Merge pull request #3996 from lafourcadep/snann_slcsa
Compute sna/atom on fixed number of neighbors and compute slcsa/atom (Supervised Learning Crystal Structure Analysis tool)
This commit is contained in:
Axel Kohlmeyer
1
examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs
Symbolic link
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examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs
Symbolic link
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../../../potentials/Zr_mm.eam.fs
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879
examples/PACKAGES/sna_nnn_slcsa/data.zr_cell
Normal file
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examples/PACKAGES/sna_nnn_slcsa/data.zr_cell
Normal file
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# Hcp Zr with box vectors H1=[2-1-10], H2=[-12-10], H3=[0001].
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864 atoms
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1 atom types
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0.000000000000 19.374000000000 xlo xhi
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0.000000000000 33.556752345839 ylo yhi
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0.000000000000 30.846000000000 zlo zhi
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Masses
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1 91.22400000 # Zr
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Atoms # atomic
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1 1 0.000000000000 1.864264019213 2.570500000000
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2 1 0.000000000000 0.000000000000 0.000000000000
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3 1 1.614500000000 4.660660048033 2.570500000000
|
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4 1 1.614500000000 2.796396028820 0.000000000000
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5 1 3.229000000000 1.864264019213 2.570500000000
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6 1 3.229000000000 0.000000000000 0.000000000000
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7 1 4.843500000000 4.660660048033 2.570500000000
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8 1 4.843500000000 2.796396028820 0.000000000000
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9 1 6.458000000000 1.864264019213 2.570500000000
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10 1 6.458000000000 0.000000000000 0.000000000000
|
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11 1 8.072500000000 4.660660048033 2.570500000000
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12 1 8.072500000000 2.796396028820 0.000000000000
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13 1 9.687000000000 1.864264019213 2.570500000000
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14 1 9.687000000000 0.000000000000 0.000000000000
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15 1 11.301500000000 4.660660048033 2.570500000000
|
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16 1 11.301500000000 2.796396028820 0.000000000000
|
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17 1 12.916000000000 1.864264019213 2.570500000000
|
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18 1 12.916000000000 0.000000000000 0.000000000000
|
||||
19 1 14.530500000000 4.660660048033 2.570500000000
|
||||
20 1 14.530500000000 2.796396028820 0.000000000000
|
||||
21 1 16.145000000000 1.864264019213 2.570500000000
|
||||
22 1 16.145000000000 0.000000000000 0.000000000000
|
||||
23 1 17.759500000000 4.660660048033 2.570500000000
|
||||
24 1 17.759500000000 2.796396028820 0.000000000000
|
||||
25 1 0.000000000000 7.457056076853 2.570500000000
|
||||
26 1 0.000000000000 5.592792057640 0.000000000000
|
||||
27 1 1.614500000000 10.253452105673 2.570500000000
|
||||
28 1 1.614500000000 8.389188086460 0.000000000000
|
||||
29 1 3.229000000000 7.457056076853 2.570500000000
|
||||
30 1 3.229000000000 5.592792057640 0.000000000000
|
||||
31 1 4.843500000000 10.253452105673 2.570500000000
|
||||
32 1 4.843500000000 8.389188086460 0.000000000000
|
||||
33 1 6.458000000000 7.457056076853 2.570500000000
|
||||
34 1 6.458000000000 5.592792057640 0.000000000000
|
||||
35 1 8.072500000000 10.253452105673 2.570500000000
|
||||
36 1 8.072500000000 8.389188086460 0.000000000000
|
||||
37 1 9.687000000000 7.457056076853 2.570500000000
|
||||
38 1 9.687000000000 5.592792057640 0.000000000000
|
||||
39 1 11.301500000000 10.253452105673 2.570500000000
|
||||
40 1 11.301500000000 8.389188086460 0.000000000000
|
||||
41 1 12.916000000000 7.457056076853 2.570500000000
