| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "metals.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Pd"; |
| 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: {{ 23.49674496, 0, 0 }, { 0, 27.13972626, 0 }, { 0, 0, 6845.231022 }} |
| 36 |
Thermostat: -4.947812895e-05 , 0.4987971788 |
| 37 |
Barostat: {{ 2.605310863e-05, 6.100659424e-06, 5.756311406e-06 }, { 6.100659424e-06, 2.458498062e-05, -7.686733238e-06 }, { 5.756311406e-06, -7.686733238e-06, 3.94746962e-05 }} |
| 38 |
</FrameData> |
| 39 |
<StuntDoubles> |
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595 pv -11.03856534 5.410723229 46.82260648 7.385919e-05 -2.688283e-04 2.789329e-04 |
| 636 |
596 pv -11.05515826 2.682224891 46.84489827 1.279740e-04 1.727262e-04 2.464490e-05 |
| 637 |
597 pv -12.59545704 10.81299249 44.60696068 -4.394979e-04 -4.472196e-04 3.418383e-04 |
| 638 |
598 pv -11.03536393 10.8148219 46.82557433 -1.663869e-04 1.111511e-04 3.701829e-04 |
| 639 |
599 pv -11.02824844 8.11235836 46.82774239 -1.874289e-05 -1.035531e-04 3.776721e-04 |
| 640 |
</StuntDoubles> |
| 641 |
</Snapshot> |
| 642 |
</OOPSE> |
