Added a test directory to tools/eam_database
This commit is contained in:
Germain Clavier
9
tools/eam_database/test/EAM.input
Normal file
9
tools/eam_database/test/EAM.input
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@ -0,0 +1,9 @@
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&funccard
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atomtype='@ELEM1@'
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&end
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&funccard
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atomtype='@ELEM2@'
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&end
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&funccard
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&end
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1
tools/eam_database/test/EAM_code
Symbolic link
1
tools/eam_database/test/EAM_code
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../EAM_code
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2
tools/eam_database/test/README
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2
tools/eam_database/test/README
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@ -0,0 +1,2 @@
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This directory contains a systematic regression test for eam parameters
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comparing the old Zhou's FORTRAN version with the new Python script.
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1
tools/eam_database/test/create_eam.py
Symbolic link
1
tools/eam_database/test/create_eam.py
Symbolic link
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../create_eam.py
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20
tools/eam_database/test/create_lattice.lmp
Normal file
20
tools/eam_database/test/create_lattice.lmp
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@ -0,0 +1,20 @@
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# Creates an "NaCl like" structure in data.lmp file
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# Assigns a type 2 to the second atom of a bcc lattice
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# replicate the box in every direction 5x5x5=250 atoms
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units metal
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boundary p p p
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atom_style atomic
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lattice bcc 5.4
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region Myreg block 0 1 0 1 0 1 units lattice
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create_box 2 Myreg
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create_atoms 1 box
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set atom 2 type 2
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mass * 1.
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replicate 5 5 5
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write_data data.lmp
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519
tools/eam_database/test/data.lmp
Normal file
519
tools/eam_database/test/data.lmp
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@ -0,0 +1,519 @@
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LAMMPS data file via write_data, version 7 Jan 2022, timestep = 0
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250 atoms
