My data file, Re: The code exactly I am runniErrors, Input file and data file:Re: Errors to use compute property/atom and dump commands to calculate mu, mux, ....

Dear all

This is input file and data file and the errors that I have for a system including 100 Water molecules that I am running. Hopefully, my question is clear.

When I use

pair_style dipole/cut 9 10.0000

I see the following:

ERROR: KSpace style is incompatible with Pair style

and when I use

pair_style lj/charmm/coul/long/opt 9 10.00000

I see the following error:

ERROR: Dumping an atom property that isn’t allocated

Would you please help me?

Thanks,

Data file:

300 atoms
200 bonds
100 angles
0 dihedrals
0 impropers

2 atom types
1 bond types
1 angle types
0 dihedral types
0 improper types

-5 25 xlo xhi
-5 25 ylo yhi
-5 25 zlo zhi

Masses

1 15.9994
2 1.0080

Pair Coeffs

1 0.09570000 3.03315369
2 0 2.84642134

Bond Coeffs

1 350 0.98

Angle Coeffs

1 50 104.51

Atoms

1 1 1 -0.82 5.690000 12.750000 11.650000
2 1 2 0.41 4.760000 12.680000 11.280001
3 1 2 0.41 5.800000 13.639999 12.090000
4 2 1 -0.82 15.549999 15.110001 7.030000
5 2 2 0.41 14.980000 14.950000 7.840000
6 2 2 0.41 14.960001 15.210000 6.230000
7 3 1 -0.82 17.430000 6.180000 8.560000
8 3 2 0.41 17.760000 7.120000 8.560000
9 3 2 0.41 17.940001 5.640000 9.220000
10 4 1 -0.82 11.350000 7.030000 7.170000
11 4 2 0.41 11.920000 7.810000 6.920000
12 4 2 0.41 10.750000 7.290000 7.930000
13 5 1 -0.82 17.549999 6.070000 2.310000
14 5 2 0.41 17.430000 5.940000 1.320000
15 5 2 0.41 17.250000 5.260000 2.800000
16 6 1 -0.82 7.680000 11.440001 10.230000
17 6 2 0.41 6.900000 11.610001 10.830000
18 6 2 0.41 8.020000 12.309999 9.870000
19 7 1 -0.82 8.500000 7.980000 18.230000
20 7 2 0.41 8.460000 8.740000 18.880001
21 7 2 0.41 8.719999 8.340000 17.320000
22 8 1 -0.82 6.850000 10.120000 6.650000
23 8 2 0.41 7.540000 9.960000 7.350000
24 8 2 0.41 6.120000 10.690001 7.030000
25 9 1 -0.82 6.860000 11.610001 18.029999
26 9 2 0.41 7.460000 12.400000 18.170000
27 9 2 0.41 6.000000 11.920000 17.619999
28 10 1 -0.82 3.350000 14.349999 10.610000
29 10 2 0.41 2.570000 14.040001 10.080000
30 10 2 0.41 3.930000 14.930000 10.039999
31 11 1 -0.82 14.600000 15.050000 13.389999
32 11 2 0.41 14.840000 15.990000 13.650000
33 11 2 0.41 14.440001 14.510000 14.210000
34 12 1 -0.82 4.380000 3.920000 14.990000
35 12 2 0.41 5.200000 3.360000 15.080000
36 12 2 0.41 3.570000 3.340000 15.030001
37 13 1 -0.82 16.030001 4.470000 7.370000
38 13 2 0.41 15.290001 4.930000 6.870000
39 13 2 0.41 16.540001 5.150000 7.900000
40 14 1 -0.82 2.310000 17.130001 4.830000
41 14 2 0.41 2.650000 17.900000 5.370000
42 14 2 0.41 2.750000 17.130001 3.930000
43 15 1 -0.82 11.270000 13.410000 16.900002
