logfile¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | logfile |
| name | Final log file resume |
| pattern | \s*\(LOGFILE\).* |
| endPattern | .*END.*$(.(?!:))* |
| endPattern2 | ~ |
| endOffset | 1 |
| repeat | * |
| xml:base | logfile.xml |
Input
(LOGFILE)
<May04-2010> <06:12:25> END
<May04-2010> <06:12:26> ADF 2009.01 RunTime: May04-2010 06:12:26
<May04-2010> <06:12:26> OPT C80BUTPROD69 CONT 12
<May04-2010> <06:12:27> RunType : SINGLE POINT
<May04-2010> <06:12:27> Net Charge: 0 (Nuclei minus Electrons)
<May04-2010> <06:12:27> Symmetry : NOSYM
<May04-2010> <06:12:27> >>>> FRAGM
<May04-2010> <06:12:28> >>>> CORORT
<May04-2010> <06:12:29> >>>> FITINT
<May04-2010> <06:12:35> >>>> CLSMAT
<May04-2010> <06:12:35> >>>> ORTHON
<May04-2010> <06:12:40> >>>> GENPT
<May04-2010> <06:12:41> Acc.Num.Int.= 6.000
<May04-2010> <06:12:42> Block Length= 128
<May04-2010> <06:12:48> >>>> PTBAS
<May04-2010> <06:15:28> >>>> CYCLE
<May04-2010> <06:15:50> 1
<May04-2010> <06:16:33> 2 ErrMat 2.79814121 MaxEl 0.48176486
<May04-2010> <06:17:06> 3 ErrMat 1.51224955 MaxEl 0.09978819
<May04-2010> <06:17:39> 4 ErrMat 0.94765889 MaxEl -0.04486329
<May04-2010> <06:18:25> 5 ErrMat 0.61366968 MaxEl 0.04137339
<May04-2010> <06:18:59> 6 ErrMat 0.63098527 MaxEl 0.09804162
<May04-2010> <06:19:32> 7 ErrMat 0.22216777 MaxEl 0.03069437
<May04-2010> <06:20:05> 8 ErrMat 0.09119102 MaxEl -0.01194218
<May04-2010> <06:20:37> 9 ErrMat 0.08555816 MaxEl 0.00727754
<May04-2010> <06:21:10> 10 ErrMat 0.03727656 MaxEl -0.00234168
<May04-2010> <06:21:44> 11 ErrMat 0.01712033 MaxEl 0.00302702
<May04-2010> <06:22:17> 12 ErrMat 0.00478966 MaxEl -0.00038518
<May04-2010> <06:22:49> 13 ErrMat 0.00736128 MaxEl -0.00097317
<May04-2010> <06:23:22> 14 ErrMat 0.00303646 MaxEl 0.00049233
<May04-2010> <06:23:55> 15 ErrMat 0.00100783 MaxEl -0.00014174
<May04-2010> <06:24:27> 16 ErrMat 0.00043373 MaxEl 0.00006704
<May04-2010> <06:25:01> 17 ErrMat 0.00027019 MaxEl -0.00002004
<May04-2010> <06:25:35> 18 ErrMat 0.00007548 MaxEl -0.00000797
<May04-2010> <06:26:08> 19 ErrMat 0.00008791 MaxEl -0.00001188
<May04-2010> <06:26:41> 20 ErrMat 0.00002641 MaxEl 0.00000333
<May04-2010> <06:27:14> 21 ErrMat 0.00000780 MaxEl -0.00000057
<May04-2010> <06:27:20> SCF converged
<May04-2010> <06:27:47> 22 ErrMat 0.00001758 MaxEl -0.00000151
<May04-2010> <06:28:12> >>>> TOTEN
<May04-2010> <06:36:34> >>>> POPAN
<May04-2010> <06:36:34> >>>> DEBYE
<May04-2010> <06:36:37> >>>> AMETS
<May04-2010> <06:36:43> Bond Energy LDA -31.82018839 a.u.
<May04-2010> <06:36:43> Bond Energy LDA -865.87138203 eV
<May04-2010> <06:36:43> + GGA-X -25.93787799 a.u.
<May04-2010> <06:36:43> + GGA-X -705.80557174 eV
<May04-2010> <06:36:43> + GGA-XC -28.47073192 a.u.
<May04-2010> <06:36:43> + GGA-XC -774.72803397 eV
<May04-2010> <06:36:43> >>>> POPUL
<May04-2010> <06:36:49> NORMAL TERMINATION
<May04-2010> <06:36:51> END
Output text
<comment class="example.output" id="logfile">
<module cmlx:lineCount="53" cmlx:templateRef="logfile">
<scalar dataType="xsd:string" dictRef="cc:runDate">May04-2010 06:12:26</scalar>
<scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:electronvolt">-774.72803397</scalar>
</module>
</comment>
Template definition
<templateList> <template pattern=".*ADF.*RunTime:.*" endPattern=".*" endOffset="1" repeat="*"> <record id="runtime">.*RunTime:{X,cc:runDate}</record> <record id="title">.*:\d\d:\d\d.?\s*{X,cc:title}\s*</record>
</template> <template pattern=".*RunTime:.*" endPattern=".*" repeat="*"> <record id="runtime">.*RunTime:{X,cc:runDate}</record>
</template> <template pattern=".*current energy.*" endPattern=".*" repeat="*"> <record id="potential.energy">.*current energy{F,cc:potentialEnergy}Hartree.*</record> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
</template> <template pattern=".*GGA-XC.*eV.*" endPattern=".*" repeat="*"> <record id="potential.energy">.*GGA-XC.{F,cc:potentialEnergy}eV.*</record> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />
</template> <template pattern=".*ERROR: GEOMETRY DID NOT CONVERGE.*" endPattern=".*" repeat="*"> <record id="converged">.*ERROR:{X,a:converged}</record>
</template> <template pattern=".*(Geometry\sConverged|GEOMETRY\sCONVERGED).*" endPattern=".*" repeat="*"> <record id="converged">.*:\d\d:\d\d.{X,a:converged}</record>
</template> <template pattern=".*Net\sCharge:.*\(Nuclei\sminus\sElectrons\).*" endPattern=".*" repeat="*"> <record id="charge">.*Net\sCharge:{I,a:charge}\(Nuclei\sminus\sElectrons\).*</record>
</template> <template pattern=".*Spin\spolar:.*\(Spin_A\sminus\sSpin_B\selectrons\).*" endPattern=".*" repeat="*"> <record id="spin.polarization">.*Spin\spolar:{A,a:spinPolarization}\(Spin_A\sminus\sSpin_B\selectrons\).*</record>
</template>
</templateList>
<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />