{"id":170931,"date":"2019-03-26T14:51:21","date_gmt":"2019-03-26T06:51:21","guid":{"rendered":"\/\/m.iemloyee.com\/?p=170931"},"modified":"2020-01-08T20:55:12","modified_gmt":"2020-01-08T12:55:12","slug":"lammps%e5%88%86%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%e6%a8%a1%e6%8b%9f%e6%8a%80%e6%9c%af%e4%b8%8e%e5%ba%94%e7%94%a8%e7%ba%bf%e4%b8%8a%e5%9f%b9%e8%ae%ad%e7%8f%ad-%e6%97%b6%e9%95%bf%e4%b8%89%e5%a4%a9","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=170931","title":{"rendered":"\u60f3\u8981\u7cfb\u7edf\u5b66\u4e60LAMMPS\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u6280\u672f\u4e0e\u5e94\u7528\uff1f\u770b\u8fd9\u5957\u89c6\u9891"},"content":{"rendered":"

\u6536\u5230\u90e8\u5206\u5ba2\u6237\u5173\u4e8e\u7cfb\u7edf\u5b66\u4e60\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u9700\u6c42\uff0c\u7ecf\u4e0e\u79d1\u6280\u987e\u95ee\u4f59\u8001\u5e08\u6c9f\u901a\u786e\u5b9a\uff0c\u6750\u6599\u4ebaAPP\u4e3e\u529e\u4e86\u4e00\u4e2aLAMMPS\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u6280\u672f\u4e0e\u5e94\u7528\u7ebf\u4e0a\u57f9\u8bad\u73ed\u3002\u76ee\u524d\uff0c\u57f9\u8bad\u73ed\u7684\u6240\u6709\u89c6\u9891\u5747\u5df2\u526a\u8f91\u4e0a\u7ebf\u4e8eAPP<\/p>\n

\u8bfe\u7a0b\u5185\u5bb9<\/strong><\/p>\n

\u6574\u5957\u5185\u5bb9\u5206\u4e3a\u4e09\u4e2a\u72ec\u7acb\u7684\u7cfb\u5217\u8bfe\uff0c\u6bcf\u4e2a\u7cfb\u5217\u8bfe\u5206\u4e3a\u4e0a\u4e0b\u4e24\u8282\u3002<\/p>\n

\u7cfb\u5217\u8bfe\u4e00(\u4e0a)<\/p>\n

**LAMMPS \u57fa\u7840\u7cbe\u89e3**
\n \u7ed3\u5408Lammps in\u6587\u4ef6\u4e2d\u5404\u547d\u4ee4\u638c\u63e1<\/p>\n

1. \u5206\u5b50\u52a8\u529b\u5b66\u57fa\u7840\u7406\u8bba
\n – 1.1 \u5206\u5b50\u52a8\u529b\u5b66\u57fa\u672c\u539f\u7406\uff1a\u5206\u5b50\u8fd0\u52a8\u8bba
\n – 1.2 \u5404\u79cd\u52bf\u51fd\u6570\u8be6\u89e3\uff1a\u505a\u6a21\u62df\u65f6\u5982\u4f55\u9009\u62e9\u9002\u5408\u81ea\u5df1\u7684\u52bf\u51fd\u6570
\n – 1.3 \u5206\u5b50\u52a8\u529b\u5b66\u5173\u952e\u6280\u672f\uff1a\u5206\u5b50\u52a8\u529b\u5b66\u7684\u4e3b\u8981\u7b97\u6cd5\u4ecb\u7ecd\uff0c\u65f6\u95f4\u79ef\u5206\u65b9\u6cd5
\n – 1.4 \u5206\u5b50\u6a21\u62df\u6761\u4ef6\u548c\u73af\u5883\u7684\u63a7\u5236\uff1a\u7cfb\u7efc\u7684\u9009\u62e9
\n – 1.5 \u5206\u5b50\u6a21\u62df\u52a0\u901f\u65b9\u6cd5\uff1a\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6\uff0c\u5e76\u884c\u8ba1\u7b97\uff0cGPU\u52a0\u901f
\n – 1.6 \u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u6d41\u7a0b\u8be6\u89e3\uff1a\u5efa\u6a21 > \u80fd\u91cf\u6700\u5c0f\u5316 > \u6a21\u62df > \u7ed3\u679c\u5206\u6790<\/p>\n

\u7cfb\u5217\u8bfe\u4e00(\u4e0b)<\/p>\n

**Linux\u9ad8\u6027\u80fd\u8ba1\u7b97\u5165\u95e8 + Lammps\u8f6f\u4ef6\u5b9a\u5236\u5316\u5b89\u88c5**<\/p>\n

2. Linux\u9ad8\u6027\u80fd\u8ba1\u7b97\u5165\u95e8
\n – 2.1 Linux\uff08CentOS\uff09\u7cfb\u7edf\u5b89\u88c5\uff08\u7269\u7406\u673a\u6216\u865a\u62df\u673a\uff09
\n – 2.2 WinSCP, XShell\u8fdc\u7a0b\u8f6f\u4ef6\u5b89\u88c5\u914d\u7f6e\u8be6\u89e3
\n – 2.3 \u719f\u7ec3\u638c\u63e1\u79d1\u5b66\u8ba1\u7b97\u5e38\u7528Linux\u547d\u4ee4
\n – 2.4 \u5b66\u4e60Linux\u8f6f\u4ef6\u7f16\u8bd1\u5b89\u88c5\u65b9\u6cd5\uff0c\u8ba4\u8bc6makefile\u6587\u4ef6
\n – 2.5 \u638c\u63e1\u5728Linux\u670d\u52a1\u5668\u4e0a\u5b89\u88c5\u5e76\u884c\u8ba1\u7b97\u8f6f\u4ef6openmpi\uff0c\u6570\u5b66\u8ba1\u7b97\u5e93fftw\u7b49
\n – 2.6 \u638c\u63e1\u5728Linux\u670d\u52a1\u5668\u4e0a\u5b89\u88c5Torque Pbs\u4efb\u52a1\u7ba1\u7406\u6392\u961f\u8f6f\u4ef6\uff0c\u79d1\u5b66\u7ba1\u7406\u8ba1\u7b97\u4efb\u52a1<\/p>\n

3. Lammps\u8f6f\u4ef6\u5b9a\u5236\u5316\u5b89\u88c5
\n – 3.1 Lammps\u8f6f\u4ef6\u5b89\u88c5\u57fa\u672c\u65b9\u6cd5\u4ecb\u7ecd
\n – 3.2 Lammps\u8f6f\u4ef6\u5b89\u88c5\u6269\u5c55\u5305\u4ecb\u7ecd-\u6839\u636e\u81ea\u5df1\u8ba1\u7b97\u4f53\u7cfb\u8fdb\u884c\u5b9a\u5236\u5316\u5b89\u88c5
\n – 3.3 \u5e76\u884c\u7248Lammps\uff0cGPU\u52a0\u901f\u7248Lammps\u7f16\u8bd1\u5b89\u88c5\u65b9\u6cd5
\n \u5b9e\u4f8b\u64cd\u4f5c\uff1a\u7f16\u8bd1\u5f97\u5230\u81ea\u5df1\u7684\u5e76\u884c\u7248Lammps\u8ba1\u7b97\u7a0b\u5e8f<\/p>\n

