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
1<comment class="example.output" id="averages">
2 <module cmlx:templateRef="averages">
3 <property>
4 <scalar dataType="xsd:string" dictRef="x:label">Constr. rmsd</scalar>
5 <scalar dataType="xsd:double" dictRef="x:value">0.00000e+00</scalar>
6 </property>
7 <property>
8 <scalar dataType="xsd:string" dictRef="x:label">Harmonic Pot.</scalar>
9 <scalar dataType="xsd:double" dictRef="x:value">8.27585e+04</scalar>
10 </property>
11 <property>
12 <scalar dataType="xsd:string" dictRef="x:label">U-B</scalar>
13 <scalar dataType="xsd:double" dictRef="x:value">4.39759e+05</scalar>
14 </property>
15 <property>
16 <scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
17 <scalar dataType="xsd:double" dictRef="x:value">8.93986e+04</scalar>
18 </property>
19 <property>
20 <scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
21 <scalar dataType="xsd:double" dictRef="x:value">-8.50504e+03</scalar>
22 </property>
23 <property>
24 <scalar dataType="xsd:string" dictRef="x:label">Coulomb-14</scalar>
25 <scalar dataType="xsd:double" dictRef="x:value">-4.55445e+06</scalar>
26 </property>
27 <property>
28 <scalar dataType="xsd:string" dictRef="x:label">LJ (SR)</scalar>
29 <scalar dataType="xsd:double" dictRef="x:value">-4.62212e+05</scalar>
30 </property>
31 <property>
32 <scalar dataType="xsd:string" dictRef="x:label">Disper. corr.</scalar>
33 <scalar dataType="xsd:double" dictRef="x:value">-1.95856e+04</scalar>
34 </property>
35 <property>
36 <scalar dataType="xsd:string" dictRef="x:label">Coulomb (SR)</scalar>
37 <scalar dataType="xsd:double" dictRef="x:value">-2.14402e+05</scalar>
38 </property>
39 <property>
40 <scalar dataType="xsd:string" dictRef="x:label">Coul. recip.</scalar>
41 <scalar dataType="xsd:double" dictRef="x:value">3.95741e+03</scalar>
42 </property>
43 <property>
44 <scalar dataType="xsd:string" dictRef="x:label">Potential</scalar>
45 <scalar dataType="xsd:double" dictRef="x:value">-4.64328e+06</scalar>
46 </property>
47 <property>
48 <scalar dataType="xsd:string" dictRef="x:label">Kinetic En.</scalar>
49 <scalar dataType="xsd:double" dictRef="x:value">7.07850e+05</scalar>
50 </property>
51 <property>
52 <scalar dataType="xsd:string" dictRef="x:label">Total Energy</scalar>
53 <scalar dataType="xsd:double" dictRef="x:value">-3.93543e+06</scalar>
54 </property>
55 <property>
56 <scalar dataType="xsd:string" dictRef="x:label">Temperature</scalar>
57 <scalar dataType="xsd:double" dictRef="x:value">3.00049e+02</scalar>
58 </property>
59 <property>
60 <scalar dataType="xsd:string" dictRef="x:label">Pres. DC (bar)</scalar>
61 <scalar dataType="xsd:double" dictRef="x:value">-1.01381e+02</scalar>
62 </property>
63 <property>
64 <scalar dataType="xsd:string" dictRef="x:label">Pressure (bar)</scalar>
65 <scalar dataType="xsd:double" dictRef="x:value">1.00144e+00</scalar>
66 </property>
67 <vector3 dictRef="gm:box.coords">147.498 147.498 147.498</vector3>
68 </module>
69 </comment>
Template definition
1<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]" />
2 </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" />
3 </template>
4 </templateList>
5<transform process="delete" xpath=".//cml:module" />