steps ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | LAMMPS log |
| id | steps |
| pattern | \s*Step\s+Time\s+CPU\s+PotEng\s+KinEng.* |
| endPattern | \s*Loop\stime\sof.* |
| endPattern2 | ~ |
| endOffset | 1 |
| xml:base | job/steps.xml |
Input ​
Step Time CPU PotEng KinEng TotEng Enthalpy Temp Press Volume Density Cella Cellb Cellc CellAlpha CellBeta CellGamma
0 0 0 -251712.73 0 -251712.73 -249625.61 0 41011.594 81536.298 11.26254 43.362768 43.362768 43.362768 90 90 90
100 0.05 10.095992 -251781.03 252.98733 -251528.04 -250233.15 318.60575 24605.457 84316.37 10.891192 43.865149 43.843403 43.841909 90.083248 89.926643 89.904346
200 0.1 20.191317 -251712.1 292.144 -251419.96 -251705.83 367.91867 -5323.8838 86029.812 10.674274 44.159056 44.12428 44.153099 90.295318 89.924338 89.771092
300 0.15 30.431144 -251580.75 280.09057 -251300.66 -251269.69 352.73888 577.41271 85939.533 10.685488 44.136137 44.151916 44.104355 90.523589 89.911426 89.545686
400 0.2 40.396035 -251671.5 331.92131 -251339.58 -251553.22 418.01318 -3972.446 86165.151 10.657508 44.204662 44.229721 44.075904 90.692058 89.940226 89.451883
500 0.25 50.500032 -251625.13 303.80671 -251321.32 -251326.68 382.60638 -100.16461 85679.38 10.717932 44.176884 44.122329 43.962795 90.810811 89.987609 89.464337
600 0.3 60.471975 -251680.41 305.6443 -251374.77 -251371.43 384.9206 62.366674 85592.738 10.728782 44.146663 44.018522 44.050933 90.757753 90.043298 89.54896
700 0.35 70.601622 -251695.4 318.9768 -251376.42 -251297.31 401.71121 1482.807 85479.476 10.742998 44.092644 44.000189 44.064688 90.778967 90.127865 89.643866
800 0.4 80.577136 -251726.63 292.77818 -251433.85 -251324.23 368.71733 2051.9063 85596.807 10.728272 44.104736 44.072441 44.041728 90.879925 90.224179 89.733529
900 0.45 90.683058 -251658.44 317.04192 -251341.4 -251443.23 399.27446 -1900.723 85834.957 10.698506 44.151242 44.128413 44.062526 90.945548 90.276751 89.811958
1000 0.5 100.6761 -251714.12 306.74721 -251407.37 -251592.69 386.30957 -3454.2197 85958.138 10.683175 44.163795 44.161229 44.080492 90.94757 90.31916 89.881871
...
Loop time of 20005 on 6 procs for 200000 steps with 6144 atoms
Output text ​
xml
<comment class="example.output" id="steps">
<module cmlx:templateRef="steps">
<list cmlx:templateRef="steps" dictRef="steps">
<array dataType="xsd:integer" dictRef="l:step" size="11">0 100 200 300 400 500 600 700 800 900 1000</array>
<array dataType="xsd:double" dictRef="l:time" size="11">0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5</array>
<array dataType="xsd:double" dictRef="l:cpu" size="11">0 10.095992 20.191317 30.431144 40.396035 50.500032 60.471975 70.601622 80.577136 90.683058 100.6761</array>
<array dataType="xsd:double" dictRef="l:poteng" size="11">-251712.73 -251781.03 -251712.1 -251580.75 -251671.5 -251625.13 -251680.41 -251695.4 -251726.63 -251658.44 -251714.12</array>
<array dataType="xsd:double" dictRef="l:kineng" size="11">0 252.98733 292.144 280.09057 331.92131 303.80671 305.6443 318.9768 292.77818 317.04192 306.74721</array>
<array dataType="xsd:double" dictRef="l:toteng" size="11">-251712.73 -251528.04 -251419.96 -251300.66 -251339.58 -251321.32 -251374.77 -251376.42 -251433.85 -251341.4 -251407.37</array>
<array dataType="xsd:double" dictRef="l:enthalpy" size="11">-249625.61 -250233.15 -251705.83 -251269.69 -251553.22 -251326.68 -251371.43 -251297.31 -251324.23 -251443.23 -251592.69</array>
<array dataType="xsd:double" dictRef="l:temp" size="11">0 318.60575 367.91867 352.73888 418.01318 382.60638 384.9206 401.71121 368.71733 399.27446 386.30957</array>
<array dataType="xsd:double" dictRef="l:press" size="11">41011.594 24605.457 -5323.8838 577.41271 -3972.446 -100.16461 62.366674 1482.807 2051.9063 -1900.723 -3454.2197</array>
<array dataType="xsd:double" dictRef="l:volume" size="11">81536.298 84316.37 86029.812 85939.533 86165.151 85679.38 85592.738 85479.476 85596.807 85834.957 85958.138</array>
<array dataType="xsd:double" dictRef="l:density" size="11">11.26254 10.891192 10.674274 10.685488 10.657508 10.717932 10.728782 10.742998 10.728272 10.698506 10.683175</array>
<array dataType="xsd:double" dictRef="l:cella" size="11">43.362768 43.865149 44.159056 44.136137 44.204662 44.176884 44.146663 44.092644 44.104736 44.151242 44.163795</array>
<array dataType="xsd:double" dictRef="l:cellb" size="11">43.362768 43.843403 44.12428 44.151916 44.229721 44.122329 44.018522 44.000189 44.072441 44.128413 44.161229</array>
<array dataType="xsd:double" dictRef="l:cellc" size="11">43.362768 43.841909 44.153099 44.104355 44.075904 43.962795 44.050933 44.064688 44.041728 44.062526 44.080492</array>
<array dataType="xsd:double" dictRef="l:cellAlpha" size="11">90 90.083248 90.295318 90.523589 90.692058 90.810811 90.757753 90.778967 90.879925 90.945548 90.94757</array>
<array dataType="xsd:double" dictRef="l:cellBeta" size="11">90 89.926643 89.924338 89.911426 89.940226 89.987609 90.043298 90.127865 90.224179 90.276751 90.31916</array>
<array dataType="xsd:double" dictRef="l:cellGamma" size="11">90 89.904346 89.771092 89.545686 89.451883 89.464337 89.54896 89.643866 89.733529 89.811958 89.881871</array>
</list>
</module>
</comment>Template definition ​
xml
<record />
<record id="steps" repeat="*" makeArray="true">{I,l:step}{F,l:time}{F,l:cpu}{F,l:poteng}{F,l:kineng}{F,l:toteng}{F,l:enthalpy}{F,l:temp}{F,l:press}{F,l:volume}{F,l:density}{F,l:cella}{F,l:cellb}{F,l:cellc}{F,l:cellAlpha}{F,l:cellBeta}{F,l:cellGamma}</record>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="addAttribute" xpath=".//cml:list" name="dictRef" value="steps" />