Merge pull request brucefan1983#709 from YouQixiaowu/master

Modify the upper limit of MAX_NUM_ELEMENTS_EAM and add the unified EMA 18 element potential function file.
deepmodeling · Aug 19, 2024 · 01b9a52 · 01b9a52
2 parents 5845ea5 + 8a4d239
commit 01b9a52
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diff --git a/potentials/eam/eam_zhou_2004_18Elements_unified.txt b/potentials/eam/eam_zhou_2004_18Elements_unified.txt
@@ -0,0 +1,19 @@
+eam_zhou_2004 18 Cu Ag Au Ni Pd Pt Al Pb Fe Mo Ta W Mg Co Ti Zr Cr V
+2.556162 1.554485 21.175871 21.175395 8.12762 4.334731 0.39662 0.548085 0.308782 0.756515 -2.170269 -0.263788 1.088878 -0.817603 -2.19 0 0.56183 -2.100595 0.31049 -2.186568 6
+2.891814 1.106232 14.6041 14.604144 9.13201 4.870405 0.277758 0.419611 0.33971 0.750758 -1.729364 -0.255882 0.91205 -0.561432 -1.75 0 0.744561 -1.15065 0.783924 -1.748423 6
+2.885034 1.529021 19.991632 19.991509 9.516052 5.075228 0.229762 0.356666 0.35657 0.748798 -2.937772 -0.500288 1.601954 -0.83553 -2.98 0 1.706587 -1.134778 1.021095 -2.978815 6
+2.488746 2.007018 27.562015 27.562031 8.383453 4.471175 0.429046 0.633531 0.443599 0.820658 -2.693513 -0.076445 0.241442 -2.375626 -2.7 0 0.26539 -0.152856 0.44547 -2.7 6
+2.750897 1.595417 21.335246 21.940073 8.697397 4.638612 0.406763 0.59888 0.397263 0.754799 -2.321006 -0.473983 1.615343 -0.231681 -2.36 0 1.481742 -1.675615 1.13 -2.352753 6
+2.771916 2.336509 33.367564 35.205357 7.105782 3.78975 0.556398 0.696037 0.385255 0.77051 -1.455568 -2.149952 0.528491 1.222875 -4.17 0 3.010561 -2.420128 1.45 -4.145597 6
+2.863924 1.403115 20.418205 23.19574 6.613165 3.527021 0.314873 0.365551 0.379846 0.759692 -2.807602 -0.301435 1.258562 -1.247604 -2.83 0 0.622245 -2.488244 0.785902 -2.824528 6
+3.499723 0.647872 8.450154 8.450063 9.121799 5.212457 0.161219 0.236884 0.250805 0.764955 -1.42237 -0.210107 0.682886 -0.529378 -1.44 0 0.702726 -0.538766 0.93538 -1.439436 6
+2.481987 1.885957 20.041463 20.041463 9.81827 5.236411 0.392811 0.646243 0.170306 0.340613 -2.534992 -0.059605 0.193065 -2.282322 -2.54 0 0.200269 -0.14877 0.39175 -2.539945 6
+2.7281 2.72371 29.354065 29.354065 8.393531 4.47655 0.708787 1.120373 0.13764 0.27528 -3.692913 -0.178812 0.38045 -3.13365 -3.71 0 0.875874 0.776222 0.790879 -3.712093 6
+2.860082 3.086341 33.787168 33.787168 8.489528 4.527748 0.611679 1.032101 0.176977 0.353954 -5.103845 -0.405524 1.112997 -3.585325 -5.14 0 1.640098 0.221375 0.848843 -5.141526 6
+2.74084 3.48734 37.234847 37.234847 8.900114 4.746728 0.882435 1.394592 0.139209 0.278417 -4.946281 -0.148818 0.365057 -4.432406 -4.96 0 0.661935 0.348147 0.582714 -4.961306 6
+3.196291 0.544323 7.1326 7.1326 10.228708 5.455311 0.137518 0.22593 0.5 1 -0.896473 -0.044291 0.162232 -0.68995 -0.9 0 0.122838 -0.22601 0.431425 -0.899702 6
+2.505979 1.975299 27.206789 27.206789 8.679625 4.629134 0.421378 0.640107 0.5 1 -2.541799 -0.219415 0.733381 -1.589003 -2.56 0 0.705845 -0.68714 0.694608 -2.559307 6
+2.933872 1.8632 25.565138 25.565138 8.775431 4.68023 0.373601 0.570968 0.5 1 -3.203773 -0.198262 0.683779 -2.321732 -3.22 0 0.608587 -0.75071 0.558572 -3.219176 6
+3.199978 2.230909 30.879991 30.879991 8.55919 4.564902 0.424667 0.640054 0.5 1 -4.485793 -0.293129 0.990148 -3.202516 -4.51 0 0.928602 -0.98187 0.597133 -4.509025 6
+2.493879 1.793835 17.641302 19.60545 8.604593 4.589611 0.48 0.8 0.18533 0.277995 -2.022754 0.039608 -0.183611 -2.245972 -2.02 0 -0.056517 0.439144 0.456 -2.020038 6
+2.594662 2.523567 27.724393 27.724393 7.51586 4.908879 0.631438 0.886485 0.18517 0.419307 -3.352734 -0.254664 0.640819 -2.830487 -3.380243 0 1.242722 0.134111 0.635059 -3.365898 6
diff --git a/src/force/eam.cuh b/src/force/eam.cuh
@@ -18,7 +18,7 @@
 #include "utilities/gpu_vector.cuh"
 #include <stdio.h>
 
-#define MAX_NUM_ELEMENTS_EAM 10
+#define MAX_NUM_ELEMENTS_EAM 18
 
 struct EAM2004Zhou {
   double re_inv[MAX_NUM_ELEMENTS_EAM];