|
||||
42 1 12.916000000000 5.592792057640 0.000000000000
|
||||
43 1 14.530500000000 10.253452105673 2.570500000000
|
||||
44 1 14.530500000000 8.389188086460 0.000000000000
|
||||
45 1 16.145000000000 7.457056076853 2.570500000000
|
||||
46 1 16.145000000000 5.592792057640 0.000000000000
|
||||
47 1 17.759500000000 10.253452105673 2.570500000000
|
||||
48 1 17.759500000000 8.389188086460 0.000000000000
|
||||
49 1 0.000000000000 13.049848134493 2.570500000000
|
||||
50 1 0.000000000000 11.185584115280 0.000000000000
|
||||
51 1 1.614500000000 15.846244163313 2.570500000000
|
||||
52 1 1.614500000000 13.981980144100 0.000000000000
|
||||
53 1 3.229000000000 13.049848134493 2.570500000000
|
||||
54 1 3.229000000000 11.185584115280 0.000000000000
|
||||
55 1 4.843500000000 15.846244163313 2.570500000000
|
||||
56 1 4.843500000000 13.981980144100 0.000000000000
|
||||
57 1 6.458000000000 13.049848134493 2.570500000000
|
||||
58 1 6.458000000000 11.185584115280 0.000000000000
|
||||
59 1 8.072500000000 15.846244163313 2.570500000000
|
||||
60 1 8.072500000000 13.981980144100 0.000000000000
|
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61 1 9.687000000000 13.049848134493 2.570500000000
|
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62 1 9.687000000000 11.185584115280 0.000000000000
|
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63 1 11.301500000000 15.846244163313 2.570500000000
|
||||
64 1 11.301500000000 13.981980144100 0.000000000000
|
||||
65 1 12.916000000000 13.049848134493 2.570500000000
|
||||
66 1 12.916000000000 11.185584115280 0.000000000000
|
||||
67 1 14.530500000000 15.846244163313 2.570500000000
|
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68 1 14.530500000000 13.981980144100 0.000000000000
|
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69 1 16.145000000000 13.049848134493 2.570500000000
|
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70 1 16.145000000000 11.185584115280 0.000000000000
|
||||
71 1 17.759500000000 15.846244163313 2.570500000000
|
||||
72 1 17.759500000000 13.981980144100 0.000000000000
|
||||
73 1 0.000000000000 18.642640192133 2.570500000000
|
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74 1 0.000000000000 16.778376172920 0.000000000000
|
||||
75 1 1.614500000000 21.439036220953 2.570500000000
|
||||
76 1 1.614500000000 19.574772201740 0.000000000000
|
||||
77 1 3.229000000000 18.642640192133 2.570500000000
|
||||
78 1 3.229000000000 16.778376172920 0.000000000000
|
||||
79 1 4.843500000000 21.439036220953 2.570500000000
|
||||
80 1 4.843500000000 19.574772201740 0.000000000000
|
||||
81 1 6.458000000000 18.642640192133 2.570500000000
|
||||
82 1 6.458000000000 16.778376172920 0.000000000000
|
||||
83 1 8.072500000000 21.439036220953 2.570500000000
|
||||
84 1 8.072500000000 19.574772201740 0.000000000000
|
||||
85 1 9.687000000000 18.642640192133 2.570500000000
|
||||
86 1 9.687000000000 16.778376172920 0.000000000000
|
||||
87 1 11.301500000000 21.439036220953 2.570500000000
|
||||
88 1 11.301500000000 19.574772201740 0.000000000000
|
||||
89 1 12.916000000000 18.642640192133 2.570500000000
|
||||
90 1 12.916000000000 16.778376172920 0.000000000000
|
||||
91 1 14.530500000000 21.439036220953 2.570500000000
|
||||
92 1 14.530500000000 19.574772201740 0.000000000000
|
||||
93 1 16.145000000000 18.642640192133 2.570500000000
|
||||
94 1 16.145000000000 16.778376172920 0.000000000000
|
||||
95 1 17.759500000000 21.439036220953 2.570500000000
|
||||
96 1 17.759500000000 19.574772201740 0.000000000000
|
||||
97 1 0.000000000000 24.235432249773 2.570500000000
|
||||
98 1 0.000000000000 22.371168230560 0.000000000000
|
||||
99 1 1.614500000000 27.031828278593 2.570500000000
|
||||
100 1 1.614500000000 25.167564259380 0.000000000000
|
||||
101 1 3.229000000000 24.235432249773 2.570500000000
|
||||
102 1 3.229000000000 22.371168230560 0.000000000000
|
||||
103 1 4.843500000000 27.031828278593 2.570500000000
|
||||
104 1 4.843500000000 25.167564259380 0.000000000000
|
||||
105 1 6.458000000000 24.235432249773 2.570500000000
|
||||
106 1 6.458000000000 22.371168230560 0.000000000000
|
||||
107 1 8.072500000000 27.031828278593 2.570500000000
|
||||
108 1 8.072500000000 25.167564259380 0.000000000000
|
||||
109 1 9.687000000000 24.235432249773 2.570500000000
|
||||
110 1 9.687000000000 22.371168230560 0.000000000000
|
||||
111 1 11.301500000000 27.031828278593 2.570500000000
|
||||
112 1 11.301500000000 25.167564259380 0.000000000000
|
||||
113 1 12.916000000000 24.235432249773 2.570500000000
|
||||
114 1 12.916000000000 22.371168230560 0.000000000000