44 15 2 0.41 11.740000 13.410000 17.780001
45 15 2 0.41 10.790000 12.539999 16.790001
46 16 1 -0.82 2.300000 14.340000 5.380000
47 16 2 0.41 2.040000 15.299999 5.380000
48 16 2 0.41 1.590000 13.800000 5.830000
49 17 1 -0.82 2.400000 10.910000 8.860000
50 17 2 0.41 2.540000 10.070000 9.380000
51 17 2 0.41 1.850000 11.549999 9.410000
52 18 1 -0.82 6.200000 17.860001 14.390000
53 18 2 0.41 5.280000 17.690001 14.740000
54 18 2 0.41 6.480000 18.780001 14.650001
55 19 1 -0.82 6.060000 9.639999 1.230000
56 19 2 0.41 6.130000 10.480000 0.690000
57 19 2 0.41 6.520000 9.770000 2.110000
58 20 1 -0.82 15.940000 1.140000 14.800000
59 20 2 0.41 15.760000 1.810000 14.080000
60 20 2 0.41 15.910000 1.600000 15.690001
61 21 1 -0.82 1.220000 6.430000 5.630000
62 21 2 0.41 0.770000 5.550000 5.800000
63 21 2 0.41 1.210000 6.970000 6.470000
64 22 1 -0.82 18.420000 17.670000 3.590000
65 22 2 0.41 18.960001 17.380001 4.390000
66 22 2 0.41 18.719999 18.570000 3.300000
67 23 1 -0.82 16.889999 9.220000 6.120000
68 23 2 0.41 17.840000 8.930000 6.200000
69 23 2 0.41 16.809999 9.870000 5.370000
70 24 1 -0.82 16.410000 11.080000 4.320000
71 24 2 0.41 17.270000 11.100000 3.800000
72 24 2 0.41 16.549999 11.549999 5.200000
73 25 1 -0.82 1.130000 7.370000 15.970000
74 25 2 0.41 2.010000 7.240000 16.420000
75 25 2 0.41 1.000000 8.340000 15.750000
76 26 1 -0.82 6.130000 13.650000 7.260000
77 26 2 0.41 5.640000 12.780000 7.350000
78 26 2 0.41 5.900000 14.080000 6.390000
79 27 1 -0.82 12.930000 12.280001 14.230000
80 27 2 0.41 13.300000 11.549999 13.650000
81 27 2 0.41 13.450001 12.330000 15.080000
82 28 1 -0.82 8.090000 0.040000 5.020000
83 28 2 0.41 8.490000 0.950000 4.930000
84 28 2 0.41 7.090000 0.120000 5.080000
85 29 1 -0.82 1.970000 9.760000 12.640000
86 29 2 0.41 2.860000 9.309999 12.500000
87 29 2 0.41 1.240000 9.110001 12.450000
88 30 1 -0.82 15.250000 9.990000 1.900000
89 30 2 0.41 14.620000 9.230000 2.030000
90 30 2 0.41 15.730000 10.170000 2.760000
91 31 1 -0.82 11.870001 17.920000 16.160000
92 31 2 0.41 12.110000 18.520000 15.400000
93 31 2 0.41 11.940001 16.970001 15.860000
94 32 1 -0.82 14.660000 14.170000 9.530000
95 32 2 0.41 14.070000 14.230000 10.330000
96 32 2 0.41 14.510000 13.290000 9.070000
97 33 1 -0.82 16.670000 17.139999 5.720000
98 33 2 0.41 16.260000 16.910000 4.840000
99 33 2 0.41 16.490000 16.400000 6.370000
100 34 1 -0.82 5.980000 7.290000 2.700000
101 34 2 0.41 6.220000 7.980000 2.020000
102 34 2 0.41 5.200000 7.620000 3.240000
103 35 1 -0.82 12.810000 3.450000 9.440001
104 35 2 0.41 11.950001 2.950000 9.309999
105 35 2 0.41 13.430000 2.910000 10.000000
106 36 1 -0.82 15.760000 16.619999 3.070000
107 36 2 0.41 16.650000 17.080000 3.100000
108 36 2 0.41 15.549999 16.380001 2.120000
