averages¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | GROMACS log |
| id | averages |
| name | Averages |
| pattern | .*$.*A\sV\sE\sR\sA\sG\sE\sS.* |
| endPattern | \s*$\s* |
| endOffset | 0 |
| xml:base | job/averages.xml |
Input
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Statistics over 8000001 steps using 800001 frames
Energies (kJ/mol)
Harmonic Pot. U-B Proper Dih. LJ-14 Coulomb-14
8.27585e+04 4.39759e+05 8.93986e+04 -8.50504e+03 -4.55445e+06
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
-4.62212e+05 -1.95856e+04 -2.14402e+05 3.95741e+03 -4.64328e+06
Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
7.07850e+05 -3.93543e+06 3.00049e+02 -1.01381e+02 1.00144e+00
Constr. rmsd
0.00000e+00
Box-X Box-Y Box-Z
1.47498e+01 1.47498e+01 1.47498e+01
Total Virial (kJ/mol)
2.35874e+05 2.02336e+02 -2.18297e+02
2.02521e+02 2.35934e+05 -1.01075e+02
-2.18124e+02 -1.01058e+02 2.35752e+05
Pressure (bar)
1.46167e+00 1.28431e+00 -7.25274e-01
1.28239e+00 1.00327e+00 -6.64799e-01
-7.27066e-01 -6.64975e-01 5.39391e-01
Epot (kJ/mol) Coul-SR LJ-SR Coul-14 LJ-14
LIG-LIG -2.14402e+05 -4.62212e+05 -4.54958e+06 -1.16995e+04
LIG-COT 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
LIG-TBA 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
COT-COT 0.00000e+00 0.00000e+00 4.29776e+02 3.21521e+03
COT-TBA 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
TBA-TBA 0.00000e+00 0.00000e+00 -5.30264e+03 -2.07346e+01
T-COT T-TBA T-LIG
3.12294e+02 3.00056e+02 3.00005e+02
Output text
<comment class="example.output" id="averages">
<module cmlx:templateRef="averages">
<property>
<scalar dataType="xsd:string" dictRef="x:label">Constr. rmsd</scalar>
<scalar dataType="xsd:double" dictRef="x:value">0.00000e+00</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Harmonic Pot.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">8.27585e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">U-B</scalar>
<scalar dataType="xsd:double" dictRef="x:value">4.39759e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">8.93986e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-8.50504e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coulomb-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-4.55445e+06</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ (SR)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-4.62212e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Disper. corr.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.95856e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coulomb (SR)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-2.14402e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coul. recip.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">3.95741e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Potential</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-4.64328e+06</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Kinetic En.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">7.07850e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Total Energy</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-3.93543e+06</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Temperature</scalar>
<scalar dataType="xsd:double" dictRef="x:value">3.00049e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Pres. DC (bar)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.01381e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Pressure (bar)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.00144e+00</scalar>
</property>
<vector3 dictRef="gm:box.coords">147.498 147.498 147.498</vector3>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*Energies\s*\(kJ/mol\).*" endPattern="\s*"> <record /> <record>{A15,x:label}{A15,x:label}{A15,x:label}{A15,x:label}{A15,x:label}</record> <record>{E,x:value}{E,x:value}{E,x:value}{E,x:value}{E,x:value}</record> <record>{A15,x:label}{A15,x:label}{A15,x:label}{A15,x:label}{A15,x:label}</record> <record>{E,x:value}{E,x:value}{E,x:value}{E,x:value}{E,x:value}</record> <record>{A15,x:label}{A15,x:label}{A15,x:label}{A15,x:label}{A15,x:label}</record> <record>{E,x:value}{E,x:value}{E,x:value}{E,x:value}{E,x:value}</record> <record>{A15,x:label}</record> <record>{E,x:value}</record> <transform process="createWrapper" xpath=".//cml:scalar[@dictRef='x:label']" elementName="cml:property" /> <transform process="pullup" xpath=".//cml:property" repeat="2" /> <transform process="pullup" xpath=".//cml:property" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='x:value']" repeat="2" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='x:value']" /> <transform process="moveRelative" xpath="../cml:scalar[@dictRef='x:value']" to="../cml:property[not(exists(cml:scalar[@dictRef='x:value']))][position() =1]" />
</template> <template pattern="\s*Box-X.*" endPattern=".*" endOffset="1"> <record /> <record>{E,x:coord}{E,x:coord}{E,x:coord}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:coord']" args="operator=multiply operand=10" /> <transform process="createVector3" xpath="." dictRef="gm:box.coords" from=".//cml:scalar[@dictRef='x:coord']" /> <transform process="pullup" xpath=".//cml:vector3" repeat="3" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:module" />