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2 atom types
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0 27 xlo xhi
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0 27 ylo yhi
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0 27 zlo zhi
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Masses
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1 1
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2 1
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Atoms # atomic
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1 1 0 0 0 0 0 0
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2 2 2.7 2.7 2.7 0 0 0
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51 1 0 0 5.4 0 0 0
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||||
52 2 2.7 2.7 8.100000000000001 0 0 0
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||||
101 1 0 0 10.8 0 0 0
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||||
102 2 2.7 2.7 13.5 0 0 0
|
||||
151 1 0 0 16.200000000000003 0 0 0
|
||||
152 2 2.7 2.7 18.900000000000002 0 0 0
|
||||
201 1 0 0 21.6 0 0 0
|
||||
202 2 2.7 2.7 24.3 0 0 0
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||||
11 1 0 5.4 0 0 0 0
|
||||
12 2 2.7 8.100000000000001 2.7 0 0 0
|
||||
61 1 0 5.4 5.4 0 0 0
|
||||
62 2 2.7 8.100000000000001 8.100000000000001 0 0 0
|
||||
111 1 0 5.4 10.8 0 0 0
|
||||
112 2 2.7 8.100000000000001 13.5 0 0 0
|
||||
161 1 0 5.4 16.200000000000003 0 0 0
|
||||
162 2 2.7 8.100000000000001 18.900000000000002 0 0 0
|
||||
211 1 0 5.4 21.6 0 0 0
|
||||
212 2 2.7 8.100000000000001 24.3 0 0 0
|
||||
21 1 0 10.8 0 0 0 0
|
||||
22 2 2.7 13.5 2.7 0 0 0
|
||||
71 1 0 10.8 5.4 0 0 0
|
||||
72 2 2.7 13.5 8.100000000000001 0 0 0
|
||||
121 1 0 10.8 10.8 0 0 0
|
||||
122 2 2.7 13.5 13.5 0 0 0
|
||||
171 1 0 10.8 16.200000000000003 0 0 0
|
||||
172 2 2.7 13.5 18.900000000000002 0 0 0
|
||||
221 1 0 10.8 21.6 0 0 0
|
||||
222 2 2.7 13.5 24.3 0 0 0
|
||||
31 1 0 16.200000000000003 0 0 0 0
|
||||
32 2 2.7 18.900000000000002 2.7 0 0 0
|
||||
81 1 0 16.200000000000003 5.4 0 0 0
|
||||
82 2 2.7 18.900000000000002 8.100000000000001 0 0 0
|
||||
131 1 0 16.200000000000003 10.8 0 0 0
|
||||
132 2 2.7 18.900000000000002 13.5 0 0 0
|
||||
181 1 0 16.200000000000003 16.200000000000003 0 0 0
|
||||
182 2 2.7 18.900000000000002 18.900000000000002 0 0 0
|
||||
231 1 0 16.200000000000003 21.6 0 0 0
|
||||
232 2 2.7 18.900000000000002 24.3 0 0 0
|
||||
41 1 0 21.6 0 0 0 0
|
||||
42 2 2.7 24.3 2.7 0 0 0
|
||||
91 1 0 21.6 5.4 0 0 0
|
||||
92 2 2.7 24.3 8.100000000000001 0 0 0
|
||||
141 1 0 21.6 10.8 0 0 0
|
||||
142 2 2.7 24.3 13.5 0 0 0
|
||||
191 1 0 21.6 16.200000000000003 0 0 0
|
||||
192 2 2.7 24.3 18.900000000000002 0 0 0
|
||||
241 1 0 21.6 21.6 0 0 0
|
||||
242 2 2.7 24.3 24.3 0 0 0
|
||||
3 1 5.4 0 0 0 0 0
|
||||
4 2 8.100000000000001 2.7 2.7 0 0 0
|
||||
53 1 5.4 0 5.4 0 0 0
|
||||
54 2 8.100000000000001 2.7 8.100000000000001 0 0 0
|
||||
103 1 5.4 0 10.8 0 0 0
|
||||
104 2 8.100000000000001 2.7 13.5 0 0 0
|
||||
153 1 5.4 0 16.200000000000003 0 0 0
|
||||
154 2 8.100000000000001 2.7 18.900000000000002 0 0 0
|
||||
203 1 5.4 0 21.6 0 0 0
|
||||
204 2 8.100000000000001 2.7 24.3 0 0 0
|
||||
13 1 5.4 5.4 0 0 0 0
|
||||
14 2 8.100000000000001 8.100000000000001 2.7 0 0 0
|
||||
63 1 5.4 5.4 5.4 0 0 0
|
||||
