Revision: | 2717 |
Committed: | Mon Apr 17 21:49:12 2006 UTC (18 years, 4 months ago) by gezelter |
File size: | 391 byte(s) |
Log Message: | Many performance improvements |
# | User | Rev | Content |
---|---|---|---|
1 | chuckv | 2524 | #include "metals.md" |
2 | |||
3 | |||
4 | component{ | ||
5 | type = "Au"; | ||
6 | nMol = 1372; | ||
7 | } | ||
8 | |||
9 | initialConfig = "Au_bulk.in"; | ||
10 | targetTemp = 500.0; | ||
11 | targetPressure = 1.0; | ||
12 | |||
13 | forceField = "EAM"; | ||
14 | forceFieldVariant="VC"; | ||
15 | |||
16 | ensemble = "NVE"; | ||
17 | dt = 4.0; | ||
18 | gezelter | 2717 | runTime = 6e3; |
19 | chuckv | 2524 | |
20 | |||
21 | sampleTime = 200.0; | ||
22 | gezelter | 2717 | statusTime = 40.0; |
23 | chuckv | 2524 | seed = 985456376; |
24 | |||
25 | useInitialExtendedSystemState="false"; | ||
26 | useInitialTime="false"; | ||
27 | tauThermostat = 1E3; | ||
28 | tauBarostat = 5E3; |