I am simulating an organic crystal to determine it’s phase transition my using reaxFF. However I can determine which part of my data file cause error. I attached the file below.
42 atoms
4 atom types
0 6.3877 xlo xhi
0 7.9017 ylo yhi
-7.2021 7.2021 zlo zhi
Masses
1 12.0000
2 1.0080
3 15.9990
4 14.0000
Atoms
1 1 2.629 6.592 -1.534
2 1 2.576 8.054 -1.077
3 1 2.473 7.898 -0.106
4 1 2.418 6.288 0.450
5 1 2.503 4.839 -0.091
6 1 2.602 4.979 -1.040
7 1 2.059 5.831 3.584
8 1 4.297 7.033 4.598
9 1 0.584 7.438 4.782
10 1 4.339 8.273 3.028
11 1 0.505 8.664 3.212
12 1 2.787 9.795 4.241
13 2 2.190 7.330 2.390
14 2 -2.340 6.220 -1.890
15 2 -2.400 7.960 -1.750
16 2 2.560 9.190 -1.400
17 2 2.470 3.730 0.200
18 2 2.630 4.040 -1.390
19 2 0.690 5.320 3.480
20 2 3.220 5.050 3.340
21 2 5.540 6.250 4.510
22 2 4.380 7.270 5.190
23 2 -0.840 6.890 4.690
24 2 0.720 7.670 5.470
25 2 4.480 9.310 2.590
26 2 5.450 7.490 2.830
27 2 0.690 9.610 2.780
28 2 -0.840 8.010 3.140
29 2 2.900 10.870 3.850
30 2 2.790 10.020 4.860
31 3 2.775 5.438 -2.950
32 3 2.812 8.190 -2.975
33 3 2.575 10.828 -0.198
34 3 2.269 9.473 1.175
35 3 2.311 6.037 1.336
36 3 -2.302 7.318 -2.208
37 4 2.752 6.767 -2.544
38 4 2.440 9.482 0.311
39 4 2.238 7.463 2.924
40 4 4.515 8.628 3.987
41 4 0.720 9.031 4.165
42 4 2.253 6.220 4.539
units real
atom_style atomic
read_data data.paa
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
timestep 0.001
run 400
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You must have one blank line after “Atoms”…
Farrokh
As well as a blank line at the top of the file.
–AEI