Revision: | 2717 |
Committed: | Mon Apr 17 21:49:12 2006 UTC (18 years, 4 months ago) by gezelter |
File size: | 449 byte(s) |
Log Message: | Many performance improvements |
# | User | Rev | Content |
---|---|---|---|
1 | chuckv | 2528 | #include "metals.md" |
2 | |||
3 | |||
4 | component{ | ||
5 | type = "Au"; | ||
6 | nMol = 1372; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./Au_bulk.in"; | ||
10 | chuckv | 2561 | targetTemp = 400.0; |
11 | chuckv | 2528 | targetPressure = 1.0; |
12 | |||
13 | forceField = "SC"; | ||
14 | chuckv | 2533 | forceFieldFileName = "SuttonChen.frc"; |
15 | chuckv | 2528 | //forceFieldVariant="SC"; |
16 | |||
17 | ensemble = "NVE"; | ||
18 | dt = 4.0; | ||
19 | gezelter | 2717 | runTime = 6e3; |
20 | chuckv | 2528 | |
21 | |||
22 | gezelter | 2717 | sampleTime = 200.0; |
23 | statusTime = 40.0; | ||
24 | chuckv | 2528 | seed = 985456376; |
25 | |||
26 | chuckv | 2561 | tempSet="true"; |
27 | chuckv | 2528 | useInitialExtendedSystemState="false"; |
28 | useInitialTime="false"; | ||
29 | tauThermostat = 1E3; | ||
30 | tauBarostat = 5E3; |