\u7cfb\u5217\u8bfe\u4e8c(\u4e0a)<\/p>\n

**LAMMPS \u6a21\u62df\u53c2\u6570\u8be6\u89e3**
\n – 4.1 Lammps\u8ba1\u7b97\u6240\u9700\u8f93\u5165\/\u8f93\u51fa\u6587\u4ef6\u6784\u5efa\u548c\u5e38\u7528\u547d\u4ee4\u8be6\u89e3\uff08in\u6587\u4ef6\uff0cdata\u6587\u4ef6\uff0clammpstrj \u6587\u4ef6\u7ed3\u6784\u53ca\u683c\u5f0f\uff09
\n – 4.2 Lammps\u8ba1\u7b97\u6d41\u7a0b\u63a7\u5236\uff08\u5982\u4f55\u81ea\u7531\u5730\u9ad8\u5ea6\u81ea\u5b9a\u4e49\u8ba1\u7b97\u6d41\u7a0b\u53ca\u65bd\u52a0\u5404\u79cd\u5916\u754c\u6761\u4ef6\uff09
\n – 4.3 Lammps\u529b\u573a\u52bf\u51fd\u6570\u8be6\u89e3\u548c\u53c2\u6570\u8bf4\u660e\uff08\u5982\u4f55\u9488\u5bf9\u7279\u5b9a\u8ba1\u7b97\u4f53\u7cfb\u5206\u6790\uff0c\u51c6\u786e\u9009\u62e9\u529b\u573a\uff09
\n – 4.4 Lammps\u7684Windows\u7248+Linux\u4e32\u884c\/\u5e76\u884c\u7248\u7f16\u8bd1\u5b89\u88c5\u5b9a\u5236Lammps\u683c\u5f0fNotepad++\u7f16\u8f91\u5668\uff08\u9ad8\u4eaeLammps\u6587\u4ef6\u5173\u952e\u8bcd\uff0c\u8ba9Lammps\u6587\u4ef6\u66f4\u6e05\u6670\u6613\u8bfb\uff09<\/p>\n

\u7cfb\u5217\u8bfe\u4e8c(\u4e0b)<\/p>\n

**LAMMPS \u6a21\u62df\u5165\u95e8\u5b9e\u8df5**
\n – 5.1 \u7ed3\u6784\u5f1b\u8c6b
\n – 5.2 \u53ef\u89c6\u5316\u5feb\u7167
\n – 5.3 \u4f53\u7cfb\u80fd\u91cf\u6570\u636e\u8ba1\u7b97\uff08\u539f\u5b50\u53d7\u529b\uff1b\u4f53\u7cfb\u603b\u80fd\u3001\u52a8\u80fd\u3001\u52bf\u80fd\u3001\u6e29\u5ea6\uff1b\u7279\u5b9a\u5c40\u90e8\u539f\u5b50group\u80fd\u91cf\u3001\u6e29\u5ea6\u7b49\uff09
\n – 5.4 \u5747\u65b9\u5dee\u4f4d\u79fb\uff08msd\uff09\u8ba1\u7b97
\n – 5.5 \u5f84\u5411\u5206\u5e03\uff08rdf\uff09\u8ba1\u7b97
\n – 5.6 \u6269\u6563\u7cfb\u6570\u8ba1\u7b97
\n – 5.7 \u70ed\u5bfc\u7387\u8ba1\u7b97
\n \u5b9e\u4f8b\u64cd\u4f5c\uff1a\u5b66\u5458\u7ed3\u5408\u81ea\u5df1\u7684\u7814\u7a76\u8bfe\u9898\uff0c\u9009\u62e9\u5951\u5408\u7684\u4f8b\u5b50\u8fdb\u884c\u6a21\u62df<\/p>\n

