detailed discussion of the code can be found in "(PLUMED)"_#PLUMED.
There
are some
example
scripts
for using this package with LAMMPS in the
There
is an
example
input
for using this package with LAMMPS in the
examples/USER/plumed directory.
examples/USER/plumed directory.
:line
:line
The command to call PLUMED above is reasonably self explanatory. Within
The command to make LAMMPS call PLUMED during a run requires two keyword
the input file for lammps the user is required to specify the input file
value pairs pointing to the PLUMED input file and an output file for the
for PLUMED and a file on which to output the PLUMED log. The user must
PLUMED log. The user must specify these arguments every time PLUMED is
specify both of these arguments every time PLUMED is to be used.
to be used. Furthermore, the fix plumed command should appear in the
Furthermore, the fix plumed command should appear in the LAMMPS input
LAMMPS input file [after] relevant input paramters (e.g. the timestep)
file after the relevant input paramters (e.g. the timestep) have been
have been set.
set.
The {group-ID} entry is ignored. LAMMPS will always pass all the atoms
The {group-ID} entry is ignored. LAMMPS will always pass all the atoms
to PLUMED and there can only be one instance of the plumed fix at a
to PLUMED and there can only be one instance of the plumed fix at a
...
@@ -64,10 +63,10 @@ functionality by only allowing only one plumed fix in the LAMMPS input.
...
@@ -64,10 +63,10 @@ functionality by only allowing only one plumed fix in the LAMMPS input.
The {plumedfile} keyword allows the user to specify the name of the
The {plumedfile} keyword allows the user to specify the name of the
PLUMED input file. Instructions as to what should be included in a
PLUMED input file. Instructions as to what should be included in a
plumed input file can be found in the "documentation for
plumed input file can be found in the "documentation for
PLUMED"_
http://www.plumed.org/documentation.
PLUMED"_
plumeddocs
The {outfile} keyword allows the user to specify the name of a file on
The {outfile} keyword allows the user to specify the name of a file on
which to output the PLUMED log. This log file normally just parots the
which to output the PLUMED log. This log file normally just par
r
ots the
information that is contained in the input file. The names of the files
information that is contained in the input file. The names of the files
on which the results from the various analyses that have been performed
on which the results from the various analyses that have been performed
using PLUMED will be specified by the user in the PLUMED input file.
using PLUMED will be specified by the user in the PLUMED input file.
...
@@ -76,12 +75,13 @@ using PLUMED will be specified by the user in the PLUMED input file.
...
@@ -76,12 +75,13 @@ using PLUMED will be specified by the user in the PLUMED input file.
When performing a restart of a calculation that involves PLUMED you must
When performing a restart of a calculation that involves PLUMED you must
include a RESTART command in the PLUMED input file as detailed in the
include a RESTART command in the PLUMED input file as detailed in the
"PLUMED documentation"_http://www.plumed.org/documentation. When the
"PLUMED documentation"_plumeddocs. When the restart command is found in
restart command is found in the PLUMED input PLUMED will append to the
the PLUMED input PLUMED will append to the files that were generated in
files that were generated in the run that was performed previously.
the run that was performed previously. No part of the PLUMED restart
Furthermore, any history dependent bias potentials that were accumulated
data is included in the LAMMPS restart files. Furthermore, any history
in previous calculations will be read in when the restart command is
dependent bias potentials that were accumulated in previous calculations
included in the PLUMED input.
will be read in when the RESTART command is included in the PLUMED
input.
The "fix_modify"_fix_modify.html {energy} option is not supported by
The "fix_modify"_fix_modify.html {energy} option is not supported by
this fix.
this fix.
...
@@ -97,10 +97,7 @@ This fix is part of the USER-PLUMED package. It is only enabled if
...
@@ -97,10 +97,7 @@ This fix is part of the USER-PLUMED package. It is only enabled if
LAMMPS was built with that package. See the "Build
LAMMPS was built with that package. See the "Build
package"_Build_package.html doc page for more info.
package"_Build_package.html doc page for more info.
There can only be one plumed fix active at a time. Since the interface
There can only be one plumed fix active at a time.
communicates only the minimum amount of information and since the PLUMED
module itself can handle an arbitrary number of analysis and biasing
methods, this is not a limitation of functionality.
[Related commands:]
[Related commands:]
...
@@ -115,3 +112,6 @@ The default options are plumedfile = NULL and outfile = NULL
...
@@ -115,3 +112,6 @@ The default options are plumedfile = NULL and outfile = NULL
:link(PLUMED)
:link(PLUMED)
[(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014)
[(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014)
:link(plumeddocs,http://www.plumed.org/documentation)
:link(plumedhome,http://www.plumed.org/)
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment