{"id":882,"date":"2020-12-07T13:54:19","date_gmt":"2020-12-07T05:54:19","guid":{"rendered":"http:\/\/222.199.197.162\/?page_id=882"},"modified":"2020-12-07T13:54:19","modified_gmt":"2020-12-07T05:54:19","slug":"oss","status":"publish","type":"page","link":"http:\/\/ercis.ustb.edu.cn\/?page_id=882","title":{"rendered":"\u5f00\u6e90\u8f6f\u4ef6"},"content":{"rendered":"

MISA\u7cfb\u5217\u8f6f\u4ef6<\/h1>\n

\u5317\u4eac\u79d1\u6280\u5927\u5b66\u667a\u80fd\u8d85\u7b97\u878d\u5408\u5e94\u7528\u6280\u672f\u56e2\u961f\u81ea\u4e3b\u7814\u53d1\u4e86\u7528\u4e8e\u6838\u53cd\u5e94\u5806\u7ed3\u6784\u6750\u6599\u8f90\u7167\u635f\u4f24\u6a21\u62df\u7814\u7a76\u7684\u591a\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u96c6\u2014\u2014MISA\uff0c\u5305\u62ec\uff1a\u5927\u89c4\u6a21\u5e76\u884c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6MISA-MD\uff0c\u5927\u89c4\u6a21\u5e76\u884c\u539f\u5b50\u52a8\u529b\u5b66\u8499\u7279\u5361\u6d1b\u6a21\u62df\u8f6f\u4ef6MISA-AKMC\uff0c\u5e76\u884c\u968f\u673a\u56e2\u7c07\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6MISA-SCD\uff0c\u4f4d\u9519\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6MISA-DD\u3002\u5176\u4e2d\uff0cMISA-MD\u3001MISA-AKMC\u3001MISA-SCD\u5df2\u5f00\u6e90\u3002<\/p>\n

 <\/p>\n

MISA-MD \u00a0https:\/\/github.com\/misa-md<\/a><\/h3>\n

MISA-MD\u5c5e\u4e8eMISA\u7cfb\u5217\u8f6f\u4ef6\u4e2d\u7684\u539f\u5b50\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u3002MISA-MD\u57fa\u4e8e\u725b\u987f\u8fd0\u52a8\u65b9\u7a0b\uff0c\u4ece\u539f\u5b50\u5c3a\u5ea6\u4e0a\u8ffd\u8e2a\u539f\u5b50\u7684\u4f4d\u7f6e\u3001\u901f\u5ea6\u7b49\u72b6\u6001\u3002\u91c7\u7528EAM\u52bf\u51fd\u6570\u8ba1\u7b97\u539f\u5b50\u53d7\u529b\uff0c\u533a\u57df\u5e76\u884c\u7684\u65b9\u5f0f\u8fdb\u884c\u5e76\u884c\u6c42\u89e3\uff0c\u53ef\u5927\u89c4\u6a21\u5e76\u884c\u4e14\u5e76\u884c\u53ef\u6269\u5c55\u6027\u5f3a\u3002\u8f6f\u4ef6\u8f93\u5165\u4e2d\u53ef\u8bbe\u7f6e\u6a21\u62df\u7a7a\u95f4\u5927\u5c0f\u3001\u4f53\u7cfb\u6e29\u5ea6\u3001\u5408\u91d1\u6bd4\u4f8b\u3001PKA\u80fd\u91cf\u5927\u5c0f\u3001PKA\u65b9\u5411\u7b49\u53c2\u6570\uff0c\u4ee5\u5bf9\u91d1\u5c5e\u6750\u6599\u7ea7\u8054\u78b0\u649e\u8fc7\u7a0b\u8fdb\u884c\u6a21\u62df\uff0c\u5728\u6b64\u57fa\u7840\u4e0a\u5206\u6790\u4f53\u7cfb\u6e29\u5ea6\u3001\u5408\u91d1\u5143\u7d20\u6bd4\u4f8b\u3001PKA\u80fd\u91cf\u7b49\u5bf9\u6750\u6599\u6f14\u5316\u884c\u4e3a\u7684\u5f71\u54cd\u3002MISA-MD\u5bf9\u529f\u80fd\u8fdb\u884c\u6269\u5c55\uff0c\u53ef\u4ee5\u5b8c\u6210\u591a\u6b21\u7ea7\u8054\u78b0\u649e\u81ea\u52a8\u6a21\u62df\u3001\u7f3a\u9677\u81ea\u52a8\u7edf\u8ba1\u5206\u6790\u529f\u80fd\u3002\u00a0MISA-MD \u7a0b\u5e8f\u91c7\u7528\u81ea\u4e3b\u8bbe\u8ba1\u7684\u201c\u9762\u5411\u4e07\u4ebf\u7c92\u5b50\u7684\u6570\u636e\u5b58\u50a8\u4e0e\u7d22\u5f15\u7b97\u6cd5\u201d\uff0c\u5728\u795e\u5a01\u2022\u592a\u6e56\u4e4b\u5149\u4e0a\u5b9e\u73b0\u4e863.02*10\u00b9\u00b3\uff08302\u5343\u4ebf\uff09\u539f\u5b50\u6570\u7684\u6a21\u62df\u89c4\u6a21\uff0c\u76f8\u5bf9\u4e8e\u7ecf\u5178\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6lammps\uff0cMISA-MD\u5728\u5929\u6cb32\u53f7\u4e0a\uff0c\u5185\u5b58\u8282\u7701\u7ea6\u8d85\u8fc7 60%<\/strong>\uff0c\u8ba1\u7b97\u6027\u80fd\u63d0\u5347\u7ea6\u00a010%\uff5e20%<\/strong>\u3002 \u6b64\u5916\uff0cMISA-MD \u8fd8\u63d0\u4f9b\u4e86\u591a\u5e73\u53f0\u8ba1\u7b97\u652f\u6301\uff0c\u76ee\u524d MISA-MD \u652f\u6301\u591a\u6b3e\u56fd\u4ea7\u8d85\u7b97\u7cfb\u7edf\uff0c\u5305\u62ec\u7eafCPU\u67b6\u6784\u3001GPU\/DCU\u52a0\u901f\u5361\u3001\u795e\u5a01\u4ece\u6838\u3002<\/p>\n

