Metadynamics
Navigation: Documentation / Methods / Metadynamics
Contents
- MTD:Description
- MTD:Controls
- MTD:Collective variables
- MTD:Post-processing
- MTD:Multiple walkers approach
- MTD:Utilities
- MTD:Examples
Description
Theory
Single mode
Single mode of metadynamics follows same common rules as all other PMFLib methods (same definition of CVs, same syntax). It has peculiar sections
SubSection [mtd] in {PMFLIB} section with general metadynamics setup common for whole run (example follows):
[mtd] fmode 1 fserverkey server.key fsample 100 fheight 0.01 frestart on
Section {MTD} defining particular configuration for each CV (example follows):
{MTD}
[CV]
name d1
min_value 5.0
max_value 30.0
nbins 100
width 0.5
Multiple walker mode
Server has to be run and available during all calculation (submit to apropriate queue). Any number of clients that connect to server with results.
- Server
mtd-admin - Admin program, is able to connect to server and submit commands to server. Available commands are:
info = prints information about registered clients flush = saves accumulated MTD data on server side get = gets accumulated MTD data and saves them locally shutdown = stops server execution errors = prints errors from server stack
See mtd-admin help for more info.
mtd-server - is multiple walker metadynamics server program. It requires input file with sections and keywords mentioned below:
Section [server]
- Server key file name (serverkey) = server.key
- Do not automatically shutdown (donotshutdown) = false (default)
- Listening queue length (maxqueuelen) = 30 (default)
- Max number of worker threads (maxthreads) = 5 (default)
Section [watcher]
- Watcher service is enabled (enabled) = true (default)
- Flush dead clients interval (deadinterval) [s] = 3600 (default)
- Flush error stack interval (errorinterval) [s] = 30 (default)
- Error log file (logname) = errors.log (default)
Section [files]
- Input history potential (input) = none (default)
- Output history potential (output) = _mtdserver.rst (default)
- Client
Client setup is analogous to one in single mode, it contains section [mtd] and extra definition section [mtd-walker] with keyword fserverkey and server key file has to be accesible to client (via it can connect to client):
[mtd-walker] fserverkey server.key