109 37 1 -0.82 8.070000 6.050000 14.650001
110 37 2 0.41 7.600000 6.020000 15.540000
111 37 2 0.41 7.560000 5.500000 13.990001
112 38 1 -0.82 13.940001 4.690000 16.740000
113 38 2 0.41 13.740000 5.120000 17.619999
114 38 2 0.41 14.720000 4.070000 16.830000
115 39 1 -0.82 9.730000 8.900000 15.720000
116 39 2 0.41 10.190001 8.059999 15.430000
117 39 2 0.41 9.170000 9.240000 14.969999
118 40 1 -0.82 9.910000 4.100000 12.420000
119 40 2 0.41 9.139999 4.440000 12.960000
120 40 2 0.41 9.570000 3.590000 11.630000
121 41 1 -0.82 10.410000 7.010000 4.290000
122 41 2 0.41 10.670000 6.970000 5.250000
123 41 2 0.41 9.559999 6.500000 4.150000
124 42 1 -0.82 1.300000 18.209999 15.710000
125 42 2 0.41 1.200000 18.059999 16.699999
126 42 2 0.41 0.440000 18.570000 15.349999
127 43 1 -0.82 8.650000 3.480000 1.950000
128 43 2 0.41 9.240000 4.110000 1.460000
129 43 2 0.41 8.840000 2.540000 1.660000
130 44 1 -0.82 17.190001 5.850000 18.309999
131 44 2 0.41 16.930000 6.740000 17.949999
132 44 2 0.41 17.170000 5.170000 17.580000
133 45 1 -0.82 13.620000 11.440001 5.450000
134 45 2 0.41 14.450001 11.150000 4.970000
135 45 2 0.41 13.129999 12.110000 4.890000
136 46 1 -0.82 5.500000 1.960000 8.850000
137 46 2 0.41 5.450000 1.910000 9.850000
138 46 2 0.41 5.520000 2.920000 8.560000
139 47 1 -0.82 10.080000 14.559999 4.770000
140 47 2 0.41 9.620000 15.280000 4.250000
141 47 2 0.41 10.039999 14.759999 5.750000
142 48 1 -0.82 3.510000 18.010000 8.530000
143 48 2 0.41 4.010000 17.150000 8.590000
144 48 2 0.41 4.160000 18.780001 8.500000
145 49 1 -0.82 17.949999 10.660000 8.730000
146 49 2 0.41 17.330000 10.510000 7.970000
147 49 2 0.41 17.430000 10.770000 9.580000
148 50 1 -0.82 12.270000 15.500000 15.060000
149 50 2 0.41 12.330000 14.730000 15.700001
150 50 2 0.41 11.750000 15.240001 14.260000
151 51 1 -0.82 14.580000 7.350000 7.280000
152 51 2 0.41 14.530000 6.700000 8.030000
153 51 2 0.41 15.380000 7.940001 7.410000
154 52 1 -0.82 4.610000 12.660000 17.270000
155 52 2 0.41 4.110000 12.670000 16.410000
156 52 2 0.41 3.980000 12.480000 18.029999
157 53 1 -0.82 11.110000 17.760000 2.370000
158 53 2 0.41 10.510000 17.139999 2.870000
159 53 2 0.41 11.420000 17.320000 1.520000
160 54 1 -0.82 16.320000 13.770000 0.810000
161 54 2 0.41 16.000000 14.709999 0.710000
162 54 2 0.41 15.559999 13.140000 0.690000
163 55 1 -0.82 4.640000 17.430000 3.230000
164 55 2 0.41 4.970000 17.820000 4.090000
165 55 2 0.41 5.400000 17.359999 2.580000
166 56 1 -0.82 14.000000 1.070000 4.260000
167 56 2 0.41 13.760000 0.700000 3.360000
168 56 2 0.41 14.990000 1.230000 4.300000
169 57 1 -0.82 2.490000 17.850000 12.410001
170 57 2 0.41 3.060000 17.200001 12.910000
171 57 2 0.41 2.330000 17.520000 11.480000
172 58 1 -0.82 9.400000 16.980000 9.040000
