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 |
# | Content |
---|---|
1 | #include "metals.md" |
2 | |
3 | |
4 | component{ |
5 | type = "Au"; |
6 | nMol = 1372; |
7 | } |
8 | |
9 | initialConfig = "./Au_bulk.in"; |
10 | targetTemp = 400.0; |
11 | targetPressure = 1.0; |
12 | |
13 | forceField = "SC"; |
14 | forceFieldFileName = "SuttonChen.frc"; |
15 | //forceFieldVariant="SC"; |
16 | |
17 | ensemble = "NVE"; |
18 | dt = 4.0; |
19 | runTime = 6e3; |
20 | |
21 | |
22 | sampleTime = 200.0; |
23 | statusTime = 40.0; |
24 | seed = 985456376; |
25 | |
26 | tempSet="true"; |
27 | useInitialExtendedSystemState="false"; |
28 | useInitialTime="false"; |
29 | tauThermostat = 1E3; |
30 | tauBarostat = 5E3; |