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.
#	Content
1	<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>