64 2 8.100000000000001 8.100000000000001 8.100000000000001 0 0 0
|
||||
113 1 5.4 5.4 10.8 0 0 0
|
||||
114 2 8.100000000000001 8.100000000000001 13.5 0 0 0
|
||||
163 1 5.4 5.4 16.200000000000003 0 0 0
|
||||
164 2 8.100000000000001 8.100000000000001 18.900000000000002 0 0 0
|
||||
213 1 5.4 5.4 21.6 0 0 0
|
||||
214 2 8.100000000000001 8.100000000000001 24.3 0 0 0
|
||||
23 1 5.4 10.8 0 0 0 0
|
||||
24 2 8.100000000000001 13.5 2.7 0 0 0
|
||||
73 1 5.4 10.8 5.4 0 0 0
|
||||
74 2 8.100000000000001 13.5 8.100000000000001 0 0 0
|
||||
123 1 5.4 10.8 10.8 0 0 0
|
||||
124 2 8.100000000000001 13.5 13.5 0 0 0
|
||||
173 1 5.4 10.8 16.200000000000003 0 0 0
|
||||
174 2 8.100000000000001 13.5 18.900000000000002 0 0 0
|
||||
223 1 5.4 10.8 21.6 0 0 0
|
||||
224 2 8.100000000000001 13.5 24.3 0 0 0
|
||||
33 1 5.4 16.200000000000003 0 0 0 0
|
||||
34 2 8.100000000000001 18.900000000000002 2.7 0 0 0
|
||||
83 1 5.4 16.200000000000003 5.4 0 0 0
|
||||
84 2 8.100000000000001 18.900000000000002 8.100000000000001 0 0 0
|
||||
133 1 5.4 16.200000000000003 10.8 0 0 0
|
||||
134 2 8.100000000000001 18.900000000000002 13.5 0 0 0
|
||||
183 1 5.4 16.200000000000003 16.200000000000003 0 0 0
|
||||
184 2 8.100000000000001 18.900000000000002 18.900000000000002 0 0 0
|
||||
233 1 5.4 16.200000000000003 21.6 0 0 0
|
||||
234 2 8.100000000000001 18.900000000000002 24.3 0 0 0
|
||||
43 1 5.4 21.6 0 0 0 0
|
||||
44 2 8.100000000000001 24.3 2.7 0 0 0
|
||||
93 1 5.4 21.6 5.4 0 0 0
|
||||
94 2 8.100000000000001 24.3 8.100000000000001 0 0 0
|
||||
143 1 5.4 21.6 10.8 0 0 0
|
||||
144 2 8.100000000000001 24.3 13.5 0 0 0
|
||||
193 1 5.4 21.6 16.200000000000003 0 0 0
|
||||
194 2 8.100000000000001 24.3 18.900000000000002 0 0 0
|
||||
243 1 5.4 21.6 21.6 0 0 0
|
||||
244 2 8.100000000000001 24.3 24.3 0 0 0
|
||||
5 1 10.8 0 0 0 0 0
|
||||
6 2 13.5 2.7 2.7 0 0 0
|
||||
55 1 10.8 0 5.4 0 0 0
|
||||
56 2 13.5 2.7 8.100000000000001 0 0 0
|
||||
105 1 10.8 0 10.8 0 0 0
|
||||
106 2 13.5 2.7 13.5 0 0 0
|
||||
155 1 10.8 0 16.200000000000003 0 0 0
|
||||
156 2 13.5 2.7 18.900000000000002 0 0 0
|
||||
205 1 10.8 0 21.6 0 0 0
|
||||
206 2 13.5 2.7 24.3 0 0 0
|
||||
15 1 10.8 5.4 0 0 0 0
|
||||
16 2 13.5 8.100000000000001 2.7 0 0 0
|
||||
65 1 10.8 5.4 5.4 0 0 0
|
||||
66 2 13.5 8.100000000000001 8.100000000000001 0 0 0
|
||||
115 1 10.8 5.4 10.8 0 0 0
|
||||
116 2 13.5 8.100000000000001 13.5 0 0 0
|
||||
165 1 10.8 5.4 16.200000000000003 0 0 0
|
||||
166 2 13.5 8.100000000000001 18.900000000000002 0 0 0
|
||||
215 1 10.8 5.4 21.6 0 0 0
|
||||
216 2 13.5 8.100000000000001 24.3 0 0 0
|
||||
25 1 10.8 10.8 0 0 0 0
|
||||
26 2 13.5 13.5 2.7 0 0 0
|
||||
75 1 10.8 10.8 5.4 0 0 0
|
||||
76 2 13.5 13.5 8.100000000000001 0 0 0
|
||||
125 1 10.8 10.8 10.8 0 0 0
|
||||
126 2 13.5 13.5 13.5 0 0 0
|
||||
175 1 10.8 10.8 16.200000000000003 0 0 0
|
||||
176 2 13.5 13.5 18.900000000000002 0 0 0
|
||||
225 1 10.8 10.8 21.6 0 0 0
|
||||
226 2 13.5 13.5 24.3 0 0 0
|
||||
35 1 10.8 16.200000000000003 0 0 0 0
|
||||
36 2 13.5 18.900000000000002 2.7 0 0 0
|
||||
85 1 10.8 16.200000000000003 5.4 0 0 0
|
||||
86 2 13.5 18.900000000000002 8.100000000000001 0 0 0
|
||||
135 1 10.8 16.200000000000003 10.8 0 0 0
|
||||
136 2 13.5 18.900000000000002 13.5 0 0 0
|
||||
185 1 10.8 16.200000000000003 16.200000000000003 0 0 0
|
||||
186 2 13.5 18.900000000000002 18.900000000000002 0 0 0
|
||||
