| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "metals.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Au"; |
| 8 |
nMol = 600; |
| 9 |
} |
| 10 |
|
| 11 |
targetTemp = 1.0; |
| 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 = 5e5; |
| 21 |
|
| 22 |
thermalTime = 400.0; |
| 23 |
sampleTime = 1000.0; |
| 24 |
seed = 985456376; |
| 25 |
|
| 26 |
tempSet="true"; |
| 27 |
useInitialExtendedSystemState="false"; |
| 28 |
useInitialTime="false"; |
| 29 |
tauThermostat = 5E3; |
| 30 |
tauBarostat = 5E4; |
| 31 |
</MetaData> |
| 32 |
<Snapshot> |
| 33 |
<FrameData> |
| 34 |
Time: 100000 |
| 35 |
Hmat: {{ 24.6078969, 0, 0 }, { 0, 28.41945923, 0 }, { 0, 0, 7184.66343 }} |
| 36 |
Thermostat: 0.0009528856532 , 145.7591504 |
| 37 |
Barostat: {{ 3.89656984e-06, -5.697391994e-07, 1.130078055e-06 }, { -5.697391994e-07, 4.299154287e-06, 1.361400689e-06 }, { 1.130078055e-06, 1.361400689e-06, 5.026527546e-06 }} |
| 38 |
</FrameData> |
| 39 |
<StuntDoubles> |
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594 pv -13.14105201 5.674771475 44.75850008 -3.388205e-05 -9.838132e-05 -1.161857e-04 |
| 635 |
595 pv -11.50456856 5.671655839 47.06968431 -1.048960e-05 5.082028e-05 4.980318e-05 |
| 636 |
596 pv -11.50294379 2.831454905 47.066315 3.616855e-07 7.205526e-05 1.707274e-05 |
| 637 |
597 pv -13.14129381 11.35555243 44.75729462 7.707963e-05 9.274566e-06 -1.705982e-05 |
| 638 |
598 pv -11.5037046 11.35548828 47.07404417 -2.268268e-05 -5.445198e-05 3.355140e-05 |
| 639 |
599 pv -11.50482269 8.517424387 47.07210013 1.376841e-05 4.263112e-05 -4.097675e-07 |
| 640 |
</StuntDoubles> |
| 641 |
</Snapshot> |
| 642 |
</OOPSE> |
