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Commit b18467fd authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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More benchmark changes.

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puremd_rc_1003/data/benchmarks/petn/ffield.petn 0 → 100644
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puremd_rc_1003/data/benchmarks/petn/petn_58.lammps 0 → 100644
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# PETN-I unit cell (space group P4¯21c)
58 atoms
4 atom types
0.0 9.491065 xlo xhi
0.0 9.491065 ylo yhi
0.0 6.99123 zlo zhi
Masses
1 12.0000
2 1.0080
3 15.9990
4 14.0000
Atoms
1 4 0.863455358E-13 1.732320000 4.630010000 0.892350000
2 3 0.863455358E-13 2.969950000 4.192650000 1.864890000
3 3 0.863455358E-13 1.373230000 3.777920000 0.096380000
4 3 0.863455358E-13 1.320990000 5.707670000 1.097690000
5 2 0.863455358E-13 2.884650000 5.896680000 3.317770000
6 2 0.863455358E-13 3.827980000 6.263410000 2.178970000
7 1 0.863455358E-13 5.909570000 4.291490000 2.540550000
8 4 0.863455358E-13 7.726490000 4.862430000 0.940970000
9 3 0.863455358E-13 6.554310000 5.406520000 1.911000000
10 3 0.863455358E-13 8.126280000 5.645810000 0.107790000
11 3 0.863455358E-13 8.070620000 3.697510000 1.039000000
12 2 0.863455358E-13 6.526620000 3.514030000 3.084250000
13 2 0.863455358E-13 5.500710000 3.475690000 1.894580000
14 1 0.863455358E-13 4.305160000 3.663690000 4.373270000
15 4 0.863455358E-13 4.891690000 1.789930000 5.975440000
16 3 0.863455358E-13 5.388500000 3.060710000 5.142620000
17 3 0.863455358E-13 5.709330000 1.320000000 6.723350000
18 3 0.863455358E-13 3.766570000 1.413750000 5.785210000
19 2 0.863455358E-13 3.859620000 2.802480000 3.723820000
20 2 0.863455358E-13 3.303550000 3.975170000 4.811250000
21 1 0.863455358E-13 5.224790000 5.919230000 4.377750000
22 4 0.863455358E-13 4.644030000 7.696520000 6.100900000
23 3 0.863455358E-13 4.146850000 6.645990000 4.999010000
24 3 0.863455358E-13 3.883440000 7.981690000 7.010630000
25 3 0.863455358E-13 5.786660000 8.025100000 5.996670000
26 2 0.863455358E-13 5.906020000 6.611630000 3.756700000
27 2 0.863455358E-13 6.077870000 5.531160000 4.915880000
28 1 0.863455358E-13 3.552720000 5.288480000 2.602930000
29 1 0.863455358E-13 4.757460000 4.786420000 3.446050000
30 1 0.863455358E-13 10.623310000 10.011360000 7.901960000
31 4 0.863455358E-13 12.340670000 9.278570000 9.658210000
32 3 0.863455358E-13 11.173160000 8.908900000 8.591070000
33 3 0.863455358E-13 12.634410000 8.404450000 10.434380000
34 3 0.863455358E-13 12.808850000 10.398130000 9.459970000
35 2 0.863455358E-13 11.336750000 10.607430000 7.235710000
36 2 0.863455358E-13 10.314820000 10.962610000 8.407430000
37 1 0.863455358E-13 8.366600000 8.930150000 7.823850000
38 4 0.863455358E-13 6.680390000 9.584210000 9.655230000
39 3 0.863455358E-13 7.796220000 10.005630000 8.544820000
40 3 0.863455358E-13 6.439700000 10.424020000 10.460020000
41 3 0.863455358E-13 6.239040000 8.465520000 9.442190000
42 2 0.863455358E-13 7.687150000 8.335850000 7.127770000
43 2 0.863455358E-13 8.728770000 7.913540000 8.234250000
44 1 0.863455358E-13 10.045160000 8.333570000 6.100600000
45 4 0.863455358E-13 9.373710000 6.690820000 4.302840000
46 3 0.863455358E-13 8.940460000 7.828420000 5.375480000
47 3 0.863455358E-13 8.526330000 6.420240000 3.522270000
48 3 0.863455358E-13 10.474540000 6.234360000 4.499290000
49 2 0.863455358E-13 10.719930000 7.694230000 6.776840000
50 2 0.863455358E-13 10.913160000 8.873910000 5.574960000
51 1 0.863455358E-13 8.940970000 10.671300000 6.139780000
52 4 0.863455358E-13 9.619090000 12.332990000 4.329510000
53 3 0.863455358E-13 10.055950000 11.263880000 5.506630000
54 3 0.863455358E-13 10.434090000 12.566040000 3.507610000
55 3 0.863455358E-13 8.506740000 12.768990000 4.512780000
56 2 0.863455358E-13 8.359930000 11.424490000 6.758000000
57 2 0.863455358E-13 8.018410000 10.320200000 5.568000000
58 1 0.863455358E-13 9.486900000 9.503450000 6.990810000
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