\u7cfb\u5217\u8bfe\u4e09(\u4e0a)<\/p>\n

**LAMMPS \u8fdb\u9636\u5efa\u6a21**
\n – 6.1 \u4f7f\u7528\u8f6f\u4ef6\u4ee5\u53caLammps\u81ea\u6709\u547d\u4ee4\u6784\u5efa\u5404\u79cd\u4f53\u7cfb\u8fdb\u9636\u6a21\u62df\u6a21\u578b(\u6df7\u5408\u6eb6\u6db2\u6a21\u578b\uff0c\u56fa\u6db2\u6df7\u5408\u6a21\u578b\uff0c\u754c\u9762\u6a21\u578b\u7b49)
\n – 6.2 \u5404\u79cd\u683c\u5f0f\u7ed3\u6784\u6587\u4ef6\u8f6c\u5316\u4e3aLammps\u8981\u6c42data\u6587\u4ef6\u683c\u5f0f\u65b9\u6cd5
\n – 6.3 \u5982\u4f55\u5bfb\u627e\u529b\u573a\u53c2\u6570\uff0c\u5e76\u5bfc\u5165\u81ea\u5df1\u7684Lammps in\u6587\u4ef6
\n \u5b9e\u4f8b\u64cd\u4f5c\uff1a\u5b66\u5458\u7ed3\u5408\u81ea\u5df1\u7684\u7814\u7a76\u8bfe\u9898\u8bbe\u8ba1\u81ea\u5df1\u7684\u6a21\u62df\u6a21\u578b\uff0c\u5e76\u5b8c\u6210\u5efa\u6a21<\/p>\n

\u7cfb\u5217\u8bfe\u4e09(\u4e0b)
\n **Lammps \u8fdb\u9636\u6a21\u62df\u6d41\u7a0b\u8bbe\u8ba1\u53ca\u540e\u5904\u7406\/\u6570\u636e\u5206\u6790\u65b9\u6cd5
\n 7.1 \u5982\u4f55\u8bbe\u8ba1\u5408\u7406\u7684\u6a21\u62df\u8ba1\u7b97\u6d41\u7a0b\uff0c\u5e76\u5199\u6210Lammps in\u6587\u4ef6
\n 7.2 \u5982\u4f55\u9009\u62e9\u9700\u8981\u8ba1\u7b97\u548c\u5bfc\u51fa\u7684\u76f8\u5173\u4f53\u7cfb\u6027\u8d28
\n 7.3 \u5bfc\u51fa\u5b9e\u65f6\u6a21\u62df\u7ed3\u6784\u56fe\u7247\u548c\u52a8\u6001\u8f68\u8ff9
\n 7.4 \u7528Materials Studio\uff0cVMD\uff0cVESTA\u7b49\u7ed3\u6784\u663e\u793a\u8f6f\u4ef6\u505a\u51fa\u6f02\u4eae\u7684\u7ed3\u6784\u56fe\u7247\u548c\u89c6\u9891
\n 7.5 \u4f53\u7cfb\u52a8\u529b\u5b66\u7279\u6027\u5206\u6790\uff08\u5747\u65b9\u5dee\u4f4d\u79fb\uff08MSD\uff09\uff0c\u7ed3\u5408Origin\u8f6f\u4ef6\u8ba1\u7b97\u6269\u6563\u7cfb\u6570\u7b49\uff09
\n 7.6 \u4f53\u7cfb\u7ed3\u6784\u7279\u5f81\u6570\u636e\u5206\u6790\uff08\u7ed3\u5408VMD\u8f6f\u4ef6\uff0c\u8fdb\u884c\u539f\u5b50\u5bc6\u5ea6\u5206\u5e03\u5206\u6790\uff08Density profile\uff09\uff0c\u8ba1\u7b97\u5f84\u5411\u5206\u5e03\u51fd\u6570\uff08RDF\uff09\uff0c\u5b66\u4f1a\u4f7f\u7528VMD\u4e2dTcl\u8bed\u8a00\u6279\u91cf\u5904\u7406\u5206\u6790\u6570\u636e\uff09
\n \u7ed3\u5408\u4f8b\u7a0b\uff1a”\u4e8c\u7ef4\u6750\u6599\u754c\u9762\u79bb\u5b50\u6269\u6563\/\u79bb\u5b50\u8fc7\u6ee4\u7814\u7a76”<\/p>\n