 <\/p>\n

MISA-AKMC \u00a0https:\/\/github.com\/misa-kmc<\/a><\/h3>\n

MISA-AKMC \u662f\u4e00\u6b3e\u5f00\u6e90\u7684\u9762\u5411\u6750\u6599\u6a21\u62df\u7684\u5e76\u884c\u52a8\u529b\u5b66\u8499\u7279\u5361\u6d1b\u6a21\u62df\u6846\u67b6\uff0c\u5c5e\u4e8eMISA\u7cfb\u5217\u8f6f\u4ef6\u4e2d\u7684\u539f\u5b50\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u3002\u91c7\u7528\u9ad8\u6548\u7684sub-lattice \u5e76\u884c\u7b97\u6cd5\u548c\u4f18\u5316\u7684\u901a\u4fe1\u7b56\u7565, \u5e76\u652f\u6301\u81ea\u5b9a\u4e49\u6c42\u89e3\u6a21\u578b\u3002\u5176\u5185\u7f6e\u7684\u95f4\u9699-\u7a7a\u4f4d\u6f14\u5316\u6a21\u578b\uff0c\u53ef\u6a21\u62df\u91d1\u5c5e\u6750\u6599\u7684\u957f\u65f6\u95f4\u6f14\u5316\u884c\u4e3a\uff0c\u5e76\u53ef\u4e0e MISA-MD \u8f6f\u4ef6\u6df1\u5ea6\u8026\u5408\uff0c\u5b8c\u6210\u7ea7\u8054\u9000\u706b\u6a21\u62df\u3002<\/p>\n