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||||
115 1 14.530500000000 27.031828278593 2.570500000000
|
||||
116 1 14.530500000000 25.167564259380 0.000000000000
|
||||
117 1 16.145000000000 24.235432249773 2.570500000000
|
||||
118 1 16.145000000000 22.371168230560 0.000000000000
|
||||
119 1 17.759500000000 27.031828278593 2.570500000000
|
||||
120 1 17.759500000000 25.167564259380 0.000000000000
|
||||
121 1 0.000000000000 29.828224307413 2.570500000000
|
||||
122 1 0.000000000000 27.963960288200 0.000000000000
|
||||
123 1 1.614500000000 32.624620336233 2.570500000000
|
||||
124 1 1.614500000000 30.760356317019 0.000000000000
|
||||
125 1 3.229000000000 29.828224307413 2.570500000000
|
||||
126 1 3.229000000000 27.963960288200 0.000000000000
|
||||
127 1 4.843500000000 32.624620336233 2.570500000000
|
||||
128 1 4.843500000000 30.760356317019 0.000000000000
|
||||
129 1 6.458000000000 29.828224307413 2.570500000000
|
||||
130 1 6.458000000000 27.963960288200 0.000000000000
|
||||
131 1 8.072500000000 32.624620336233 2.570500000000
|
||||
132 1 8.072500000000 30.760356317019 0.000000000000
|
||||
133 1 9.687000000000 29.828224307413 2.570500000000
|
||||
134 1 9.687000000000 27.963960288200 0.000000000000
|
||||
135 1 11.301500000000 32.624620336233 2.570500000000
|
||||
136 1 11.301500000000 30.760356317019 0.000000000000
|
||||
137 1 12.916000000000 29.828224307413 2.570500000000
|
||||
138 1 12.916000000000 27.963960288200 0.000000000000
|
||||
139 1 14.530500000000 32.624620336233 2.570500000000
|
||||
140 1 14.530500000000 30.760356317019 0.000000000000
|
||||
141 1 16.145000000000 29.828224307413 2.570500000000
|
||||
142 1 16.145000000000 27.963960288200 0.000000000000
|
||||
143 1 17.759500000000 32.624620336233 2.570500000000
|
||||
144 1 17.759500000000 30.760356317019 0.000000000000
|
||||
145 1 0.000000000000 1.864264019213 7.711500000000
|
||||
146 1 0.000000000000 0.000000000000 5.141000000000
|
||||
147 1 1.614500000000 4.660660048033 7.711500000000
|
||||
148 1 1.614500000000 2.796396028820 5.141000000000
|
||||
149 1 3.229000000000 1.864264019213 7.711500000000
|
||||
150 1 3.229000000000 0.000000000000 5.141000000000
|
||||
151 1 4.843500000000 4.660660048033 7.711500000000
|
||||
152 1 4.843500000000 2.796396028820 5.141000000000
|
||||
153 1 6.458000000000 1.864264019213 7.711500000000
|
||||
154 1 6.458000000000 0.000000000000 5.141000000000
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||||
155 1 8.072500000000 4.660660048033 7.711500000000
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||||
156 1 8.072500000000 2.796396028820 5.141000000000
|
||||
157 1 9.687000000000 1.864264019213 7.711500000000
|
||||
158 1 9.687000000000 0.000000000000 5.141000000000
|
||||
159 1 11.301500000000 4.660660048033 7.711500000000
|
||||
160 1 11.301500000000 2.796396028820 5.141000000000
|
||||
161 1 12.916000000000 1.864264019213 7.711500000000
|
||||
162 1 12.916000000000 0.000000000000 5.141000000000
|
||||
163 1 14.530500000000 4.660660048033 7.711500000000
|
||||
164 1 14.530500000000 2.796396028820 5.141000000000
|
||||
165 1 16.145000000000 1.864264019213 7.711500000000
|
||||
166 1 16.145000000000 0.000000000000 5.141000000000
|
||||
167 1 17.759500000000 4.660660048033 7.711500000000
|
||||
168 1 17.759500000000 2.796396028820 5.141000000000
|
||||
169 1 0.000000000000 7.457056076853 7.711500000000
|
||||
170 1 0.000000000000 5.592792057640 5.141000000000
|
||||
171 1 1.614500000000 10.253452105673 7.711500000000
|
||||
172 1 1.614500000000 8.389188086460 5.141000000000
|
||||
173 1 3.229000000000 7.457056076853 7.711500000000
|
||||
174 1 3.229000000000 5.592792057640 5.141000000000
|
||||
175 1 4.843500000000 10.253452105673 7.711500000000
|
||||
176 1 4.843500000000 8.389188086460 5.141000000000
|
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177 1 6.458000000000 7.457056076853 7.711500000000
|
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178 1 6.458000000000 5.592792057640 5.141000000000
|
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179 1 8.072500000000 10.253452105673 7.711500000000
|
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180 1 8.072500000000 8.389188086460 5.141000000000
|
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181 1 9.687000000000 7.457056076853 7.711500000000
|
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182 1 9.687000000000 5.592792057640 5.141000000000
|
||||
183 1 11.301500000000 10.253452105673 7.711500000000
|
||||
184 1 11.301500000000 8.389188086460 5.141000000000
|
||||