173 58 2 0.41 10.200000 16.410000 9.250000
174 58 2 0.41 8.910000 16.580000 8.270000
175 59 1 -0.82 3.820000 7.000000 4.800000
176 59 2 0.41 4.270000 6.100000 4.770000
177 59 2 0.41 2.880000 6.890000 5.130000
178 60 1 -0.82 15.470000 2.220000 17.289999
179 60 2 0.41 15.420000 2.590000 18.209999
180 60 2 0.41 14.750000 1.530000 17.170000
181 61 1 -0.82 6.140000 1.220000 1.170000
182 61 2 0.41 7.120000 1.000000 1.240000
183 61 2 0.41 5.830000 1.050000 0.240000
184 62 1 -0.82 7.810000 2.640000 17.490000
185 62 2 0.41 8.480000 2.030000 17.920000
186 62 2 0.41 7.080000 2.830000 18.139999
187 63 1 -0.82 8.880000 15.140000 11.950001
188 63 2 0.41 8.650000 14.889999 11.009999
189 63 2 0.41 9.490000 14.450001 12.340000
190 64 1 -0.82 13.509999 5.900000 14.330000
191 64 2 0.41 13.789999 5.470000 15.180000
192 64 2 0.41 13.760000 6.860000 14.340000
193 65 1 -0.82 8.030000 14.020000 9.240000
194 65 2 0.41 8.930000 14.160000 8.820001
195 65 2 0.41 7.320000 14.040001 8.530000
196 66 1 -0.82 9.220000 5.030000 8.990000
197 66 2 0.41 8.970000 4.940000 8.030000
198 66 2 0.41 9.700001 4.210000 9.300000
199 67 1 -0.82 5.390000 0.640000 5.120000
200 67 2 0.41 4.580000 0.650000 5.700000
201 67 2 0.41 5.420000 1.470000 4.570000
202 68 1 -0.82 14.340000 11.879999 0.410000
203 68 2 0.41 14.660000 11.120000 0.980000
204 68 2 0.41 13.420000 12.150001 0.710000
205 69 1 -0.82 9.350000 2.360000 4.800000
206 69 2 0.41 8.870000 2.770000 4.020000
207 69 2 0.41 10.340000 2.340000 4.610000
208 70 1 -0.82 10.760000 6.830000 14.639999
209 70 2 0.41 9.960000 6.220000 14.670000
210 70 2 0.41 11.570000 6.300000 14.400001
211 71 1 -0.82 12.270000 15.700001 7.930000
212 71 2 0.41 12.480000 16.440001 7.280000
213 71 2 0.41 12.950000 15.700001 8.660000
214 72 1 -0.82 4.590000 11.520000 7.410000
215 72 2 0.41 3.880000 11.250000 8.059999
216 72 2 0.41 4.330000 11.240000 6.480000
217 73 1 -0.82 12.710000 17.970001 5.910000
218 73 2 0.41 13.150001 18.609999 5.270000
219 73 2 0.41 12.209999 18.490000 6.610000
220 74 1 -0.82 10.320000 5.490000 0.160000
221 74 2 0.41 9.910000 6.310000 -0.230000
222 74 2 0.41 10.959999 5.750000 0.890000
223 75 1 -0.82 5.610000 2.220000 11.469999
224 75 2 0.41 5.990000 1.380000 11.840000
225 75 2 0.41 4.730000 2.410000 11.910000
226 76 1 -0.82 8.660000 4.540000 6.420000
227 76 2 0.41 8.340000 5.260000 5.800000
228 76 2 0.41 8.900000 3.730000 5.890000
229 77 1 -0.82 10.170000 0.390000 7.530000
230 77 2 0.41 9.450000 0.440000 6.840000
231 77 2 0.41 9.929999 -0.300000 8.220000
232 78 1 -0.82 14.290000 11.730000 8.670000
233 78 2 0.41 13.740000 10.889999 8.600000
234 78 2 0.41 14.550000 12.020000 7.750000
235 79 1 -0.82 14.660000 5.900000 9.920000
236 79 2 0.41 14.360000 4.950000 9.990000
237 79 2 0.41 15.390000 6.060000 10.580000