235 1 10.8 16.200000000000003 21.6 0 0 0
|
||||
236 2 13.5 18.900000000000002 24.3 0 0 0
|
||||
45 1 10.8 21.6 0 0 0 0
|
||||
46 2 13.5 24.3 2.7 0 0 0
|
||||
95 1 10.8 21.6 5.4 0 0 0
|
||||
96 2 13.5 24.3 8.100000000000001 0 0 0
|
||||
145 1 10.8 21.6 10.8 0 0 0
|
||||
146 2 13.5 24.3 13.5 0 0 0
|
||||
195 1 10.8 21.6 16.200000000000003 0 0 0
|
||||
196 2 13.5 24.3 18.900000000000002 0 0 0
|
||||
245 1 10.8 21.6 21.6 0 0 0
|
||||
246 2 13.5 24.3 24.3 0 0 0
|
||||
7 1 16.200000000000003 0 0 0 0 0
|
||||
8 2 18.900000000000002 2.7 2.7 0 0 0
|
||||
57 1 16.200000000000003 0 5.4 0 0 0
|
||||
58 2 18.900000000000002 2.7 8.100000000000001 0 0 0
|
||||
107 1 16.200000000000003 0 10.8 0 0 0
|
||||
108 2 18.900000000000002 2.7 13.5 0 0 0
|
||||
157 1 16.200000000000003 0 16.200000000000003 0 0 0
|
||||
158 2 18.900000000000002 2.7 18.900000000000002 0 0 0
|
||||
207 1 16.200000000000003 0 21.6 0 0 0
|
||||
208 2 18.900000000000002 2.7 24.3 0 0 0
|
||||
17 1 16.200000000000003 5.4 0 0 0 0
|
||||
18 2 18.900000000000002 8.100000000000001 2.7 0 0 0
|
||||
67 1 16.200000000000003 5.4 5.4 0 0 0
|
||||
68 2 18.900000000000002 8.100000000000001 8.100000000000001 0 0 0
|
||||
117 1 16.200000000000003 5.4 10.8 0 0 0
|
||||
118 2 18.900000000000002 8.100000000000001 13.5 0 0 0
|
||||
167 1 16.200000000000003 5.4 16.200000000000003 0 0 0
|
||||
168 2 18.900000000000002 8.100000000000001 18.900000000000002 0 0 0
|
||||
217 1 16.200000000000003 5.4 21.6 0 0 0
|
||||
218 2 18.900000000000002 8.100000000000001 24.3 0 0 0
|
||||
27 1 16.200000000000003 10.8 0 0 0 0
|
||||
28 2 18.900000000000002 13.5 2.7 0 0 0
|
||||
77 1 16.200000000000003 10.8 5.4 0 0 0
|
||||
78 2 18.900000000000002 13.5 8.100000000000001 0 0 0
|
||||
127 1 16.200000000000003 10.8 10.8 0 0 0
|
||||
128 2 18.900000000000002 13.5 13.5 0 0 0
|
||||
177 1 16.200000000000003 10.8 16.200000000000003 0 0 0
|
||||
178 2 18.900000000000002 13.5 18.900000000000002 0 0 0
|
||||
227 1 16.200000000000003 10.8 21.6 0 0 0
|
||||
228 2 18.900000000000002 13.5 24.3 0 0 0
|
||||
37 1 16.200000000000003 16.200000000000003 0 0 0 0
|
||||
38 2 18.900000000000002 18.900000000000002 2.7 0 0 0
|
||||
87 1 16.200000000000003 16.200000000000003 5.4 0 0 0
|
||||
88 2 18.900000000000002 18.900000000000002 8.100000000000001 0 0 0
|
||||
137 1 16.200000000000003 16.200000000000003 10.8 0 0 0
|
||||
138 2 18.900000000000002 18.900000000000002 13.5 0 0 0
|
||||
187 1 16.200000000000003 16.200000000000003 16.200000000000003 0 0 0
|
||||
188 2 18.900000000000002 18.900000000000002 18.900000000000002 0 0 0
|
||||
237 1 16.200000000000003 16.200000000000003 21.6 0 0 0
|
||||
238 2 18.900000000000002 18.900000000000002 24.3 0 0 0
|
||||
47 1 16.200000000000003 21.6 0 0 0 0
|
||||
48 2 18.900000000000002 24.3 2.7 0 0 0
|
||||
97 1 16.200000000000003 21.6 5.4 0 0 0
|
||||
98 2 18.900000000000002 24.3 8.100000000000001 0 0 0
|
||||
147 1 16.200000000000003 21.6 10.8 0 0 0
|
||||
148 2 18.900000000000002 24.3 13.5 0 0 0
|
||||
197 1 16.200000000000003 21.6 16.200000000000003 0 0 0
|
||||
198 2 18.900000000000002 24.3 18.900000000000002 0 0 0
|
||||
247 1 16.200000000000003 21.6 21.6 0 0 0
|
||||
248 2 18.900000000000002 24.3 24.3 0 0 0
|
||||
9 1 21.6 0 0 0 0 0
|
||||
10 2 24.3 2.7 2.7 0 0 0
|
||||
59 1 21.6 0 5.4 0 0 0
|
||||
60 2 24.3 2.7 8.100000000000001 0 0 0
|
||||
109 1 21.6 0 10.8 0 0 0
|
||||
110 2 24.3 2.7 13.5 0 0 0
