{"id":79547,"date":"2026-03-02T13:57:06","date_gmt":"2026-03-02T05:57:06","guid":{"rendered":"https:\/\/www.wsisp.com\/helps\/79547.html"},"modified":"2026-03-02T13:57:06","modified_gmt":"2026-03-02T05:57:06","slug":"lammps%e8%be%93%e5%85%a5%e6%96%87%e4%bb%b6in%e6%96%87%e4%bb%b6%e8%af%a6%e8%a7%a3%e5%8f%8a%e6%a1%88%e4%be%8b%e5%88%86%e6%9e%90","status":"publish","type":"post","link":"https:\/\/www.wsisp.com\/helps\/79547.html","title":{"rendered":"LAMMPS\u8f93\u5165\u6587\u4ef6(in\u6587\u4ef6)\u8be6\u89e3\u53ca\u6848\u4f8b\u5206\u6790"},"content":{"rendered":"<p>\u4f5c\u8005&#xff1a;\u6d77\u5929\u4e00\u8272y<\/p>\n<p>\u9002\u7528\u5bf9\u8c61&#xff1a;\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u521d\u5b66\u8005\u3001\u6750\u6599\u8ba1\u7b97\u7814\u7a76\u8005<\/p>\n<hr \/>\n<h3>\u4e00\u3001\u5f15\u8a00<\/h3>\n<p>LAMMPS&#xff08;Large-scale Atomic\/Molecular Massively Parallel Simulator&#xff09;\u662f\u76ee\u524d\u6750\u6599\u79d1\u5b66\u9886\u57df\u6700\u5e7f\u6cdb\u4f7f\u7528\u7684\u5f00\u6e90\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6\u4e4b\u4e00\u3002\u65e0\u8bba\u662f\u91d1\u5c5e\u6750\u6599\u3001\u805a\u5408\u7269\u3001\u751f\u7269\u5206\u5b50\u8fd8\u662f\u754c\u9762\u4f53\u7cfb&#xff0c;LAMMPS\u90fd\u80fd\u63d0\u4f9b\u5f3a\u5927\u7684\u6a21\u62df\u652f\u6301\u3002\u7136\u800c&#xff0c;\u5bf9\u4e8e\u521d\u5b66\u8005\u6765\u8bf4&#xff0c;\u7f16\u5199\u6b63\u786e\u7684\u8f93\u5165\u6587\u4ef6&#xff08;in\u6587\u4ef6&#xff09;\u5f80\u5f80\u662f\u7b2c\u4e00\u9053\u95e8\u69db\u3002<\/p>\n<h3>\u672c\u6587\u5c06\u7cfb\u7edf\u4ecb\u7ecdLAMMPS in\u6587\u4ef6\u7684\u5b8c\u6574\u7ed3\u6784&#xff0c;\u5e2e\u52a9\u60a8\u5efa\u7acb\u6e05\u6670\u7684\u6a21\u62df\u6d41\u7a0b\u6846\u67b6\u3002\u6db5\u76d6\u4e86LAMMPS\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u57fa\u7840\u77e5\u8bc6&#xff0c;\u5305\u62ecin\u6587\u4ef6\u7684\u57fa\u672c\u7ed3\u6784\u3001\u6a21\u578b\u8bbe\u7f6e\u3001\u7cfb\u7edf\u5efa\u6a21\u3001\u529b\u573a\u53c2\u6570\u3001\u6e29\u5ea6\u521d\u59cb\u5316\u3001\u5f1b\u8c6b\u8bbe\u7f6e\u3001\u6a21\u62df\u8bbe\u7f6e\u3001\u8f93\u51fa\u8bbe\u7f6e\u4ee5\u53ca\u7a0b\u5e8f\u8fd0\u884c\u65b9\u6cd5\u7b49\u6838\u5fc3\u5185\u5bb9\u3002<\/h3>\n<h3>\u4e8c\u3001in\u6587\u4ef6\u516b\u5927\u6838\u5fc3\u6a21\u5757<\/h3>\n<p>\u4e00\u4e2a\u5b8c\u6574\u7684LAMMPS\u6a21\u62df\u8f93\u5165\u6587\u4ef6\u901a\u5e38\u5305\u542b\u4ee5\u4e0b\u516b\u4e2a\u90e8\u5206&#xff0c;\u6309\u6267\u884c\u987a\u5e8f\u6392\u5217&#xff1a;<\/p>\n<p>  \u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510<br \/>\n  \u2502  