energy.statistics

Table 647. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idenergy.statistics
pattern\s*\*+\s*Energy\sStatistics\sfor\sGeometry\sOptimization.*
endPattern\s*$\s*\*{20,}
offset-1
repeat*
xml:basemodules/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. 

<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. 

<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>