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
<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*={X,l:stopcriteria}</record>
<record />
<record>{F,l:initenergy}\s+.*\s+{F,cc:energy}</record>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:list" />