185 1 12.916000000000 7.457056076853 7.711500000000
|
||||
186 1 12.916000000000 5.592792057640 5.141000000000
|
||||
187 1 14.530500000000 10.253452105673 7.711500000000
|
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188 1 14.530500000000 8.389188086460 5.141000000000
|
||||
189 1 16.145000000000 7.457056076853 7.711500000000
|
||||
190 1 16.145000000000 5.592792057640 5.141000000000
|
||||
191 1 17.759500000000 10.253452105673 7.711500000000
|
||||
192 1 17.759500000000 8.389188086460 5.141000000000
|
||||
193 1 0.000000000000 13.049848134493 7.711500000000
|
||||
194 1 0.000000000000 11.185584115280 5.141000000000
|
||||
195 1 1.614500000000 15.846244163313 7.711500000000
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||||
196 1 1.614500000000 13.981980144100 5.141000000000
|
||||
197 1 3.229000000000 13.049848134493 7.711500000000
|
||||
198 1 3.229000000000 11.185584115280 5.141000000000
|
||||
199 1 4.843500000000 15.846244163313 7.711500000000
|
||||
200 1 4.843500000000 13.981980144100 5.141000000000
|
||||
201 1 6.458000000000 13.049848134493 7.711500000000
|
||||
202 1 6.458000000000 11.185584115280 5.141000000000
|
||||
203 1 8.072500000000 15.846244163313 7.711500000000
|
||||
204 1 8.072500000000 13.981980144100 5.141000000000
|
||||
205 1 9.687000000000 13.049848134493 7.711500000000
|
||||
206 1 9.687000000000 11.185584115280 5.141000000000
|
||||
207 1 11.301500000000 15.846244163313 7.711500000000
|
||||
208 1 11.301500000000 13.981980144100 5.141000000000
|
||||
209 1 12.916000000000 13.049848134493 7.711500000000
|
||||
210 1 12.916000000000 11.185584115280 5.141000000000
|
||||
211 1 14.530500000000 15.846244163313 7.711500000000
|
||||
212 1 14.530500000000 13.981980144100 5.141000000000
|
||||
213 1 16.145000000000 13.049848134493 7.711500000000
|
||||
214 1 16.145000000000 11.185584115280 5.141000000000
|
||||
215 1 17.759500000000 15.846244163313 7.711500000000
|
||||
216 1 17.759500000000 13.981980144100 5.141000000000
|
||||
217 1 0.000000000000 18.642640192133 7.711500000000
|
||||
218 1 0.000000000000 16.778376172920 5.141000000000
|
||||
219 1 1.614500000000 21.439036220953 7.711500000000
|
||||
220 1 1.614500000000 19.574772201740 5.141000000000
|
||||
221 1 3.229000000000 18.642640192133 7.711500000000
|
||||
222 1 3.229000000000 16.778376172920 5.141000000000
|
||||
223 1 4.843500000000 21.439036220953 7.711500000000
|
||||
224 1 4.843500000000 19.574772201740 5.141000000000
|
||||
225 1 6.458000000000 18.642640192133 7.711500000000
|
||||
226 1 6.458000000000 16.778376172920 5.141000000000
|
||||
227 1 8.072500000000 21.439036220953 7.711500000000
|
||||
228 1 8.072500000000 19.574772201740 5.141000000000
|
||||
229 1 9.687000000000 18.642640192133 7.711500000000
|
||||
230 1 9.687000000000 16.778376172920 5.141000000000
|
||||
231 1 11.301500000000 21.439036220953 7.711500000000
|
||||
232 1 11.301500000000 19.574772201740 5.141000000000
|
||||
233 1 12.916000000000 18.642640192133 7.711500000000
|
||||
234 1 12.916000000000 16.778376172920 5.141000000000
|
||||
235 1 14.530500000000 21.439036220953 7.711500000000
|
||||
236 1 14.530500000000 19.574772201740 5.141000000000
|
||||
237 1 16.145000000000 18.642640192133 7.711500000000
|
||||
238 1 16.145000000000 16.778376172920 5.141000000000
|
||||
239 1 17.759500000000 21.439036220953 7.711500000000
|
||||
240 1 17.759500000000 19.574772201740 5.141000000000
|
||||
241 1 0.000000000000 24.235432249773 7.711500000000
|
||||
242 1 0.000000000000 22.371168230560 5.141000000000
|
||||
243 1 1.614500000000 27.031828278593 7.711500000000
|
||||
244 1 1.614500000000 25.167564259380 5.141000000000
|
||||
245 1 3.229000000000 24.235432249773 7.711500000000
|
||||
246 1 3.229000000000 22.371168230560 5.141000000000
|
||||
247 1 4.843500000000 27.031828278593 7.711500000000
|
||||
248 1 4.843500000000 25.167564259380 5.141000000000
|
||||
249 1 6.458000000000 24.235432249773 7.711500000000
|
||||
250 1 6.458000000000 22.371168230560 5.141000000000
|
||||
251 1 8.072500000000 27.031828278593 7.711500000000
|
||||
252 1 8.072500000000 25.167564259380 5.141000000000
|
||||
253 1 9.687000000000 24.235432249773 7.711500000000
|
||||
254 1 9.687000000000 22.371168230560 5.141000000000
|
||||
255 1 11.301500000000 27.031828278593 7.711500000000
|
||||
256 1 11.301500000000 25.167564259380 5.141000000000
|
||||
257 1 12.916000000000 24.235432249773 7.711500000000
|
||||
258 1 12.916000000000 22.371168230560 5.141000000000
|
||||
259 1 14.530500000000 27.031828278593 7.711500000000
|
||||
260 1 14.530500000000 25.167564259380 5.141000000000
|
||||
261 1 16.145000000000 24.235432249773 7.711500000000
|
||||
262 1 16.145000000000 22.371168230560 5.141000000000
|
||||
263 1 17.759500000000 27.031828278593 7.711500000000
|
||||
264 1 17.759500000000 25.167564259380 5.141000000000
|
||||
265 1 0.000000000000 29.828224307413 7.711500000000
|
||||
266 1 0.000000000000 27.963960288200 5.141000000000
|
||||
267 1 1.614500000000 32.624620336233 7.711500000000
|
||||
268 1 1.614500000000 30.760356317019 5.141000000000
|
||||
269 1 3.229000000000 29.828224307413 7.711500000000
|
||||
270 1 3.229000000000 27.963960288200 5.141000000000
|
||||
271 1 4.843500000000 32.624620336233 7.711500000000
|
||||
272 1 4.843500000000 30.760356317019 5.141000000000
|
||||
273 1 6.458000000000 29.828224307413 7.711500000000
|
||||
274 1 6.458000000000 27.963960288200 5.141000000000
|
||||
275 1 8.072500000000 32.624620336233 7.711500000000
|
||||
276 1 8.072500000000 30.760356317019 5.141000000000
|
||||
277 1 9.687000000000 29.828224307413 7.711500000000
|
||||
278 1 9.687000000000 27.963960288200 5.141000000000
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|
||||
861 1 16.145000000000 29.828224307413 28.275500000000
|
||||
862 1 16.145000000000 27.963960288200 25.705000000000
|
||||
863 1 17.759500000000 32.624620336233 28.275500000000
|
||||
864 1 17.759500000000 30.760356317019 25.705000000000
|
||||
55
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat
Normal file
55
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat
Normal file
@ -0,0 +1,55 @@
|
||||
0.65552758 -0.08218108 -0.23122826
|
||||
2.03065849 0.46494117 0.87297750
|
||||
-15.80180341 1.50484584 0.31669351
|
||||
0.06060238 -0.47589059 -0.41017499
|
||||
4.23928030 -2.27982958 4.87969884
|
||||
-1.09746642 -1.28258171 2.03459312
|
||||
5.48480653 -0.66345012 3.18471732
|
||||
-1.57479966 0.17478998 -0.17156696
|
||||
3.85779786 1.59890578 1.78936017
|
||||
-1.14469715 -2.15823271 2.14353632
|
||||
5.97160056 0.11573423 0.97653410
|
||||
4.44645807 -0.15365582 -0.08773622
|
||||
3.09452721 0.32439223 1.19779688
|
||||
-1.22585061 -0.32185613 0.03949731
|
||||
0.44816997 -1.11182687 0.26222208
|
||||
0.19532128 0.30397832 -0.57154050
|
||||
5.52432571 -0.76685448 0.32647935
|
||||
6.37957282 -0.96148815 1.53439397
|
||||
2.73798648 -0.69516327 1.73607004
|
||||
0.94755899 0.41154702 -0.14095753
|
||||
1.50733544 1.22254481 0.26284605
|
||||
0.98313431 -1.24195379 0.59009611
|
||||
-0.76518592 0.11605047 -0.00304658
|
||||
-0.68335076 0.48935564 -0.53834507
|
||||
1.86534260 -0.49032664 -0.06298849
|
||||
1.52931829 0.64853878 -0.56286214
|
||||
2.64217062 -1.37348638 0.22526281
|
||||
0.18023516 0.03439864 0.77624538
|
||||
2.02366558 0.35432524 0.76748492
|
||||
0.80982907 0.31806067 0.08774175
|
||||
1.57388194 -1.07822533 0.15886237
|
||||
0.41345498 0.38916338 -0.29917607
|
||||
-0.24819893 0.13763422 0.45471609
|
||||
-2.27933523 -0.01771636 -0.20567577
|
||||
1.52275665 0.35306670 0.21266257
|
||||
0.28547991 1.05230832 1.16641438
|
||||
0.97147437 -0.63973458 -0.37994470
|
||||
0.48124764 0.03483500 -0.01982056
|
||||
0.74502588 0.14367872 -0.24443596
|
||||
0.48813660 0.15632903 -0.88469078
|
||||
0.04886450 0.00882595 -0.47920447
|
||||
0.03103900 -0.15091487 -0.41193682
|
||||
-0.10106190 0.14911569 0.10727243
|
||||
-0.15552036 -0.49286545 -0.04644942
|
||||
0.27304084 0.35638954 1.13331445
|
||||
0.57788886 -0.50269555 0.09110942
|
||||
0.36780762 -0.08710371 -0.28478716
|
||||
1.01678932 -0.42099561 -0.07317253
|
||||
0.06561086 -0.27253002 -0.05366136
|
||||
0.22266923 0.19999531 -0.30017173
|
||||
-0.18666193 0.02576273 0.27752106
|
||||
-0.76718071 0.61299522 0.58296511
|
||||
0.60978530 0.04962900 -0.32796430
|
||||
-0.11572649 0.03034386 -0.83005753
|
||||
0.12675714 0.00004617 -0.37078106
|
||||
1
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat
Normal file
1
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat
Normal file
@ -0,0 +1 @@
|
||||
-6.32012657 5.62127377 1.19871662 -0.49986382
|
||||
@ -0,0 +1,4 @@
|
||||
-0.42810669 1.25467216 0.93144383
|
||||
0.09624929 -0.80420088 0.48996738
|
||||
-0.09865949 0.39991755 -0.69233982
|
||||
0.43051689 -0.85038883 -0.72907140
|
||||
@ -0,0 +1,20 @@
|
||||
5.0540
|
||||
-23.8329 4.6638 3.9805
|
||||
1.1377 0.1077 -0.0171
|
||||
0.1077 0.8846 -0.2577
|
||||
-0.0171 -0.2577 0.6783
|
||||
5.2340
|
||||
-21.2853 -6.1583 1.7948
|
||||
1.7124 0.0341 0.1966
|
||||
0.0341 0.6453 0.2880
|
||||
0.1966 0.2880 1.8991
|
||||
5.0360
|
||||
-23.1593 1.3059 -5.7549
|
||||
0.7496 -0.0806 -0.1101
|
||||
-0.0806 1.1178 0.1667
|
||||
-0.1101 0.1667 0.6711
|
||||
7.9940
|
||||
