Action: DUMPPROJECTIONS

Module	generic
Description	Usage
Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases).
This action outputs data to a file. You can read more about how PLUMED manages output files here

Input

The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.

Further details and examples

Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases).

Consider the following PLUMED input:

Click on the labels of the actions for more information on what each action computes

x1The CENTER_FAST action with label x1 calculates the following quantities:
 Quantity   
 Type   
 Description  
x1
atoms
virtual atom calculated by CENTER_FAST action: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1-10
x2The CENTER_FAST action with label x2 calculates the following quantities:
 Quantity   
 Type   
 Description  
x2
atoms
virtual atom calculated by CENTER_FAST action: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=11-20
rThe DISTANCE action with label r calculates the following quantities:
 Quantity   
 Type   
 Description  
r
scalar
the DISTANCE between this pair of atoms: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=x1,x2

The derivatives of the distance r with respect to the atomic positions, $X_i$, are given by:

$$\frac{\partial r}{\partial X_i} = \frac{\partial r}{\partial x_1}\frac{\partial r}{\partial x_2}\frac{\partial x_1}{\partial X_i}\frac{\partial x_2}{\partial X_i}$$

For the input above there are 69 of these derivatives in total. These include the derivatives of $r$ with respect to the $x$, $y$ and $z$ components of the 10 atomic positions that are used to calculate $x_1$, the derivatives of $r$ with respect to the $x$, $y$ and $z$ components of the 10 atomic positions that are used to calculate $x_2$ and the 9 derivatives of $r$ with respect to the cell vectors.

If we add a DUMPROJECTIONS command to the above input as shown below:

Click on the labels of the actions for more information on what each action computes

x1The CENTER_FAST action with label x1 calculates the following quantities:
 Quantity   
 Type   
 Description  
x1
atoms
virtual atom calculated by CENTER_FAST action: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1-10
x2The CENTER_FAST action with label x2 calculates the following quantities:
 Quantity   
 Type   
 Description  
x2
atoms
virtual atom calculated by CENTER_FAST action: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=11-20
dThe DISTANCE action with label d calculates the following quantities:
 Quantity   
 Type   
 Description  
d
scalar
the DISTANCE between this pair of atoms: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=x1,x2
DUMPPROJECTIONSDump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases). More details ARGthe labels of the values whose gradients should be outpu=d FILEthe name of the file on which to output the derivatives=proj STRIDE the frequency with which the derivatives should be output=20

PLUMED will output these 69 derivatives to the proj file.

[!CAUTION] This action cannot be used if non rank zero objects are passed between actions that are used to calculate the quantity (d in the above examples) whose projections are being output using the DUMPPROJECTIONS command

Syntax

The following table describes the keywords and options that can be used with this action