| # | Line 7 | Line 7 | targetTemp = 500.0; | |
|---|---|---|
| 7 | } | |
| 8 | ||
| 9 | initialConfig = "./Au_bulk.in"; | |
| 10 | < | targetTemp = 500.0; |
| 10 | > | targetTemp = 400.0; |
| 11 | targetPressure = 1.0; | |
| 12 | ||
| 13 | forceField = "SC"; | |
| # | Line 16 | Line 16 | runTime = 1e5; | |
| 16 | ||
| 17 | ensemble = "NVE"; | |
| 18 | dt = 4.0; | |
| 19 | < | runTime = 1e5; |
| 19 | > | runTime = 3e4; |
| 20 | ||
| 21 | ||
| 22 | sampleTime = 1000.0; | |
| 23 | seed = 985456376; | |
| 24 | ||
| 25 | + | tempSet="true"; |
| 26 | useInitialExtendedSystemState="false"; | |
| 27 | useInitialTime="false"; | |
| 28 | tauThermostat = 1E3; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |