| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "metals.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Ag"; |
| 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: 0 |
| 35 |
Hmat: {{ 24.69142291, 0, 0 }, { 0, 28.51360512, 0 }, { 0, 0, 9065.161695 }} |
| 36 |
Thermostat: -2.640223964e-05 , 0.241530917 |
| 37 |
Barostat: {{ 2.717920493e-05, 4.066460789e-06, 4.186698955e-06 }, { 4.066460789e-06, 1.279016415e-05, -2.065623205e-06 }, { 4.186698955e-06, -2.065623205e-06, 3.227660651e-05 }} |
| 38 |
</FrameData> |
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<StuntDoubles> |
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596 pv -11.51946083 2.862179656 47.12076061 1.271120e-04 1.715628e-04 2.447890e-05 |
| 637 |
597 pv -13.18621651 11.39456411 44.78187616 -4.365377e-04 -4.442074e-04 3.395359e-04 |
| 638 |
598 pv -11.54670062 11.39168243 47.11214745 -1.652662e-04 1.104024e-04 3.676895e-04 |
| 639 |
599 pv -11.52716394 8.538581732 47.08793103 -1.861665e-05 -1.028556e-04 3.751283e-04 |
| 640 |
</StuntDoubles> |
| 641 |
</Snapshot> |
| 642 |
</OOPSE> |
