Format of slhmc.prop

Executing slhmc --template outputs the template of slhmc.prop.

A Line that initial character is # or ! is dealt with as a comment.

restart

default:

1

Start force field generation from the beginning in case of 0. Read the information of slhmc.restart and other files in the folder to resume the force field generation in case of 1.

initialTrain

default:

200

Specify the number of steps at performing first-principles molecular dynamics calculations from the initial structure. The initial neural network force field is generated based on these structures. In case of 0, the force field file ffield.sannp in the folder is used as the initial force field.

refreshTrain

default:

1

Specify using previous training data in the folder (0) or making another one from the beginning (1) when executing new (setting as restart 0).

acceptedOnly

default:

0

Specify using only accepted structures in Monte Carlo method (1) or all of those including abandoned ones (0) for training data of neural network.

nnpDumpAll

default:

0

Specify whether files such as atomic coordinates are output for all steps (1) or at the first and final step (0) at first-principles molecular dynamics calculation using neural network force field.

nnpSteps

default:

10

Specify the number of (initial) steps of molecular dynamics calculations using a neural network force field.

nnpStepsAuto

default:

1

Specify automatically changing the number of steps of molecular dynamics calculations using a neural network force field (1) or fixing it (0).

nnpStepsMax

default:

2000

Specify the upper limit of the number of steps of molecular dynamics calculations using a neural network force field.

nnpStepUp

default:

0.20

Increase the number of steps of molecular dynamics calculations using a neural network force field if the accept rate becomes larger than this value.

nnpStepDown

default:

0.05

Decrease the number of steps of molecular dynamics calculations using a neural network force field if the accept rate becomes smaller than this value.

dftSteps

default:

100

Specify the number of Monte Carlo steps (= the number of first-principles calculations performed) until relearning the neural network.

trainSteps

default:

50

Specify the number of relearning a neural network. The execution is terminated after the specified number of relearning.

timeStep

default:

0.25

Specify the time interval (fs) of molecular dynamics calculations using a neural network force field and first-principles molecular dynamics calculations for creating an initial neural network force field.

temperature

default:

300.0

Specify the temperature (K) for Metropolis method.

nphMethod

default:

asNptMC

Setting about cell deformation during the SLHMC process. Specify “none” to not perform deformation and keep the cell of initial structure. Specify “apriori” to deform cell using NPH before the molecular dynamics calculation by neural network force field. Specify “asNptMC” to perform NPH molecular dynamics calculation by neural network force field.

Specifying aprioriNPH 1 is the same setting as nphMethod apriori .

nphBoxType

default:

tri

Setting constraints for cell deformation.

iso	Allow isotropic deformation
aniso	Allow stretching along the x, y, and z axes
tri	Allow arbitrary deformation
xy-iso yz-iso xz-iso	Allow stretching at the same ratio along the two axes
xy-aniso yz-aniso xz-aniso	Allow stretching along the two axes
xy yz xz	Allow arbitrary deformation within a plane containing the two axes
x y z	Allow stretching along one axis

nphPressure

default:

1.0

Specify the pressure (bar) while cell deformation.

nphPresDamp

default:

250.0

Specify the pressure damping time constant (fs) for cell deformation.

endProperty

Subsequent file contents are treated as comments.