1. \u6a21\u578b\u57fa\u672c\u8bbe\u7f6e (Basic Settings) \u00a0 \u2502<br \/>\n  \u2502  2. \u7cfb\u7edf\u5efa\u6a21 (System Modeling) \u00a0 \u00a0  \u2502<br \/>\n  \u2502  3. \u529b\u573a\u53c2\u6570\u8bbe\u7f6e (Force Field) \u00a0 \u00a0  \u2502<br \/>\n  \u2502  4. \u6e29\u5ea6\u521d\u59cb\u5316 (Temperature Init) \u00a0 \u2502<br \/>\n  \u2502  5. \u5f1b\u8c6b\u8bbe\u7f6e (Equilibration) \u00a0 \u00a0 \u00a0  \u2502<br \/>\n  \u2502  6. \u6a21\u62df\u8bbe\u7f6e (Simulation Setup) \u00a0 \u00a0 \u2502<br \/>\n  \u2502  7. \u8f93\u51fa\u8bbe\u7f6e (Output Settings) \u00a0 \u00a0  \u2502<br \/>\n  \u2502  8. \u542f\u52a8\u8fd0\u7b97 (Run Simulation) \u00a0 \u00a0 \u00a0 \u2502<br \/>\n  \u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518 <\/p>\n<hr \/>\n<h3>\u4e09\u3001\u6a21\u5757\u8be6\u89e3\u4e0e\u4ee3\u7801\u5b9e\u4f8b<\/h3>\n<h4>3.1 \u6a21\u578b\u57fa\u672c\u8bbe\u7f6e<\/h4>\n<p>\u8fd9\u662fin\u6587\u4ef6\u7684\u5f00\u5934\u90e8\u5206&#xff0c;\u5b9a\u4e49\u6a21\u62df\u7684\u57fa\u672c\u7269\u7406\u5355\u4f4d\u548c\u8ba1\u7b97\u73af\u5883\u3002<\/p>\n<p>  # \u57fa\u672c\u8bbe\u7f6e\u547d\u4ee4<br \/>\n  units metal \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 # \u5355\u4f4d\u5236&#xff1a;metal&#xff08;\u91d1\u5c5e\u5e38\u7528&#xff0c;\u57fa\u4e8e\u00c5\u3001ps\u3001K\u7b49&#xff09;<br \/>\n  dimension 3 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 # \u7ef4\u5ea6&#xff1a;3\u7ef4\u4f53\u7cfb<br \/>\n  boundary p p p \u00a0 \u00a0 \u00a0  # \u8fb9\u754c\u6761\u4ef6&#xff1a;\u5468\u671f\u6027\u8fb9\u754c&#xff08;p&#061;periodic&#xff09;<br \/>\n  atom_style atomic \u00a0 \u00a0 # \u539f\u5b50\u7c7b\u578b&#xff1a;\u7b80\u5355\u539f\u5b50&#xff08;\u65e0\u7535\u8377\u3001\u65e0\u5206\u5b50\u952e&#xff09;<br \/>\n  neighbor 2.0 bin \u00a0 \u00a0  # \u90bb\u5c45\u5217\u8868&#xff1a;\u622a\u65ad\u534a\u5f84&#043;2.0\u00c5&#xff0c;\u4f7f\u7528bin\u7b97\u6cd5<br \/>\n  neigh_modify every 5 delay 0  # \u90bb\u5c45\u5217\u8868\u66f4\u65b0\u9891\u7387 <\/p>\n<p>\u5173\u952e\u53c2\u6570\u8bf4\u660e&#xff1a;<\/p>\n<ul>\n<li>\n<p>units metal&#xff1a;\u9002\u7528\u4e8e\u91d1\u5c5e\u3001\u65e0\u673a\u6750\u6599&#xff0c;\u80fd\u91cf\u5355\u4f4d\u4e3aeV&#xff0c;\u8ddd\u79bb\u4e3a\u00c5&#xff0c;\u65f6\u95f4\u4e3aps<\/p>\n<\/li>\n<li>\n<p>boundary p p p&#xff1a;\u4e09\u4e2a\u65b9\u5411\u5747\u4e3a\u5468\u671f\u6027\u8fb9\u754c&#xff1b;\u82e5\u4f7f\u7528s\u8868\u793a\u975e\u5468\u671f\u6027\u6536\u7f29\u8fb9\u754c<\/p>\n<\/li>\n<li>\n<p>neigh_modify&#xff1a;\u6bcf5\u6b65\u91cd\u65b0\u6784\u5efa\u90bb\u5c45\u5217\u8868&#xff0c;delay 