238 80 1 -0.82 18.570000 8.330000 3.770000
239 80 2 0.41 18.990000 7.690000 4.410000
240 80 2 0.41 18.190001 7.820000 2.990000
241 81 1 -0.82 4.880000 13.850000 1.740000
242 81 2 0.41 4.010000 13.700000 2.210000
243 81 2 0.41 4.710000 14.110001 0.790000
244 82 1 -0.82 16.639999 12.799999 6.570000
245 82 2 0.41 17.630001 12.880000 6.710000
246 82 2 0.41 16.189999 13.639999 6.880000
247 83 1 -0.82 13.900000 5.750000 0.780000
248 83 2 0.41 13.360000 5.540000 1.590000
249 83 2 0.41 14.809999 5.340000 0.870000
250 84 1 -0.82 5.270000 2.560000 3.280000
251 84 2 0.41 5.540000 1.970000 2.530000
252 84 2 0.41 5.270000 3.510000 2.970000
253 85 1 -0.82 17.539999 12.230000 15.880001
254 85 2 0.41 18.450001 11.840000 15.750000
255 85 2 0.41 17.619999 13.190001 16.119999
256 86 1 -0.82 10.640000 13.470000 13.400001
257 86 2 0.41 9.840000 13.240000 13.950000
258 86 2 0.41 11.469999 13.210000 13.890000
259 87 1 -0.82 15.920000 16.289999 16.250000
260 87 2 0.41 16.189999 16.629999 15.349999
261 87 2 0.41 16.709999 15.910000 16.709999
262 88 1 -0.82 11.110000 11.950001 11.000000
263 88 2 0.41 10.710000 12.389999 11.809999
264 88 2 0.41 10.700001 12.320000 10.170000
265 89 1 -0.82 16.380001 10.990000 10.790000
266 89 2 0.41 16.430000 11.799999 11.380000
267 89 2 0.41 15.520000 11.009999 10.280000
268 90 1 -0.82 9.150001 0.890000 14.020000
269 90 2 0.41 9.400000 0.690000 13.070001
270 90 2 0.41 9.870000 1.450000 14.440001
271 91 1 -0.82 9.800000 11.160001 17.190001
272 91 2 0.41 8.809999 11.219999 17.289999
273 91 2 0.41 10.030001 10.360001 16.629999
274 92 1 -0.82 7.050000 10.500000 3.680000
275 92 2 0.41 6.910000 10.570001 4.670000
276 92 2 0.41 7.890000 9.990000 3.500000
277 93 1 -0.82 4.100000 8.130000 12.510000
278 93 2 0.41 4.960000 8.250000 13.010000
279 93 2 0.41 3.680000 7.260000 12.780000
280 94 1 -0.82 12.740001 3.860000 12.620000
281 94 2 0.41 12.950000 4.600000 13.260000
282 94 2 0.41 11.849999 4.030000 12.190000
283 95 1 -0.82 0.640000 15.640000 13.309999
284 95 2 0.41 0.180000 16.460001 12.970000
285 95 2 0.41 1.620000 15.830000 13.400001
286 96 1 -0.82 5.660000 5.370000 8.650000
287 96 2 0.41 5.780000 6.030000 7.910000
288 96 2 0.41 6.120000 5.710000 9.480000
289 97 1 -0.82 12.520000 13.480000 3.880000
290 97 2 0.41 13.020000 14.250000 4.280000
291 97 2 0.41 11.570000 13.500000 4.200000
292 98 1 -0.82 12.719999 14.450001 11.420000
293 98 2 0.41 13.190001 14.580000 12.290000
294 98 2 0.41 12.059999 13.710001 11.510000
295 99 1 -0.82 15.820000 6.390000 4.720000
296 99 2 0.41 15.510000 7.000000 5.450000
297 99 2 0.41 16.320000 6.910000 4.030000
298 100 1 -0.82 3.540000 15.100000 13.290000
299 100 2 0.41 3.330000 14.660000 12.420000
300 100 2 0.41 4.510000 15.360001 13.320000

