geomopt

Implementation level

Type	Status
CML extraction template
HTML5 representation

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

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

Template definition

<record />
<record>\s+Stopping\s+criterion\s*=&#123;X,l:stopcriteria&#125;</record>
<record />
<record>&#123;F,l:initenergy&#125;\s+.*\s+&#123;F,cc:energy&#125;</record>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:list" />