68.1971 0.1604 -0.0067
|
||||
0.9663 -0.1846 0.6622
|
||||
-0.1846 8.2371 0.9841
|
||||
0.6622 0.9841 5.9601
|
||||
@ -0,0 +1,55 @@
|
||||
137.71497059
|
||||
0.36342014
|
||||
-2.78949838
|
||||
1.75623090
|
||||
-4.86893969
|
||||
-2.31918628
|
||||
-3.01873942
|
||||
59.70217846
|
||||
-8.31239311
|
||||
-1.05113276
|
||||
-4.08948813
|
||||
11.70560234
|
||||
17.48710737
|
||||
42.43158755
|
||||
-6.27727395
|
||||
-1.46675636
|
||||
-3.40739849
|
||||
1.58674150
|
||||
13.02515977
|
||||
5.67885926
|
||||
6.45692906
|
||||
4.69273492
|
||||
21.59764216
|
||||
-7.68805780
|
||||
-4.37357550
|
||||
-5.79764719
|
||||
0.53149261
|
||||
-0.00723980
|
||||
-2.47811316
|
||||
-0.34939237
|
||||
-4.59425510
|
||||
-4.44056296
|
||||
107.64051985
|
||||
-9.32851480
|
||||
-6.62214151
|
||||
-5.69590145
|
||||
22.80361437
|
||||
9.47641390
|
||||
2.25214024
|
||||
-0.19403065
|
||||
3.05386205
|
||||
12.91756406
|
||||
135.15381317
|
||||
-9.93292065
|
||||
-3.73311129
|
||||
10.67039500
|
||||
9.60945072
|
||||
-0.03566872
|
||||
21.97944941
|
||||
6.70251772
|
||||
74.60284853
|
||||
-5.99090678
|
||||
0.21877973
|
||||
-1.19909174
|
||||
1.37424965
|
||||
57
examples/PACKAGES/sna_nnn_slcsa/in.slcsa
Normal file
57
examples/PACKAGES/sna_nnn_slcsa/in.slcsa
Normal file
@ -0,0 +1,57 @@
|
||||
variable trequis equal 750.0
|
||||
variable prequis_low equal 0.0
|
||||
variable prequis_high equal 25.0e4
|
||||
variable equilSteps equal 200
|
||||
variable runSteps equal 2000
|
||||
variable freqdump equal 200
|
||||
variable pstime equal step*dt
|
||||
variable sxx equal 1.e-4*pxx
|
||||
variable syy equal 1.e-4*pyy
|
||||
variable szz equal 1.e-4*pzz
|
||||
variable sxy equal 1.e-4*pxy
|
||||
variable sxz equal 1.e-4*pxz
|
||||
variable syz equal 1.e-4*pyz
|
||||
variable TK equal temp
|
||||
variable PE equal pe
|
||||
variable KE equal ke
|
||||
variable V equal vol
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
units metal
|
||||
atom_style atomic
|
||||
read_data data.zr_cell
|
||||
replicate 1 5 5
|
||||
|
||||
change_box all triclinic
|
||||
|
||||
pair_style hybrid/overlay zero 9.0 eam/fs
|
||||
pair_coeff * * zero
|
||||
pair_coeff * * eam/fs Zr_mm.eam.fs Zr
|
||||
|
||||
timestep 0.002
|
||||
|
||||
thermo 50
|
||||
thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
|
||||
|
||||
# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat
|
||||
|
||||
velocity all create ${trequis} 42345 dist gaussian
|
||||
|
||||
# 1st step : compute the bispectrum on 24 nearest neighbors
|
||||
compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
|
||||
|
||||
# 2nd step : perform dimension reduction + logistic regression
|
||||
compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
|
||||
|
||||
#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
|
||||
|
||||
# for testing only. in production use dump as shown above
|
||||
compute max_slcsa all reduce max c_slcsa[*]
|
||||
compute min_slcsa all reduce min c_slcsa[*]
|
||||
thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
|
||||
|
||||
#fix 1 all nvt temp ${trequis} ${trequis} 0.100
|
||||
fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
|
||||
|
||||
run ${equilSteps}
|
||||
180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1
Normal file
180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1
Normal file
@ -0,0 +1,180 @@
|
||||
LAMMPS (21 Nov 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable trequis equal 750.0
|
||||
variable prequis_low equal 0.0
|
||||
variable prequis_high equal 25.0e4
|
||||
variable equilSteps equal 200
|
||||
variable runSteps equal 2000
|
||||
variable freqdump equal 200
|
||||
variable pstime equal step*dt
|
||||
variable sxx equal 1.e-4*pxx
|
||||
variable syy equal 1.e-4*pyy
|
||||
variable szz equal 1.e-4*pzz
|
||||
variable sxy equal 1.e-4*pxy
|
||||
variable sxz equal 1.e-4*pxz
|
||||
variable syz equal 1.e-4*pyz
|
||||
variable TK equal temp
|
||||
variable PE equal pe
|
||||
variable KE equal ke
|
||||
variable V equal vol
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
units metal
|
||||
atom_style atomic
|
||||
read_data data.zr_cell
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.374 33.556752 30.846)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
read_data CPU = 0.002 seconds
|
||||
replicate 1 5 5
|
||||
Replication is creating a 1x5x5 = 25 times larger system...
|
||||
orthogonal box = (0 0 0) to (19.374 167.78376 154.23)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
21600 atoms
|
||||
replicate CPU = 0.001 seconds
|
||||
|
||||
change_box all triclinic
|
||||
Changing box ...