Bonds

1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
5 1 7 8
6 1 7 9
7 1 10 11
8 1 10 12
9 1 13 14
10 1 13 15
11 1 16 17
12 1 16 18
13 1 19 20
14 1 19 21
15 1 22 23
16 1 22 24
17 1 25 26
18 1 25 27
19 1 28 29
20 1 28 30
21 1 31 32
22 1 31 33
23 1 34 35
24 1 34 36
25 1 37 38
26 1 37 39
27 1 40 41
28 1 40 42
29 1 43 44
30 1 43 45
31 1 46 47
32 1 46 48
33 1 49 50
34 1 49 51
35 1 52 53
36 1 52 54
37 1 55 56
38 1 55 57
39 1 58 59
40 1 58 60
41 1 61 62
42 1 61 63
43 1 64 65
44 1 64 66
45 1 67 68
46 1 67 69
47 1 70 71
48 1 70 72
49 1 73 74
50 1 73 75
51 1 76 77
52 1 76 78
53 1 79 80
54 1 79 81
55 1 82 83
56 1 82 84
57 1 85 86
58 1 85 87
59 1 88 89
60 1 88 90
61 1 91 92
62 1 91 93
63 1 94 95
64 1 94 96
65 1 97 98
66 1 97 99
67 1 100 101
68 1 100 102
69 1 103 104
70 1 103 105
71 1 106 107
72 1 106 108
73 1 109 110
74 1 109 111
75 1 112 113
76 1 112 114
77 1 115 116
78 1 115 117
79 1 118 119
80 1 118 120
81 1 121 122
82 1 121 123
83 1 124 125
84 1 124 126
85 1 127 128
86 1 127 129
87 1 130 131
88 1 130 132
89 1 133 134
90 1 133 135
91 1 136 137
92 1 136 138
93 1 139 140
94 1 139 141
95 1 142 143
96 1 142 144
97 1 145 146
98 1 145 147
99 1 148 149
100 1 148 150
101 1 151 152
102 1 151 153
103 1 154 155
104 1 154 156
105 1 157 158
106 1 157 159
107 1 160 161
108 1 160 162
109 1 163 164
110 1 163 165
111 1 166 167
112 1 166 168
113 1 169 170
114 1 169 171
115 1 172 173
116 1 172 174
117 1 175 176
118 1 175 177
119 1 178 179
120 1 178 180
121 1 181 182
122 1 181 183
123 1 184 185
124 1 184 186
125 1 187 188
126 1 187 189
127 1 190 191
128 1 190 192
129 1 193 194
130 1 193 195
131 1 196 197
132 1 196 198
133 1 199 200
134 1 199 201
135 1 202 203
136 1 202 204
137 1 205 206
138 1 205 207
139 1 208 209
140 1 208 210
141 1 211 212
142 1 211 213
143 1 214 215
144 1 214 216
145 1 217 218
146 1 217 219
147 1 220 221
148 1 220 222
149 1 223 224
150 1 223 225
151 1 226 227
152 1 226 228
153 1 229 230
154 1 229 231
155 1 232 233
156 1 232 234
157 1 235 236
158 1 235 237
159 1 238 239
160 1 238 240
161 1 241 242
162 1 241 243
163 1 244 245
164 1 244 246
165 1 247 248
166 1 247 249
167 1 250 251
168 1 250 252
169 1 253 254
170 1 253 255
171 1 256 257
172 1 256 258
173 1 259 260
174 1 259 261
175 1 262 263
176 1 262 264
177 1 265 266
178 1 265 267
179 1 268 269
180 1 268 270
181 1 271 272
182 1 271 273
183 1 274 275
184 1 274 276
185 1 277 278
186 1 277 279
187 1 280 281
188 1 280 282
189 1 283 284
190 1 283 285
191 1 286 287
192 1 286 288
193 1 289 290
194 1 289 291
195 1 292 293
196 1 292 294
197 1 295 296
198 1 295 297
199 1 298 299
200 1 298 300

