| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "metals.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Cu"; |
| 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; |
| 23 |
sampleTime = 10.0; |
| 24 |
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: 10000 |
| 35 |
Hmat: {{ 21.86671133, 0, 0 }, { 0, 25.23757143, 0 }, { 0, 0, 7326.584619 }} |
| 36 |
Thermostat: -1.39399657e-05 , -0.1377479443 |
| 37 |
Barostat: {{ 9.24403922e-06, 3.466442832e-06, 3.468441707e-06 }, { 3.466442832e-06, -2.727637488e-06, -4.173315254e-06 }, { 3.468441707e-06, -4.173315254e-06, -1.799852917e-05 }} |
| 38 |
</FrameData> |
| 39 |
<StuntDoubles> |
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595 pv -10.36841429 4.97327093 46.41791 9.557810e-05 -3.478795e-04 3.609555e-04 |
| 636 |
596 pv -10.3781515 2.452734572 46.43148407 1.656058e-04 2.235177e-04 3.189194e-05 |
| 637 |
597 pv -11.84336724 10.01091374 44.32154398 -5.687359e-04 -5.787283e-04 4.423587e-04 |
| 638 |
598 pv -10.3615563 10.02973716 46.40859811 -2.153143e-04 1.438360e-04 4.790382e-04 |
| 639 |
599 pv -10.35173963 7.52233817 46.42895515 -2.425439e-05 -1.340037e-04 4.887298e-04 |
| 640 |
</StuntDoubles> |
| 641 |
</Snapshot> |
| 642 |
</OOPSE> |