|
||||
159 1 21.6 0 16.200000000000003 0 0 0
|
||||
160 2 24.3 2.7 18.900000000000002 0 0 0
|
||||
209 1 21.6 0 21.6 0 0 0
|
||||
210 2 24.3 2.7 24.3 0 0 0
|
||||
19 1 21.6 5.4 0 0 0 0
|
||||
20 2 24.3 8.100000000000001 2.7 0 0 0
|
||||
69 1 21.6 5.4 5.4 0 0 0
|
||||
70 2 24.3 8.100000000000001 8.100000000000001 0 0 0
|
||||
119 1 21.6 5.4 10.8 0 0 0
|
||||
120 2 24.3 8.100000000000001 13.5 0 0 0
|
||||
169 1 21.6 5.4 16.200000000000003 0 0 0
|
||||
170 2 24.3 8.100000000000001 18.900000000000002 0 0 0
|
||||
219 1 21.6 5.4 21.6 0 0 0
|
||||
220 2 24.3 8.100000000000001 24.3 0 0 0
|
||||
29 1 21.6 10.8 0 0 0 0
|
||||
30 2 24.3 13.5 2.7 0 0 0
|
||||
79 1 21.6 10.8 5.4 0 0 0
|
||||
80 2 24.3 13.5 8.100000000000001 0 0 0
|
||||
129 1 21.6 10.8 10.8 0 0 0
|
||||
130 2 24.3 13.5 13.5 0 0 0
|
||||
179 1 21.6 10.8 16.200000000000003 0 0 0
|
||||
180 2 24.3 13.5 18.900000000000002 0 0 0
|
||||
229 1 21.6 10.8 21.6 0 0 0
|
||||
230 2 24.3 13.5 24.3 0 0 0
|
||||
39 1 21.6 16.200000000000003 0 0 0 0
|
||||
40 2 24.3 18.900000000000002 2.7 0 0 0
|
||||
89 1 21.6 16.200000000000003 5.4 0 0 0
|
||||
90 2 24.3 18.900000000000002 8.100000000000001 0 0 0
|
||||
139 1 21.6 16.200000000000003 10.8 0 0 0
|
||||
140 2 24.3 18.900000000000002 13.5 0 0 0
|
||||
189 1 21.6 16.200000000000003 16.200000000000003 0 0 0
|
||||
190 2 24.3 18.900000000000002 18.900000000000002 0 0 0
|
||||
239 1 21.6 16.200000000000003 21.6 0 0 0
|
||||
240 2 24.3 18.900000000000002 24.3 0 0 0
|
||||
49 1 21.6 21.6 0 0 0 0
|
||||
50 2 24.3 24.3 2.7 0 0 0
|
||||
99 1 21.6 21.6 5.4 0 0 0
|
||||
100 2 24.3 24.3 8.100000000000001 0 0 0
|
||||
149 1 21.6 21.6 10.8 0 0 0
|
||||
150 2 24.3 24.3 13.5 0 0 0
|
||||
199 1 21.6 21.6 16.200000000000003 0 0 0
|
||||
200 2 24.3 24.3 18.900000000000002 0 0 0
|
||||
249 1 21.6 21.6 21.6 0 0 0
|
||||
250 2 24.3 24.3 24.3 0 0 0
|
||||
|
||||
Velocities
|
||||
|
||||
1 0 0 0
|
||||
2 0 0 0
|
||||
51 0 0 0
|
||||
52 0 0 0
|
||||
101 0 0 0
|
||||
102 0 0 0
|
||||
151 0 0 0
|
||||
152 0 0 0
|
||||
201 0 0 0
|
||||
202 0 0 0
|
||||
11 0 0 0
|
||||
12 0 0 0
|
||||
61 0 0 0
|
||||
62 0 0 0
|
||||
111 0 0 0
|
||||
112 0 0 0
|
||||
161 0 0 0
|
||||
162 0 0 0
|
||||
211 0 0 0
|
||||
212 0 0 0
|
||||
21 0 0 0
|
||||
22 0 0 0
|
||||
71 0 0 0
|
||||
72 0 0 0
|
||||
121 0 0 0
|
||||
122 0 0 0
|
||||
171 0 0 0
|
||||
172 0 0 0
|
||||
221 0 0 0
|
||||
222 0 0 0
|
||||
31 0 0 0
|
||||
32 0 0 0
|
||||
81 0 0 0
|
||||
82 0 0 0
|
||||
131 0 0 0
|
||||
132 0 0 0
|
||||
181 0 0 0
|
||||
182 0 0 0
|
||||
231 0 0 0
|
||||
232 0 0 0
|
||||
41 0 0 0
|
||||
42 0 0 0
|
||||
91 0 0 0
|
||||
92 0 0 0
|
||||
141 0 0 0
|
||||
142 0 0 0
|
||||
191 0 0 0
|
||||
192 0 0 0
|
||||
241 0 0 0
|
||||
242 0 0 0
|
||||
3 0 0 0
|
||||
4 0 0 0
|
||||
53 0 0 0
|
||||
54 0 0 0
|
||||
103 0 0 0
|
||||
104 0 0 0
|
||||
153 0 0 0
|
||||
154 0 0 0
|
||||
203 0 0 0
|
||||
204 0 0 0
|
||||
13 0 0 0
|
||||
14 0 0 0
|
||||
63 0 0 0
|
||||
64 0 0 0
|
||||
113 0 0 0
|
||||
114 0 0 0
|
||||
163 0 0 0
|
||||
164 0 0 0
|
||||
213 0 0 0
|
||||
214 0 0 0
|
||||
23 0 0 0
|
||||
24 0 0 0
|
||||
73 0 0 0
|
||||
74 0 0 0
|
||||
123 0 0 0
|
||||
124 0 0 0
|
||||
173 0 0 0
|
||||
174 0 0 0
|
||||
223 0 0 0
|
||||
224 0 0 0
|
||||
33 0 0 0
|
||||
34 0 0 0
|
||||
83 0 0 0
|
||||
84 0 0 0
|
||||
133 0 0 0
|
||||
134 0 0 0
|
||||
183 0 0 0
|
||||
184 0 0 0
|
||||
233 0 0 0
|
||||
234 0 0 0
|