|
||||
triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0)
|
||||
|
||||
pair_style hybrid/overlay zero 9.0 eam/fs
|
||||
pair_coeff * * zero
|
||||
pair_coeff * * eam/fs Zr_mm.eam.fs Zr
|
||||
Reading eam/fs potential file Zr_mm.eam.fs with DATE: 2007-06-11
|
||||
|
||||
timestep 0.002
|
||||
|
||||
thermo 50
|
||||
thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
|
||||
|
||||
# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat
|
||||
|
||||
velocity all create ${trequis} 42345 dist gaussian
|
||||
velocity all create 750 42345 dist gaussian
|
||||
|
||||
# 1st step : compute the bispectrum on 24 nearest neighbors
|
||||
compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
|
||||
|
||||
# 2nd step : perform dimension reduction + logistic regression
|
||||
compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
|
||||
Files used:
|
||||
database mean descriptor: dir.slcsa/mean_descriptor.dat
|
||||
lda scalings : dir.slcsa/lda_scalings.dat
|
||||
lr decision : dir.slcsa/lr_decision.dat
|
||||
lr bias : dir.slcsa/lr_bias.dat
|
||||
maha stats : dir.slcsa/mahalanobis_file.dat
|
||||
For class 0 maha threshold = 5.054
|
||||
mean B:
|
||||
-23.8329
|
||||
4.6638
|
||||
3.9805
|
||||
icov:
|
||||
1.1377 0.1077 -0.0171
|
||||
0.1077 0.8846 -0.2577
|
||||
-0.0171 -0.2577 0.6783
|
||||
For class 1 maha threshold = 5.234
|
||||
mean B:
|
||||
-21.2853
|
||||
-6.1583
|
||||
1.7948
|
||||
icov:
|
||||
1.7124 0.0341 0.1966
|
||||
0.0341 0.6453 0.288
|
||||
0.1966 0.288 1.8991
|
||||
For class 2 maha threshold = 5.036
|
||||
mean B:
|
||||
-23.1593
|
||||
1.3059
|
||||
-5.7549
|
||||
icov:
|
||||
0.7496 -0.0806 -0.1101
|
||||
-0.0806 1.1178 0.1667
|
||||
-0.1101 0.1667 0.6711
|
||||
For class 3 maha threshold = 7.994
|
||||
mean B:
|
||||
68.1971
|
||||
0.1604
|
||||
-0.0067
|
||||
icov:
|
||||
0.9663 -0.1846 0.6622
|
||||
-0.1846 8.2371 0.9841
|
||||
0.6622 0.9841 5.9601
|
||||
|
||||
#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
|
||||
|
||||
# for testing only. in production use dump as shown above
|
||||
compute max_slcsa all reduce max c_slcsa[*]
|
||||
compute min_slcsa all reduce min c_slcsa[*]
|
||||
thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
|
||||
|
||||
#fix 1 all nvt temp ${trequis} ${trequis} 0.100
|
||||
fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 750 0.100 tri 0 0 1.0
|
||||
|
||||
run ${equilSteps}
|
||||
run 200
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11
|
||||
ghost atom cutoff = 11
|
||||
binsize = 5.5, bins = 4 31 29
|
||||
3 neighbor lists, perpetual/occasional/extra = 2 1 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/tri
|
||||
bin: standard
|
||||
(2) pair eam/fs, perpetual, trim from (1)
|
||||
attributes: half, newton on, cut 9.6
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) compute sna/atom, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 31.9 | 31.9 | 31.9 Mbytes
|
||||
Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5]
|
||||
0 -143297.23 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2
|
||||
50 -142154.08 1007.7164 360.9442 8.8091564 19.23244 4.2093382 113.87959 2 5.0327148 9.6817454 0.02610585 106.71863 2
|
||||
100 -142365.33 1406.6559 503.83647 8.6272189 17.908949 2.9294666 113.75167 2 6.2058895 11.913521 0.033775944 108.66893 2
|
||||
150 -142188.18 1432.0075 512.91691 8.6441961 18.176321 2.9277374 114.27958 2 5.5899425 10.521867 0.014919473 108.14526 2
|
||||
200 -142000.4 1481.7247 530.72462 8.5895692 18.65646 3.1725758 114.55015 2 5.5955774 10.776385 0.061469343 108.35384 2
|
||||
Loop time of 36.3759 on 1 procs for 200 steps with 21600 atoms
|
||||
|
||||
Performance: 0.950 ns/day, 25.261 hours/ns, 5.498 timesteps/s, 118.760 katom-step/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 9.0837 | 9.0837 | 9.0837 | 0.0 | 24.97
|
||||
Neigh | 0.52896 | 0.52896 | 0.52896 | 0.0 | 1.45
|
||||
Comm | 0.045416 | 0.045416 | 0.045416 | 0.0 | 0.12
|
||||
Output | 26.548 | 26.548 | 26.548 | 0.0 | 72.98
|
||||
Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.41
|
||||
Other | | 0.02088 | | | 0.06
|
||||
|
||||
Nlocal: 21600 ave 21600 max 21600 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 36674 ave 36674 max 36674 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2.61729e+06 ave 2.61729e+06 max 2.61729e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 5.24007e+06 ave 5.24007e+06 max 5.24007e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5240069
|
||||
Ave neighs/atom = 242.59579
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:43
|
||||
180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4
Normal file
180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4
Normal file
@ -0,0 +1,180 @@
|
||||
LAMMPS (21 Nov 2023)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable trequis equal 750.0
|
||||
variable prequis_low equal 0.0
|
||||
variable prequis_high equal 25.0e4
|
||||
variable equilSteps equal 200
|
||||
variable runSteps equal 2000
|
||||
variable freqdump equal 200
|
||||
variable pstime equal step*dt
|
||||
variable sxx equal 1.e-4*pxx
|
||||
variable syy equal 1.e-4*pyy
|
||||
variable szz equal 1.e-4*pzz
|
||||
variable sxy equal 1.e-4*pxy
|
||||
variable sxz equal 1.e-4*pxz
|
||||
variable syz equal 1.e-4*pyz
|
||||
variable TK equal temp
|
||||
variable PE equal pe
|
||||
variable KE equal ke
|
||||
variable V equal vol
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
units metal
|
||||
atom_style atomic
|
||||
read_data data.zr_cell
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.374 33.556752 30.846)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
read_data CPU = 0.002 seconds
|
||||
replicate 1 5 5
|
||||
Replication is creating a 1x5x5 = 25 times larger system...
|
||||
orthogonal box = (0 0 0) to (19.374 167.78376 154.23)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
21600 atoms
|
||||
replicate CPU = 0.001 seconds
|
||||
|
||||
change_box all triclinic
|
||||
Changing box ...
