energy.statistics ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | energy.statistics |
| pattern | \s*\*+\s*Energy\sStatistics\sfor\sGeometry\sOptimization.* |
| endPattern | \s*$\s*\*{20,} |
| offset | -1 |
| repeat | * |
| xml:base | modules/energystats/energy.statistics.xml |
Input ​
*****************************************************************************************************************
********************************** Energy Statistics for Geometry Optimization **********************************
*****************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -2909.02654568 0.00000000 0.114368 0.032218 nrc030 0.047436 nrc035 -2909.02994010 RS-RFO None 0
2 -2909.03241288 -0.00586720 0.102599-0.030984 nrc032 -0.213224* nrc032 -2909.04444600 RS-RFO BFGS 0
3 -2909.04853599 -0.01612311 0.098039 0.022512 nrc019 -0.173013* nrc036 -2909.05388587 RS-RFO BFGS 0
4 -2909.05580715 -0.00727116 0.107761 0.026819 nrc015 -0.171971 nrc006 -2909.06086106 RS-RFO BFGS 0
5 -2909.06328732 -0.00748018 0.105763-0.028623 nrc023 -0.140847* nrc023 -2909.06806444 RS-RFO BFGS 0
6 -2909.07033489 -0.00704757 0.079606 0.015120 nrc009 -0.117132* nrc021 -2909.07398780 RS-RFO BFGS 0
7 -2909.07352324 -0.00318835 0.056494-0.011387 nrc042 0.134143 nrc023 -2909.07508132 RS-RFO BFGS 0
8 -2909.07508799 -0.00156475 0.038931-0.013177 nrc032 0.043938 nrc042 -2909.07565675 RS-RFO BFGS 0
9 -2909.07567159 -0.00058360 0.033592 0.012378 nrc027 0.046281 nrc027 -2909.07624696 RS-RFO BFGS 0
10 -2909.07582688 -0.00015529 0.033085 0.011307 nrc036 0.070748 nrc021 -2909.07624902 RS-RFO BFGS 0
11 -2909.07599893 -0.00017205 0.031602-0.012602 nrc041 -0.053689 nrc041 -2909.07656286 RS-RFO BFGS 0
12 -2909.07601471 -0.00001578 0.033254 0.011180 nrc028 -0.035948 nrc002 -2909.07633701 RS-RFO BFGS 0
13 -2909.07601260 0.00000211 0.031626 0.012318 nrc030 0.066310 nrc030 -2909.07671501 RS-RFO BFGS 0
14 -2909.07596245 0.00005015 0.031928 0.010589 nrc032 0.036247 nrc008 -2909.07629423 RS-RFO BFGS 0
Cartesian Displacements Gradient in internals
Value Threshold Converged? Value Threshold Converged?
+----------------------------------+----------------------------------+
RMS + 0.1726E-01 0.1200E-02 No + 0.4869E-02 0.3000E-03 No +
+----------------------------------+----------------------------------+
Max + 0.3755E-01 0.1800E-02 No + 0.1059E-01 0.4500E-03 No +
+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
Input ​
*****************************************************************************************************************
* Energy Statistics for Geometry Optimization *
*****************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -229.08547493 0.00000000 0.066529-0.030891 nrc006 -0.039045 nrc013 -229.08742903 RS-RFO None 0
2 -229.08816099 -0.00268606 0.023901-0.013158 nrc006 -0.026308 nrc006 -229.08861242 RS-RFO BFGS 0
3 -229.08865857 -0.00049757 0.010814 0.004299 nrc001 0.008277 nrc002 -229.08869519 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 0.5933E-02 0.1200E-02 No + 0.2792E-02 0.3000E-03 No +
+-----+----------------------------------+----------------------------------+
+ Max + 0.1076E-01 0.1800E-02 No + 0.4299E-02 0.4500E-03 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
Output text ​
xml
<comment class="example.output" id="energy.statistics">
<module cmlx:templateRef="energystatistics">
<list cmlx:templateRef="RMS">
<scalar dataType="xsd:double" dictRef="m:cartesianval">0.1726E-01</scalar>
<scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
<scalar dataType="xsd:double" dictRef="m:gradval">0.4869E-02</scalar>
<scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
</list>
<list cmlx:templateRef="Max">
<scalar dataType="xsd:double" dictRef="m:cartesianval">0.3755E-01</scalar>
<scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
<scalar dataType="xsd:double" dictRef="m:gradval">0.1059E-01</scalar>
<scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
</list>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="energy.statistics2">
<module cmlx:templateRef="energy.statistics">
<list cmlx:templateRef="RMS">
<scalar dataType="xsd:double" dictRef="m:cartesianval">0.5933E-02</scalar>
<scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1200E-02</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
<scalar dataType="xsd:double" dictRef="m:gradval">0.2792E-02</scalar>
<scalar dataType="xsd:double" dictRef="m:graddisp">0.3000E-03</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
</list>
<list cmlx:templateRef="Max">
<scalar dataType="xsd:double" dictRef="m:cartesianval">0.1076E-01</scalar>
<scalar dataType="xsd:double" dictRef="m:cartesiandisp">0.1800E-02</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
<scalar dataType="xsd:double" dictRef="m:gradval">0.4299E-02</scalar>
<scalar dataType="xsd:double" dictRef="m:graddisp">0.4500E-03</scalar>
<scalar dataType="xsd:string" dictRef="m:converged">No</scalar>
</list>
</module>
</comment>Template definition ​
xml
<templateList> <template pattern=".*\s*Cartesian\sDisplacements\s*\+?\s*Gradient\sin\sinternals.*" endPattern="\s*"> <record repeat="3" /> <record id="RMS">\s*\+?\s*RMS\s\+{E,m:cartesianval}{E,m:cartesiandisp}{A,m:converged}\+{E,m:gradval}{E,m:graddisp}{A,m:converged}\+</record> <record /> <record id="Max">\s*\+?\s*Max\s\+{E,m:cartesianval}{E,m:cartesiandisp}{A,m:converged}\+{E,m:gradval}{E,m:graddisp}{A,m:converged}\+</record> <transform process="pullup" xpath=".//cml:list/cml:scalar" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="pullup" xpath=".//cml:list" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:module[count(*) = 0]" />