||||
43 0 0 0
|
||||
44 0 0 0
|
||||
93 0 0 0
|
||||
94 0 0 0
|
||||
143 0 0 0
|
||||
144 0 0 0
|
||||
193 0 0 0
|
||||
194 0 0 0
|
||||
243 0 0 0
|
||||
244 0 0 0
|
||||
5 0 0 0
|
||||
6 0 0 0
|
||||
55 0 0 0
|
||||
56 0 0 0
|
||||
105 0 0 0
|
||||
106 0 0 0
|
||||
155 0 0 0
|
||||
156 0 0 0
|
||||
205 0 0 0
|
||||
206 0 0 0
|
||||
15 0 0 0
|
||||
16 0 0 0
|
||||
65 0 0 0
|
||||
66 0 0 0
|
||||
115 0 0 0
|
||||
116 0 0 0
|
||||
165 0 0 0
|
||||
166 0 0 0
|
||||
215 0 0 0
|
||||
216 0 0 0
|
||||
25 0 0 0
|
||||
26 0 0 0
|
||||
75 0 0 0
|
||||
76 0 0 0
|
||||
125 0 0 0
|
||||
126 0 0 0
|
||||
175 0 0 0
|
||||
176 0 0 0
|
||||
225 0 0 0
|
||||
226 0 0 0
|
||||
35 0 0 0
|
||||
36 0 0 0
|
||||
85 0 0 0
|
||||
86 0 0 0
|
||||
135 0 0 0
|
||||
136 0 0 0
|
||||
185 0 0 0
|
||||
186 0 0 0
|
||||
235 0 0 0
|
||||
236 0 0 0
|
||||
45 0 0 0
|
||||
46 0 0 0
|
||||
95 0 0 0
|
||||
96 0 0 0
|
||||
145 0 0 0
|
||||
146 0 0 0
|
||||
195 0 0 0
|
||||
196 0 0 0
|
||||
245 0 0 0
|
||||
246 0 0 0
|
||||
7 0 0 0
|
||||
8 0 0 0
|
||||
57 0 0 0
|
||||
58 0 0 0
|
||||
107 0 0 0
|
||||
108 0 0 0
|
||||
157 0 0 0
|
||||
158 0 0 0
|
||||
207 0 0 0
|
||||
208 0 0 0
|
||||
17 0 0 0
|
||||
18 0 0 0
|
||||
67 0 0 0
|
||||
68 0 0 0
|
||||
117 0 0 0
|
||||
118 0 0 0
|
||||
167 0 0 0
|
||||
168 0 0 0
|
||||
217 0 0 0
|
||||
218 0 0 0
|
||||
27 0 0 0
|
||||
28 0 0 0
|
||||
77 0 0 0
|
||||
78 0 0 0
|
||||
127 0 0 0
|
||||
128 0 0 0
|
||||
177 0 0 0
|
||||
178 0 0 0
|
||||
227 0 0 0
|
||||
228 0 0 0
|
||||
37 0 0 0
|
||||
38 0 0 0
|
||||
87 0 0 0
|
||||
88 0 0 0
|
||||
137 0 0 0
|
||||
138 0 0 0
|
||||
187 0 0 0
|
||||
188 0 0 0
|
||||
237 0 0 0
|
||||
238 0 0 0
|
||||
47 0 0 0
|
||||
48 0 0 0
|
||||
97 0 0 0
|
||||
98 0 0 0
|
||||
147 0 0 0
|
||||
148 0 0 0
|
||||
197 0 0 0
|
||||
198 0 0 0
|
||||
247 0 0 0
|
||||
248 0 0 0
|
||||
9 0 0 0
|
||||
10 0 0 0
|
||||
59 0 0 0
|
||||
60 0 0 0
|
||||
109 0 0 0
|
||||
110 0 0 0
|
||||
159 0 0 0
|
||||
160 0 0 0
|
||||
209 0 0 0
|
||||
210 0 0 0
|
||||
19 0 0 0
|
||||
20 0 0 0
|
||||
69 0 0 0
|
||||
70 0 0 0
|
||||
119 0 0 0
|
||||
120 0 0 0
|
||||
169 0 0 0
|
||||
170 0 0 0
|
||||
219 0 0 0
|
||||
220 0 0 0
|
||||
29 0 0 0
|
||||
30 0 0 0
|
||||
79 0 0 0
|
||||
80 0 0 0
|
||||
129 0 0 0
|
||||
130 0 0 0
|
||||
179 0 0 0
|
||||
180 0 0 0
|
||||
229 0 0 0
|
||||
230 0 0 0
|
||||
39 0 0 0
|
||||
40 0 0 0
|
||||
89 0 0 0
|
||||
90 0 0 0
|
||||
139 0 0 0
|
||||
140 0 0 0
|
||||
189 0 0 0
|
||||
190 0 0 0
|
||||
239 0 0 0
|
||||
240 0 0 0
|
||||
49 0 0 0
|
||||
50 0 0 0
|
||||
99 0 0 0
|
||||
100 0 0 0
|
||||
149 0 0 0
|
||||
150 0 0 0
|
||||
199 0 0 0
|
||||
200 0 0 0
|
||||
249 0 0 0
|
||||
250 0 0 0
|
||||
1
tools/eam_database/test/eamDatabase.py
Symbolic link
1
tools/eam_database/test/eamDatabase.py
Symbolic link
@ -0,0 +1 @@
|
||||
../eamDatabase.py
|
||||
136
tools/eam_database/test/errors.dat
Normal file
136
tools/eam_database/test/errors.dat
Normal file
@ -0,0 +1,136 @@
|
||||