Angles

1 1 2 1 3
2 1 5 4 6
3 1 8 7 9
4 1 11 10 12
5 1 14 13 15
6 1 17 16 18
7 1 20 19 21
8 1 23 22 24
9 1 26 25 27
10 1 29 28 30
11 1 32 31 33
12 1 35 34 36
13 1 38 37 39
14 1 41 40 42
15 1 44 43 45
16 1 47 46 48
17 1 50 49 51
18 1 53 52 54
19 1 56 55 57
20 1 59 58 60
21 1 62 61 63
22 1 65 64 66
23 1 68 67 69
24 1 71 70 72
25 1 74 73 75
26 1 77 76 78
27 1 80 79 81
28 1 83 82 84
29 1 86 85 87
30 1 89 88 90
31 1 92 91 93
32 1 95 94 96
33 1 98 97 99
34 1 101 100 102
35 1 104 103 105
36 1 107 106 108
37 1 110 109 111
38 1 113 112 114
39 1 116 115 117
40 1 119 118 120
41 1 122 121 123
42 1 125 124 126
43 1 128 127 129
44 1 131 130 132
45 1 134 133 135
46 1 137 136 138
47 1 140 139 141
48 1 143 142 144
49 1 146 145 147
50 1 149 148 150
51 1 152 151 153
52 1 155 154 156
53 1 158 157 159
54 1 161 160 162
55 1 164 163 165
56 1 167 166 168
57 1 170 169 171
58 1 173 172 174
59 1 176 175 177
60 1 179 178 180
61 1 182 181 183
62 1 185 184 186
63 1 188 187 189
64 1 191 190 192
65 1 194 193 195
66 1 197 196 198
67 1 200 199 201
68 1 203 202 204
69 1 206 205 207
70 1 209 208 210
71 1 212 211 213
72 1 215 214 216
73 1 218 217 219
74 1 221 220 222
75 1 224 223 225
76 1 227 226 228
77 1 230 229 231
78 1 233 232 234
79 1 236 235 237
80 1 239 238 240
81 1 242 241 243
82 1 245 244 246
83 1 248 247 249
84 1 251 250 252
85 1 254 253 255
86 1 257 256 258
87 1 260 259 261
88 1 263 262 264
89 1 266 265 267
90 1 269 268 270
91 1 272 271 273
92 1 275 274 276
93 1 278 277 279
94 1 281 280 282
95 1 284 283 285
96 1 287 286 288
97 1 290 289 291
98 1 293 292 294
99 1 296 295 297
100 1 299 298 300

Input file

units real

################## Styles ######################

atom_style full
bond_style harmonic
angle_style harmonic
pair_style dipole/cut 9 10.0000 #lj/charmm/coul/long/opt 9 10.00000
dihedral_style none
kspace_style pppm 1e-4

Dear all

This is input file and data file and the errors that I have for a system
including 100 Water molecules that I am running. Hopefully, my question is
clear.

...and i already answered it multiple times.
the last time in detail two e-mails ago.

the error messages are well deserved
and for well documented reasons.

axel