 <\/p>\n

MISA-SCD \u00a0https:\/\/github.com\/MISA-SCD<\/a><\/h3>\n

MISA-SCD\u662f\u4e00\u6b3e\u7528\u4e8e\u6750\u6599\u8f90\u7167\u7f3a\u9677\u957f\u65f6\u6f14\u5316\u7684=\u6a21\u62df\u7684\u8f6f\u4ef6\uff0c\u5c5e\u4e8eMISA\u7cfb\u5217\u8f6f\u4ef6\u4e2d\u7684\u4ecb\u89c2\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u3002MISA-SCD\u57fa\u4e8e\u7a7a\u95f4\u5206\u8fa8\u968f\u673a\u56e2\u7c07\u52a8\u529b\u5b66\uff08SRSCD\uff09\u65b9\u6cd5\u5efa\u6a21\uff0c\u5c06\u6709\u9650\u7684\u6a21\u62df\u4f53\u79ef\u5212\u5206\u4e3a\u5747\u5300\u7684\u5c0f\u4f53\u79ef\u5143\uff0c\u7f3a\u9677\u5728\u4f53\u79ef\u5143\u4e2d\u5747\u5300\u5206\u5e03\uff0c\u7f3a\u9677\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u89c6\u4e3a\u4e00\u4e2a\u4e2a\u53cd\u5e94\uff0c\u5229\u7528KMC\u76f4\u63a5\u6cd5\u5728\u4f53\u79ef\u5143\u4e2d\u9009\u62e9\u53cd\u5e94\u5e76\u53d1\u751f\u53cd\u5e94\uff0c\u91c7\u7528\u540c\u6b65\u5e76\u884cKMC\u7b97\u6cd5\uff08SPKMC\uff09\u8fdb\u884c\u8fdb\u7a0b\u95f4\u7684\u65f6\u95f4\u540c\u6b65\u3002MISA-SCD\u53ef\u7528\u4e8e\u6a21\u62df\u591a\u5143\u4f53\u7cfb\u5728\u7535\u5b50\u8f90\u7167\u548c\u4e2d\u5b50\u8f90\u7167\u4e0b\u7684\u7f3a\u9677\u6ce8\u5165\u3001\u7f3a\u9677\u805a\u96c6\u3001\u6269\u6563\u3001\u5206\u89e3\u3001\u6e6e\u706d\u7b49\u957f\u65f6\u6f14\u5316\u884c\u4e3a\u4ee5\u53ca\u9000\u706b\u884c\u4e3a\uff0c\u53ef\u4ee5\u83b7\u5f97\u7f3a\u9677\u56e2\u7c07\u7684\u5c3a\u5bf8\u548c\u6570\u5bc6\u5ea6\u5728\u4e0d\u540c\u65f6\u523b\u7684\u5206\u5e03\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

