samples/bond-order/fcc.md

<OOPSE version=4>
  <MetaData>
#include "metals.md"


component{
  type = "Cu";
        nMol = 1;
}

component{
  type = "Au";
        nMol = 12;
}


forceField = "SC";
forceFieldFileName = "SuttonChen.QSC.frc";
targetTemp = 300.0;


ensemble = "LANGEVINDYNAMICS";
langevinBufferRadius = 18.0;
frozenBufferRadius = 30.0;
viscosity=0.00890;

dt = 4.0;
runTime = 1.5e6;

usePeriodicBoundaryConditions = "false";

sampleTime = 10000.0;
statusTime = 1000.0;
thermalTime = 20.0;
tempSet = "false";
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 1000000
        Hmat: {{ 30.85, 0, 0 }, { 0, 30.85, 0 }, { 0, 0, 30.85 }}
  Thermostat: 0 , 0
    </FrameData>
    <StuntDoubles>
        0       pv       0.00000000   0.00000000   0.00000000           0.0     0.0     0.0
        1       pv       1.00000000   0.00000000   0.00000000           0.0     0.0     0.0
        2       pv       0.50000000   0.86602540   0.00000000           0.0     0.0     0.0
        3       pv      -0.50000000   0.86602540   0.00000000           0.0     0.0     0.0
        4       pv      -1.00000000   0.00000000   0.00000000           0.0     0.0     0.0
        5       pv      -0.50000000  -0.86602540   0.00000000           0.0     0.0     0.0
        6       pv       0.50000000  -0.86602540   0.00000000           0.0     0.0     0.0
        7       pv       0.50000000   0.28867513   0.81649658           0.0     0.0     0.0
        8       pv      -0.50000000   0.28867513   0.81649658           0.0     0.0     0.0
        9       pv       0.00000000  -0.57735027   0.81649658           0.0     0.0     0.0
        10      pv       0.00000000   0.57735027  -0.81649658           0.0     0.0     0.0
        11      pv       0.50000000  -0.28867513  -0.81649658           0.0     0.0     0.0
        12      pv      -0.50000000  -0.28867513  -0.81649658           0.0     0.0     0.0
    </StuntDoubles>
  </Snapshot>
Revision:	3088
Committed:	Thu Dec 21 02:20:02 2006 UTC (17 years, 6 months ago) by gezelter
File size:	1471 byte(s)
Log Message:	Added a bunch of bond order parameter test cases.
#	User	Rev	Content
1	gezelter	3088	<OOPSE version=4>
2			<MetaData>
3			#include "metals.md"
4
5
6			component{
7			type = "Cu";
8			nMol = 1;
9			}
10
11			component{
12			type = "Au";
13			nMol = 12;
14			}
15
16
17
18			forceField = "SC";
19			forceFieldFileName = "SuttonChen.QSC.frc";
20			targetTemp = 300.0;
21
22
23			ensemble = "LANGEVINDYNAMICS";
24			langevinBufferRadius = 18.0;
25			frozenBufferRadius = 30.0;
26			viscosity=0.00890;
27
28			dt = 4.0;
29			runTime = 1.5e6;
30
31			usePeriodicBoundaryConditions = "false";
32
33			sampleTime = 10000.0;
34			statusTime = 1000.0;
35			thermalTime = 20.0;
36			tempSet = "false";
37			</MetaData>
38			<Snapshot>
39			<FrameData>
40			Time: 1000000
41			Hmat: {{ 30.85, 0, 0 }, { 0, 30.85, 0 }, { 0, 0, 30.85 }}
42			Thermostat: 0 , 0
43			</FrameData>
44			<StuntDoubles>
45			0 pv 0.00000000 0.00000000 0.00000000 0.0 0.0 0.0
46			1 pv 1.00000000 0.00000000 0.00000000 0.0 0.0 0.0
47			2 pv 0.50000000 0.86602540 0.00000000 0.0 0.0 0.0
48			3 pv -0.50000000 0.86602540 0.00000000 0.0 0.0 0.0
49			4 pv -1.00000000 0.00000000 0.00000000 0.0 0.0 0.0
50			5 pv -0.50000000 -0.86602540 0.00000000 0.0 0.0 0.0
51			6 pv 0.50000000 -0.86602540 0.00000000 0.0 0.0 0.0
52			7 pv 0.50000000 0.28867513 0.81649658 0.0 0.0 0.0
53			8 pv -0.50000000 0.28867513 0.81649658 0.0 0.0 0.0
54			9 pv 0.00000000 -0.57735027 0.81649658 0.0 0.0 0.0
55			10 pv 0.00000000 0.57735027 -0.81649658 0.0 0.0 0.0
56			11 pv 0.50000000 -0.28867513 -0.81649658 0.0 0.0 0.0
57			12 pv -0.50000000 -0.28867513 -0.81649658 0.0 0.0 0.0
58			</StuntDoubles>
59			</Snapshot>