geomopt

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

LAMMPS log

id

geomopt

name

LAMMPS geometry optimization result

pattern

Minimization\sstats:.*

endPattern

\s*

xml:base

job/geomopt.xml

Input

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final =
        -1769.93145555     -1769.93145555     -1769.93145555
  Force two-norm initial, final = 0.000288617 0.000103408
  Force max component initial, final = 1.81812e-05 6.22732e-06
  Final line search alpha, max atom move = 1 6.22732e-06
  Iterations, force evaluations = 1 2

Output text

1<comment class="example.output" id="geomopt">
2       <module cmlx:templateRef="geomopt">
3            <scalar dataType="xsd:string" dictRef="l:stopcriteria">energy tolerance</scalar>
4            <scalar dataType="xsd:double" dictRef="l:initenergy">-1769.93145555</scalar>
5            <scalar dataType="xsd:double" dictRef="cc:energy">-1769.93145555</scalar>
6       </module>
7    </comment>

Template definition

1<record />
2<record>\s+Stopping\s+criterion\s*={X,l:stopcriteria}</record>
3<record />
4<record>{F,l:initenergy}\s+.*\s+{F,cc:energy}</record>
5<transform process="move" xpath=".//cml:scalar" to="." />
6<transform process="delete" xpath=".//cml:list" />