\u57f9\u8bad\u4ef7\u683c<\/strong><\/p>\n\n\n\n\n\n\n\n
\u7c7b\u522b<\/td>\n\u4ef7\u683c<\/td>\n<\/tr>\n
\u7cfb\u5217\u4e00<\/td>\n499\u5143<\/td>\n<\/tr>\n
\u7cfb\u5217\u4e8c<\/td>\n599\u5143<\/td>\n<\/tr>\n
\u7cfb\u5217\u4e09<\/td>\n599\u5143<\/td>\n<\/tr>\n
\u5168\u5957<\/td>\n1499\u5143<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

\u57f9\u8bad\u8bb2\u5e08<\/strong><\/p>\n

\u4f59\u8001\u5e08\uff0c\u56fd\u5185985\u9ad8\u6821\u535a\u58eb\u6bd5\u4e1a\uff0c\u73b0\u8bbf\u5b66\u4e8e\u6cd5\u56fd\u8457\u540d\u6750\u6599\u7814\u7a76\u7ec4\u3002\u4f59\u8001\u5e08\u66fe\u62c5\u4efb\u9762\u5411\u672c\u79d1\u751f\u7684\u5206\u5b50\u52a8\u529b\u5b66\u8bfe\u7a0b\u8bb2\u5e08\uff0c\u4ee5\u53ca\u672c\u79d1\u751f\u5c0f\u7ec4\u8bfe\u5916\u79d1\u7814\u5b9e\u8df5\u8f85\u5bfc\u6559\u5e08\uff0c\u81ea2017\u5e74\u8d77\u62c5\u4efb\u6750\u6599\u4eba\u6750\u6599\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\uff0c\u5e76\u62c5\u4efb\u5206\u5b50\u52a8\u529b\u5b661\u5bf91\u57f9\u8bad\u8bb2\u5e08\u3002<\/p>\n

APP\u4e0b\u8f7d<\/strong><\/p>\n

\u5b89\u5353\u7cfb\u7edf\u624b\u673a\u8bf7\u626b\u63cf\u4ee5\u4e0b\u4e8c\u7ef4\u7801\uff0c\u8fdb\u5165\u5e94\u7528\u5b9d\u4e0b\u8f7d\uff08\u4e5f\u53ef\u4ee5\u5728\u767e\u5ea6\u624b\u673a\u52a9\u624b\u3001\u8c4c\u8c46\u835a\u7b49\u5e94\u7528\u5546\u5e97\u641c\u7d22”\u6750\u6599\u4eba”\uff0c\u6216\u8005\u70b9\u51fb\u539f\u6587\u94fe\u63a5\u8fdb\u5165app\u4e0b\u8f7d\u5730\u5740\uff09\uff08ios\u7248\u8bf7\u5728\u82f9\u679c\u5e94\u7528\u5546\u5e97\u641c\u7d22\uff09<\/p>\n

<\/p>\n

\u53d1\u7968\u5f00\u5177\uff1a<\/p>\n

\u8bf7\u5728\u201c\u6211\u7684\u201d\u2014\u2014\u201c\u4f59\u989d\u7ba1\u7406\u201d\u2014\u2014\u201c\u7533\u8bf7\u5f00\u7968\u201d\u4e2d\u7533\u8bf7<\/p>\n

\uff08\u9ed8\u8ba4\u5f00\u5177\u7535\u5b50\u53d1\u7968\uff0c\u7eb8\u8d28\u53d1\u7968\u9700\u81ea\u5df1\u627f\u62c5\u90ae\u8d39\uff09<\/p>\n

\u9000\u8d27\u8bf4\u660e\uff1a<\/p>\n

\u56e0\u865a\u62df\u4ea7\u54c1\u7279\u6b8a\u6027\uff0c\u8bfe\u7a0b\u4e00\u7ecf\u8d2d\u4e70\u4e0d\u63d0\u4f9b\u9000\u8bfe\u670d\u52a1\uff0c\u8bf7\u8c28\u614e\u8d2d\u4e70\u3002<\/p>\n

\u8054\u7cfb\u65b9\u5f0f\uff1a<\/p>\n

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\"\"<\/p>\n","protected":false},"excerpt":{"rendered":"

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