1 |
<OOPSE version=4> |
2 |
<MetaData> |
3 |
#include "metals.md" |
4 |
|
5 |
|
6 |
component{ |
7 |
type = "Pt"; |
8 |
nMol = 600; |
9 |
} |
10 |
|
11 |
targetTemp = 10.0; |
12 |
targetPressure = 1.0; |
13 |
|
14 |
forceField = "SC"; |
15 |
forceFieldFileName = "SuttonChen.QSC.frc"; |
16 |
//forceFieldVariant="QSC"; |
17 |
|
18 |
ensemble = "NVT"; |
19 |
dt = 4.0; |
20 |
runTime = 1e4; |
21 |
|
22 |
thermalTime = 400.0; |
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sampleTime = 1000.0; |
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seed = 985456376; |
25 |
|
26 |
tempSet="true"; |
27 |
useInitialExtendedSystemState="false"; |
28 |
useInitialTime="false"; |
29 |
tauThermostat = 1E3; |
30 |
tauBarostat = 1E4; |
31 |
</MetaData> |
32 |
<Snapshot> |
33 |
<FrameData> |
34 |
Time: 0 |
35 |
Hmat: {{ 23.58341771, 0, 0 }, { 0, 27.30778665, 0 }, { 0, 0, 8819.235344 }} |
36 |
Thermostat: -8.864421252e-05 , 0.7226331044 |
37 |
Barostat: {{ -5.827223806e-05, 2.692859279e-06, 2.634456738e-06 }, { 2.692859279e-06, -4.990063342e-05, -4.6328946e-06 }, { 2.634456738e-06, -4.6328946e-06, -7.474075597e-05 }} |
38 |
</FrameData> |
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<StuntDoubles> |
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640 |
</StuntDoubles> |
641 |
</Snapshot> |
642 |
</OOPSE> |