Project ID: plumID:19.081
Source: Al/01_References/Bcc-Fcc/BainTransformation/Example/1500K-30GPa/plumed.dat
Originally used with PLUMED version: 2.6-dev
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# vim:ft=plumed

RESTART

energy: ENERGY

vol: VOLUME

cell: CELL

lambda1: MATHEVAL ARG=cell.cz FUNC=(x/4-0.378810046139)/(0.296244982844-0.378810046139) PERIODIC=NO
lambda2: MATHEVAL ARG=cell.ax FUNC=(x/4-0.378810046139)/(sqrt(2)*0.296244982844-0.378810046139) PERIODIC=NO

diff: MATHEVAL ARG=lambda1,lambda2 FUNC=(x-y)*(x-y) PERIODIC=NO

# Construct a bias potential using VES
#
# Basis functions

bf1: BF_LEGENDRE ORDER=20 MINIMUM=-0.5 MAXIMUM=1.5

# Target distribution
td_welltemp: TD_WELLTEMPERED BIASFACTOR=15

# Expansion

VES_LINEAR_EXPANSION ...
 ARG=lambda1
 BASIS_FUNCTIONS=bf1
 TEMP=1500.0
 GRID_BINS=300
 TARGET_DISTRIBUTION=td_welltemp
 LABEL=b1
... VES_LINEAR_EXPANSION

# Optimization algorithm

OPT_DUMMY ...
  BIAS=b1
  STRIDE=500
  LABEL=o1
  COEFFS_OUTPUT=10
... OPT_DUMMY

wall1: UPPER_WALLS ARG=lambda1 AT=1. EXP=2 KAPPA=10000. 
wall2: LOWER_WALLS ARG=lambda1 AT=0. EXP=2 KAPPA=10000. 
wall3: UPPER_WALLS ARG=diff AT=0. EXP=2 KAPPA=10000. 

PRINT ARG=* FILE=COLVAR STRIDE=500