Project ID: plumID:19.081
Name: Calculation of phase diagrams in the multithermal-multibaric ensemble
Archive: https://github.com/PabloPiaggi/JCP-2019/archive/light.zip (browse)
Category: methods
Keywords: VES, variationally enhanced sampling, multithermal-multibaric, energy, Wang Landau, RefCV, kernel, bcc, fcc, sodium, aluminum
PLUMED version: 2.6-dev
Contributor: Pablo Piaggi
Submitted on: 11 Dec 2019
Publication: P. M. Piaggi, M. Parrinello, Calculation of phase diagrams in the multithermal-multibaric ensemble, The Journal of Chemical Physics 150, 244119 (2019)

PLUMED input files

File Compatible with
…/BainTransformation/Example/1500K-30GPa/plumed.dat tested on v2.6 tested on master
…ransformation/Example/1500K-30GPa/plumed.start.dat tested on v2.6 tested on master
…References/Liquid-Solid/Bcc/2000K-30GPa/plumed.dat tested on v2.6 tested on master with LOAD
…nces/Liquid-Solid/Bcc/2000K-30GPa/plumed.start.dat tested on v2.6 tested on master with LOAD
…References/Liquid-Solid/Fcc/2000K-30GPa/plumed.dat tested on v2.6 tested on master with LOAD
…nces/Liquid-Solid/Fcc/2000K-30GPa/plumed.start.dat tested on v2.6 tested on master with LOAD
Al/02_FCC/plumed.dat tested on v2.6 tested on master with LOAD
Al/02_FCC/plumed.start.dat tested on v2.6 tested on master with LOAD
Al/03_BCC/plumed.dat tested on v2.6 tested on master with LOAD
Al/03_BCC/plumed.start.dat tested on v2.6 tested on master with LOAD
Na/01_Distributions/Liquid/plumed.dat tested on v2.6 tested on master with LOAD
Na/01_Distributions/Solid/plumed.dat tested on v2.6 tested on master with LOAD
Na/02_References/Example/Reweight/plumed.dat tested on v2.6 tested on master
Na/02_References/Example/plumed.dat tested on v2.6 tested on master with LOAD
Na/02_References/Example/plumed.start.dat tested on v2.6 tested on master with LOAD
Na/03_MultithermalMultibaric/Reweight/plumed.dat tested on v2.6 tested on master
Na/03_MultithermalMultibaric/plumed.dat tested on v2.6 tested on master with LOAD
Na/03_MultithermalMultibaric/plumed.start.dat tested on v2.6 tested on master with LOAD

Last tested: 23 Sep 2020, 15:27:59

Project description and instructions
The input files were used with the master branch of Lammps (cloned on Jan 2019). The master branch of Plumed was used but an additional source file is required. This file is provided and loaded with the LOAD command.

Submission history
[v1] 11 Dec 2019: original submission

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plumeDnest:19.081