MISA\u7cfb\u5217\u8f6f\u4ef6 \u5317\u4eac\u79d1\u6280\u5927\u5b66\u667a\u80fd\u8d85\u7b97\u878d\u5408\u5e94\u7528\u6280\u672f\u56e2\u961f\u81ea\u4e3b\u7814\u53d1\u4e86\u7528\u4e8e\u6838\u53cd\u5e94\u5806\u7ed3\u6784\u6750\u6599\u8f90\u7167\u635f\u4f24\u6a21\u62df\u7814\u7a76\u7684\u591a\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u96c6\u2014\u2014MISA\uff0c\u5305\u62ec\uff1a\u5927\u89c4\u6a21\u5e76\u884c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6MISA-MD\uff0c\u5927\u89c4\u6a21\u5e76\u884c\u539f\u5b50\u52a8\u529b\u5b66\u8499\u7279\u5361\u6d1b\u6a21\u62df\u8f6f\u4ef6MISA-AKMC\uff0c\u5e76\u884c\u968f\u673a\u56e2\u7c07\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6MISA-SCD\uff0c\u4f4d\u9519\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6MISA-DD\u3002\u5176\u4e2d\uff0cMISA-MD\u3001MISA-AKMC\u3001MISA-SCD\u5df2\u5f00\u6e90\u3002   MISA-MD \u00a0https:\/\/github.com\/misa-md MISA-MD\u5c5e\u4e8eMISA\u7cfb\u5217\u8f6f\u4ef6\u4e2d\u7684\u539f\u5b50\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u3002MISA-MD\u57fa\u4e8e\u725b\u987f\u8fd0\u52a8\u65b9\u7a0b\uff0c\u4ece\u539f\u5b50\u5c3a\u5ea6\u4e0a\u8ffd\u8e2a\u539f\u5b50\u7684\u4f4d\u7f6e\u3001\u901f\u5ea6\u7b49\u72b6\u6001\u3002\u91c7\u7528EAM\u52bf\u51fd\u6570\u8ba1\u7b97\u539f\u5b50\u53d7\u529b\uff0c\u533a\u57df\u5e76\u884c\u7684\u65b9\u5f0f\u8fdb\u884c\u5e76\u884c\u6c42\u89e3\uff0c\u53ef\u5927\u89c4\u6a21\u5e76\u884c\u4e14\u5e76\u884c\u53ef\u6269\u5c55\u6027\u5f3a\u3002\u8f6f\u4ef6\u8f93\u5165\u4e2d\u53ef\u8bbe\u7f6e\u6a21\u62df\u7a7a\u95f4\u5927\u5c0f\u3001\u4f53\u7cfb\u6e29\u5ea6\u3001\u5408\u91d1\u6bd4\u4f8b\u3001PKA\u80fd\u91cf\u5927\u5c0f\u3001PKA\u65b9\u5411\u7b49\u53c2\u6570\uff0c\u4ee5\u5bf9\u91d1\u5c5e\u6750\u6599\u7ea7\u8054\u78b0\u649e\u8fc7\u7a0b\u8fdb\u884c\u6a21\u62df\uff0c\u5728\u6b64\u57fa\u7840\u4e0a\u5206\u6790\u4f53\u7cfb\u6e29\u5ea6\u3001\u5408\u91d1\u5143\u7d20\u6bd4\u4f8b\u3001PKA\u80fd\u91cf\u7b49\u5bf9\u6750\u6599\u6f14\u5316\u884c\u4e3a\u7684\u5f71\u54cd\u3002MISA-MD\u5bf9\u529f\u80fd\u8fdb\u884c\u6269\u5c55\uff0c\u53ef\u4ee5\u5b8c\u6210\u591a\u6b21\u7ea7\u8054\u78b0\u649e\u81ea\u52a8\u6a21\u62df\u3001\u7f3a\u9677\u81ea\u52a8\u7edf\u8ba1\u5206\u6790\u529f\u80fd\u3002\u00a0MISA-MD \u7a0b\u5e8f\u91c7\u7528\u81ea\u4e3b\u8bbe\u8ba1\u7684\u201c\u9762\u5411\u4e07\u4ebf\u7c92\u5b50\u7684\u6570\u636e\u5b58\u50a8\u4e0e\u7d22\u5f15\u7b97\u6cd5\u201d\uff0c\u5728\u795e\u5a01\u2022\u592a\u6e56\u4e4b\u5149\u4e0a\u5b9e\u73b0\u4e863.02*10\u00b9\u00b3\uff08302\u5343\u4ebf\uff09\u539f\u5b50\u6570\u7684\u6a21\u62df\u89c4\u6a21\uff0c\u76f8\u5bf9\u4e8e\u7ecf\u5178\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6lammps\uff0cMISA-MD\u5728\u5929\u6cb32\u53f7\u4e0a\uff0c\u5185\u5b58\u8282\u7701\u7ea6\u8d85\u8fc7 60%\uff0c\u8ba1\u7b97\u6027\u80fd\u63d0\u5347\u7ea6\u00a010%\uff5e20%\u3002 \u6b64\u5916\uff0cMISA-MD \u8fd8\u63d0\u4f9b\u4e86\u591a\u5e73\u53f0\u8ba1\u7b97\u652f\u6301\uff0c\u76ee\u524d MISA-MD \u652f\u6301\u591a\u6b3e\u56fd\u4ea7\u8d85\u7b97\u7cfb\u7edf\uff0c\u5305\u62ec\u7eafCPU\u67b6\u6784\u3001GPU\/DCU\u52a0\u901f\u5361\u3001\u795e\u5a01\u4ece\u6838\u3002   MISA-AKMC \u00a0https:\/\/github.com\/misa-kmc MISA-AKMC \u662f\u4e00\u6b3e\u5f00\u6e90\u7684\u9762\u5411\u6750\u6599\u6a21\u62df\u7684\u5e76\u884c\u52a8\u529b\u5b66\u8499\u7279\u5361\u6d1b\u6a21\u62df\u6846\u67b6\uff0c\u5c5e\u4e8eMISA\u7cfb\u5217\u8f6f\u4ef6\u4e2d\u7684\u539f\u5b50\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u3002\u91c7\u7528\u9ad8\u6548\u7684sub-lattice \u5e76\u884c\u7b97\u6cd5\u548c\u4f18\u5316\u7684\u901a\u4fe1\u7b56\u7565, \u5e76\u652f\u6301\u81ea\u5b9a\u4e49\u6c42\u89e3\u6a21\u578b\u3002\u5176\u5185\u7f6e\u7684\u95f4\u9699-\u7a7a\u4f4d\u6f14\u5316\u6a21\u578b\uff0c\u53ef\u6a21\u62df\u91d1\u5c5e\u6750\u6599\u7684\u957f\u65f6\u95f4\u6f14\u5316\u884c\u4e3a\uff0c\u5e76\u53ef\u4e0e MISA-MD \u8f6f\u4ef6\u6df1\u5ea6\u8026\u5408\uff0c\u5b8c\u6210\u7ea7\u8054\u9000\u706b\u6a21\u62df\u3002   MISA-SCD \u00a0https:\/\/github.com\/MISA-SCD MISA-SCD\u662f\u4e00\u6b3e\u7528\u4e8e\u6750\u6599\u8f90\u7167\u7f3a\u9677\u957f\u65f6\u6f14\u5316\u7684=\u6a21\u62df\u7684\u8f6f\u4ef6\uff0c\u5c5e\u4e8eMISA\u7cfb\u5217\u8f6f\u4ef6\u4e2d\u7684\u4ecb\u89c2\u5c3a\u5ea6\u6a21\u62df\u8f6f\u4ef6\u3002MISA-SCD\u57fa\u4e8e\u7a7a\u95f4\u5206\u8fa8\u968f\u673a\u56e2\u7c07\u52a8\u529b\u5b66\uff08SRSCD\uff09\u65b9\u6cd5\u5efa\u6a21\uff0c\u5c06\u6709\u9650\u7684\u6a21\u62df\u4f53\u79ef\u5212\u5206\u4e3a\u5747\u5300\u7684\u5c0f\u4f53\u79ef\u5143\uff0c\u7f3a\u9677\u5728\u4f53\u79ef\u5143\u4e2d\u5747\u5300\u5206\u5e03\uff0c\u7f3a\u9677\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u89c6\u4e3a\u4e00\u4e2a\u4e2a\u53cd\u5e94\uff0c\u5229\u7528KMC\u76f4\u63a5\u6cd5\u5728\u4f53\u79ef\u5143\u4e2d\u9009\u62e9\u53cd\u5e94\u5e76\u53d1\u751f\u53cd\u5e94\uff0c\u91c7\u7528\u540c\u6b65\u5e76\u884cKMC\u7b97\u6cd5\uff08SPKMC\uff09\u8fdb\u884c\u8fdb\u7a0b\u95f4\u7684\u65f6\u95f4\u540c\u6b65\u3002MISA-SCD\u53ef\u7528\u4e8e\u6a21\u62df\u591a\u5143\u4f53\u7cfb\u5728\u7535\u5b50\u8f90\u7167\u548c\u4e2d\u5b50\u8f90\u7167\u4e0b\u7684\u7f3a\u9677\u6ce8\u5165\u3001\u7f3a\u9677\u805a\u96c6\u3001\u6269\u6563\u3001\u5206\u89e3\u3001\u6e6e\u706d\u7b49\u957f\u65f6\u6f14\u5316\u884c\u4e3a\u4ee5\u53ca\u9000\u706b\u884c\u4e3a\uff0c\u53ef\u4ee5\u83b7\u5f97\u7f3a\u9677\u56e2\u7c07\u7684\u5c3a\u5bf8\u548c\u6570\u5bc6\u5ea6\u5728\u4e0d\u540c\u65f6\u523b\u7684\u5206\u5e03\u3002<\/p>\n","protected":false},"author":3,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"cybocfi_hide_featured_image":"","_links_to":"","_links_to_target":""},"_links":{"self":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/pages\/882"}],"collection":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=882"}],"version-history":[{"count":0,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/pages\/882\/revisions"}],"wp:attachment":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=882"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}