Relative energy and pressure error for pair Cu Cu de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Ag de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Au de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Ni de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Pd de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Pt de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Al de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Cu Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Ag de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Au de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Ni de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Pd de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Pt de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Al de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ag Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Au de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Ni de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Pd de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Pt de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Al de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Au Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Ni de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Pd de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Pt de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Al de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ni Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Pd de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Pt de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Al de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pd Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Pt de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Al de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pt Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Al de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Al Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Pb de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Pb Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe Fe de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Fe Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mo Mo de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mo Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mo W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mo Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mo Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mo Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mo Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ta Ta de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ta W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ta Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ta Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ta Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ta Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair W W de = 0; dp = 0
|
||||
Relative energy and pressure error for pair W Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair W Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair W Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair W Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mg Mg de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mg Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mg Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Mg Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Co Co de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Co Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Co Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ti Ti de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Ti Zr de = 0; dp = 0
|
||||
Relative energy and pressure error for pair Zr Zr de = 0; dp = 0
|
||||
33
tools/eam_database/test/in.lmp
Normal file
33
tools/eam_database/test/in.lmp
Normal file
@ -0,0 +1,33 @@
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
|
||||
read_data data.lmp
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * @FORTRANFILE@ @ELEM1@ @ELEM2@
|
||||
|
||||
variable etot equal etotal
|
||||
variable press equal press
|
||||
thermo_style custom pe etotal press
|
||||
|
||||
run 0
|
||||
|
||||
variable efor equal ${etot}
|
||||
variable pfor equal ${press}
|
||||
thermo_style custom pe etotal v_efor press v_pfor
|
||||
|
||||
run 0
|
||||
|
||||
pair_coeff * * @PYTHONFILE@ @ELEM1@ @ELEM2@
|
||||
|
||||
variable epyt equal ${etot}
|
||||
variable ppyt equal ${press}
|
||||
thermo_style custom pe etotal v_epyt press v_ppyt
|
||||
|
||||
run 0
|
||||
|
||||
variable e equal "1 - v_epyt/v_efor"
|
||||
variable p equal "1 - v_ppyt/v_pfor"
|
||||
|
||||
print "Relative energy and pressure error for pair @ELEM1@ @ELEM2@ de = $e; dp = $p" append ../errors.dat
|
||||
36
tools/eam_database/test/log.lattice
Normal file
36
tools/eam_database/test/log.lattice
Normal file
@ -0,0 +1,36 @@
|
||||
LAMMPS (7 Jan 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
|
||||
lattice bcc 5.4
|
||||
Lattice spacing in x,y,z = 5.4 5.4 5.4
|
||||
region Myreg block 0 1 0 1 0 1 units lattice
|
||||
|
||||
create_box 2 Myreg
|
||||
Created orthogonal box = (0 0 0) to (5.4 5.4 5.4)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 2 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (5.4 5.4 5.4)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
set atom 2 type 2
|
||||
Setting atom values ...
|
||||
1 settings made for type
|
||||
|
||||
mass * 1.
|
||||
|
||||
replicate 5 5 5
|
||||
Replicating atoms ...
|
||||
orthogonal box = (0 0 0) to (27 27 27)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
250 atoms
|
||||
replicate CPU = 0.000 seconds
|
||||
|
||||
write_data data.lmp
|
||||
System init for write_data ...
|
||||
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:209)
|
||||
Total wall time: 0:00:00
|
||||
33
tools/eam_database/test/test.sh
Executable file
33
tools/eam_database/test/test.sh
Executable file
@ -0,0 +1,33 @@
|
||||
#!/usr/bin/env bash
|
||||
|
||||
elements=(Cu Ag Au Ni Pd Pt Al Pb Fe Mo Ta W Mg Co Ti Zr)
|
||||
|
||||
rm -r tmp
|
||||
for ((i=0; i< ${#elements[@]}; i=$i+1))
|
||||
do
|
||||
for (( j=$i; j<${#elements[@]}; j=$j+1))
|
||||
do
|
||||
e1=${elements[${i}]}
|
||||
e2=${elements[${j}]}
|
||||
echo "e1 = ${e1} e2 = ${e2}"
|
||||
pythonfile="${e1}${e2}.eam.alloy.python"
|
||||
fortranfile="${e1}${e2}.eam.alloy.fortran"
|
||||
mkdir tmp;
|
||||
cp eamDatabase.py create_eam.py in.lmp data.lmp a.out EAM.input EAM_code tmp/
|
||||
cd tmp
|
||||
sed -i "s/@ELEM1@/${e1}/g" EAM.input
|
||||
sed -i "s/@ELEM2@/${e2}/g" EAM.input
|
||||
./a.out < EAM.input
|
||||
mv "${e1}${e2}_Zhou04.eam.alloy" ${fortranfile}
|
||||
python create_eam.py -n ${e1} ${e2}
|
||||
mv "${e1}${e2}.eam.alloy" ${pythonfile}
|
||||
sed -i "s/@ELEM1@/${e1}/g" in.lmp
|
||||
sed -i "s/@ELEM2@/${e2}/g" in.lmp
|
||||
sed -i "s/@PYTHONFILE@/${pythonfile}/g" in.lmp
|
||||
sed -i "s/@FORTRANFILE@/${fortranfile}/g" in.lmp
|
||||
lmp -i in.lmp
|
||||
cd ../
|
||||
rm -r tmp
|
||||
done
|
||||
done
|
||||
|
||||
Reference in New Issue
Block a user