|
||||
triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0)
|
||||
|
||||
pair_style hybrid/overlay zero 9.0 eam/fs
|
||||
pair_coeff * * zero
|
||||
pair_coeff * * eam/fs Zr_mm.eam.fs Zr
|
||||
Reading eam/fs potential file Zr_mm.eam.fs with DATE: 2007-06-11
|
||||
|
||||
timestep 0.002
|
||||
|
||||
thermo 50
|
||||
thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
|
||||
|
||||
# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat
|
||||
|
||||
velocity all create ${trequis} 42345 dist gaussian
|
||||
velocity all create 750 42345 dist gaussian
|
||||
|
||||
# 1st step : compute the bispectrum on 24 nearest neighbors
|
||||
compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
|
||||
|
||||
# 2nd step : perform dimension reduction + logistic regression
|
||||
compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
|
||||
Files used:
|
||||
database mean descriptor: dir.slcsa/mean_descriptor.dat
|
||||
lda scalings : dir.slcsa/lda_scalings.dat
|
||||
lr decision : dir.slcsa/lr_decision.dat
|
||||
lr bias : dir.slcsa/lr_bias.dat
|
||||
maha stats : dir.slcsa/mahalanobis_file.dat
|
||||
For class 0 maha threshold = 5.054
|
||||
mean B:
|
||||
-23.8329
|
||||
4.6638
|
||||
3.9805
|
||||
icov:
|
||||
1.1377 0.1077 -0.0171
|
||||
0.1077 0.8846 -0.2577
|
||||
-0.0171 -0.2577 0.6783
|
||||
For class 1 maha threshold = 5.234
|
||||
mean B:
|
||||
-21.2853
|
||||
-6.1583
|
||||
1.7948
|
||||
icov:
|
||||
1.7124 0.0341 0.1966
|
||||
0.0341 0.6453 0.288
|
||||
0.1966 0.288 1.8991
|
||||
For class 2 maha threshold = 5.036
|
||||
mean B:
|
||||
-23.1593
|
||||
1.3059
|
||||
-5.7549
|
||||
icov:
|
||||
0.7496 -0.0806 -0.1101
|
||||
-0.0806 1.1178 0.1667
|
||||
-0.1101 0.1667 0.6711
|
||||
For class 3 maha threshold = 7.994
|
||||
mean B:
|
||||
68.1971
|
||||
0.1604
|
||||
-0.0067
|
||||
icov:
|
||||
0.9663 -0.1846 0.6622
|
||||
-0.1846 8.2371 0.9841
|
||||
0.6622 0.9841 5.9601
|
||||
|
||||
#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
|
||||
|
||||
# for testing only. in production use dump as shown above
|
||||
compute max_slcsa all reduce max c_slcsa[*]
|
||||
compute min_slcsa all reduce min c_slcsa[*]
|
||||
thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
|
||||
|
||||
#fix 1 all nvt temp ${trequis} ${trequis} 0.100
|
||||
fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0
|
||||
fix 1 all npt temp 750 750 0.100 tri 0 0 1.0
|
||||
|
||||
run ${equilSteps}
|
||||
run 200
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11
|
||||
ghost atom cutoff = 11
|
||||
binsize = 5.5, bins = 4 31 29
|
||||
3 neighbor lists, perpetual/occasional/extra = 2 1 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/tri
|
||||
bin: standard
|
||||
(2) pair eam/fs, perpetual, trim from (1)
|
||||
attributes: half, newton on, cut 9.6
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) compute sna/atom, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.26 | 11.45 | 11.64 Mbytes
|
||||
Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5]
|
||||
0 -143297.23 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2
|
||||
50 -142154.08 1007.7164 360.9442 8.8091564 19.23244 4.2093382 113.87959 2 5.0327148 9.6817454 0.02610585 106.71863 2
|
||||
100 -142365.33 1406.6559 503.83647 8.6272189 17.908949 2.9294666 113.75167 2 6.2058895 11.913521 0.033775944 108.66893 2
|
||||
150 -142188.18 1432.0075 512.91691 8.6441961 18.176321 2.9277374 114.27958 2 5.5899425 10.521867 0.014919473 108.14526 2
|
||||
200 -142000.4 1481.7247 530.72462 8.5895692 18.65646 3.1725758 114.55015 2 5.5955774 10.776385 0.061469343 108.35384 2
|
||||
Loop time of 9.81677 on 4 procs for 200 steps with 21600 atoms
|
||||
|
||||
Performance: 3.521 ns/day, 6.817 hours/ns, 20.373 timesteps/s, 440.063 katom-step/s
|
||||
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.6508 | 2.6589 | 2.6698 | 0.5 | 27.09
|
||||
Neigh | 0.1516 | 0.15276 | 0.15406 | 0.3 | 1.56
|
||||
Comm | 0.047132 | 0.058969 | 0.066095 | 3.2 | 0.60
|
||||
Output | 6.8886 | 6.8886 | 6.8886 | 0.0 | 70.17
|
||||
Modify | 0.046437 | 0.04661 | 0.046825 | 0.1 | 0.47
|
||||
Other | | 0.01091 | | | 0.11
|
||||
|
||||
Nlocal: 5400 ave 5416 max 5393 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
Nghost: 12902.8 ave 12911 max 12888 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 654322 ave 655602 max 650912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
FullNghs: 1.31002e+06 ave 1.31507e+06 max 1.30683e+06 min
|
||||
Histogram: 1 1 0 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 5240065
|
||||
Ave neighs/atom = 242.5956
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:11
|
||||
Reference in New Issue
Block a user