0\u8868\u793a\u4e0d\u5ef6\u8fdf<\/p>\n<\/li>\n<\/ul>\n<hr \/>\n<h4>3.2 \u7cfb\u7edf\u5efa\u6a21<\/h4>\n<p>LAMMPS\u63d0\u4f9b\u4e24\u79cd\u5efa\u6a21\u65b9\u5f0f&#xff1a;\u8bfb\u53d6\u5916\u90e8\u6570\u636e\u6587\u4ef6\u6216\u5185\u90e8\u6784\u5efa\u6676\u4f53\u3002<\/p>\n<h5>\u65b9\u5f0f\u4e00&#xff1a;\u8bfb\u53d6\u73b0\u6709\u7ed3\u6784\u6587\u4ef6<\/h5>\n<p>  read_data Al.data \u00a0 \u00a0 # \u8bfb\u53d6\u5305\u542b\u539f\u5b50\u5750\u6807\u3001\u7c7b\u578b\u3001\u76d2\u5b50\u5c3a\u5bf8\u7684\u6570\u636e\u6587\u4ef6 <\/p>\n<h5>\u65b9\u5f0f\u4e8c&#xff1a;\u5185\u7f6e\u547d\u4ee4\u6784\u5efa\u6676\u4f53&#xff08;\u63a8\u8350\u521d\u5b66\u8005&#xff09;<\/h5>\n<p>  # \u4ee5\u94dd(Al)\u7684\u9762\u5fc3\u7acb\u65b9(FCC)\u7ed3\u6784\u4e3a\u4f8b<br \/>\n  lattice fcc 4.05 \u00a0 \u00a0  # \u5b9a\u4e49FCC\u6676\u683c&#xff0c;\u6676\u683c\u5e38\u65704.05\u00c5&#xff08;\u94dd\u7684\u6676\u683c\u5e38\u6570&#xff09;<br \/>\n  region box block 0 10 0 10 0 10  # \u5b9a\u4e49\u6a21\u62df\u533a\u57df&#xff1a;10\u00d710\u00d710\u4e2a\u6676\u80de<br \/>\n  create_box 1 box \u00a0 \u00a0  # \u521b\u5efa\u6a21\u62df\u76d2\u5b50&#xff0c;\u5305\u542b1\u79cd\u539f\u5b50\u7c7b\u578b<br \/>\n  create_atoms 1 box \u00a0  # \u5728\u76d2\u5b50\u5185\u586b\u5145\u7c7b\u578b1\u7684\u539f\u5b50 <\/p>\n<p>\u5efa\u6a21\u6280\u5de7&#xff1a;<\/p>\n<ul>\n<li>\n<p>lattice\u547d\u4ee4\u652f\u6301sc&#xff08;\u7b80\u5355\u7acb\u65b9&#xff09;\u3001bcc&#xff08;\u4f53\u5fc3\u7acb\u65b9&#xff09;\u3001fcc\u3001 diamond\u7b49\u7ed3\u6784<\/p>\n<\/li>\n<li>\n<p>region\u53ef\u5b9a\u4e49\u590d\u6742\u5f62\u72b6&#xff1a;block&#xff08;\u957f\u65b9\u4f53&#xff09;\u3001sphere&#xff08;\u7403\u4f53&#xff09;\u3001cylinder&#xff08;\u5706\u67f1&#xff09;\u7b49<\/p>\n<\/li>\n<li>\n<p>\u53ef\u901a\u8fc7create_atoms\u7684\u968f\u673a\u5206\u5e03\u53c2\u6570\u521b\u5efa\u65e0\u5e8f\u4f53\u7cfb<\/p>\n<\/li>\n<\/ul>\n<hr \/>\n<h4>3.3 \u529b\u573a\u53c2\u6570\u8bbe\u7f6e<\/h4>\n<p>\u529b\u573a\u662f\u5206\u5b50\u52a8\u529b\u5b66\u7684\u6838\u5fc3&#xff0c;\u51b3\u5b9a\u4e86\u539f\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u3002LAMMPS\u652f\u6301\u591a\u79cd\u52bf\u51fd\u6570\u7c7b\u578b&#xff1a;<\/p>\n<h5>3.3.1 \u5d4c\u5165\u539f\u5b50\u6cd5&#xff08;EAM&#xff09;\u2014\u2014\u91d1\u5c5e\u4f53\u7cfb\u9996\u9009<\/h5>\n<p>  # \u6807\u51c6EAM\u52bf<br \/>\n  pair_style eam<br \/>\n  pair_coeff * * Al_mm.eam Al<br \/>\n  \u200b<br \/>\n  # \u6216EAM\/fs&#xff08;\u66f4\u7cbe\u786e\u7684\u591a\u4f53\u52bf&#xff09;<br \/>\n  pair_style eam\/fs<br \/>\n  pair_coeff * * Al_mm.eam.fs Al <\/p>\n<h5>3.3.2 Lennard-Jones\u52bf\u2014\u2014\u7b80\u5355\u6d41\u4f53\/\u60f0\u6027\u6c14\u4f53<\/h5>\n<p>  pair_style lj\/cut 11.0 \u00a0  # LJ\u52bf&#xff0c;\u622a\u65ad\u534a\u5f8411\u00c5<br \/>\n  pair_coeff 1 1 0.238 3.4  # \u7c7b\u578b1-1\u76f8\u4e92\u4f5c\u7528&#xff1a;\u03b5&#061;0.238 eV, \u03c3&#061;3.4\u00c5 <\/p>\n<p>\u52bf\u51fd\u6570\u9009\u62e9\u6307\u5357&#xff1a;<\/p>\n<table>\n<tr>\u4f53\u7cfb\u7c7b\u578b\u63a8\u8350\u52bf\u51fd\u6570\u6587\u4ef6\u683c\u5f0f<\/tr>\n<tbody>\n<tr>\n<td>\u91d1\u5c5e\/\u5408\u91d1<\/td>\n<td>EAM, MEAM<\/td>\n<td>.eam, .eam.fs<\/td>\n<\/tr>\n<tr>\n<td>\u79bb\u5b50\u6676\u4f53<\/td>\n<td>Buckingham, Born-Mayer<\/td>\n<td>\u53c2\u6570\u76f4\u63a5\u5199\u5165<\/td>\n<\/tr>\n<tr>\n<td>\u6709\u673a\u5206\u5b50<\/td>\n<td>OPLS, AMBER, CHARMM<\/td>\n<td>\u529b\u573a\u6587\u4ef6&#043;\u62d3\u6251<\/td>\n<\/tr>\n<tr>\n<td>\u5168\u539f\u5b50\u6c34<\/td>\n<td>SPC\/E, TIP3P, TIP4P<\/td>\n<td>\u5185\u7f6e\u6216\u6587\u4ef6<\/td>\n<\/tr>\n<tr>\n<td>\u7c97\u7c92\u5316<\/td>\n<td>MARTINI, DPD<\/td>\n<td>\u81ea\u5b9a\u4e49<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<hr \/>\n<h4>3.4 \u6e29\u5ea6\u521d\u59cb\u5316<\/h4>\n<p>\u4e3a\u539f\u5b50\u8d4b\u4e88\u521d\u59cb\u901f\u5ea6&#xff0c;\u5efa\u7acb\u521d\u59cb\u6e29\u5ea6\u5206\u5e03\u3002<\/p>\n<p>  velocity all create 300.0 8989  # \u4e3a\u6240\u6709\u539f\u5b50\u521b\u5efa300K\u7684\u521d\u59cb\u901f\u5ea6<br \/>\n   \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0  # 8989\u662f\u968f\u673a\u6570\u79cd\u5b50&#xff0c;\u4fdd\u8bc1\u53ef\u91cd\u590d\u6027 <\/p>\n<p>\u6ce8\u610f\u4e8b\u9879&#xff1a;<\/p>\n<ul>\n<li>\n<p>\u901f\u5ea6\u5206\u5e03\u670d\u4eceMaxwell-Boltzmann\u5206\u5e03<\/p>\n<\/li>\n<li>\n<p>\u76f8\u540c\u79cd\u5b50\u4ea7\u751f\u76f8\u540c\u901f\u5ea6\u5206\u5e03&#xff0c;\u4fbf\u4e8e\u7ed3\u679c\u5bf9\u6bd4<\/p>\n<\/li>\n<li>\n<p>\u901a\u5e38\u5728create_atoms\u540e\u7acb\u5373\u6267\u884c&#xff0c;\u786e\u4fdd\u4f53\u7cfb\u6709\u521d\u59cb\u52a8\u80fd<\/p>\n<\/li>\n<\/ul>\n<hr \/>\n<h4>3.5 \u5f1b\u8c6b\u8bbe\u7f6e&#xff08;\u7cfb\u7efc\u9009\u62e9&#xff09;<\/h4>\n<p>\u5f1b\u8c6b\u9636\u6bb5\u8ba9\u4f53\u7cfb\u8fbe\u5230\u70ed\u529b\u5b66\u5e73\u8861\u3002LAMMPS\u901a\u8fc7fix\u547d\u4ee4\u5b9e\u73b0\u4e0d\u540c\u7cfb\u7efc&#xff1a;<\/p>\n<h5>NVE\u7cfb\u7efc&#xff08;\u5fae\u6b63\u5219\u7cfb\u7efc&#xff09;<\/h5>\n<p>  fix 1 all nve \u00a0  # \u80fd\u91cf\u5b88\u6052&#xff0c;\u7528\u4e8e\u77ed\u65f6\u5e73\u8861\u6216\u9a8c\u8bc1\u80fd\u91cf\u5b88\u6052 <\/p>\n<h5>NVT\u7cfb\u7efc&#xff08;\u6b63\u5219\u7cfb\u7efc&#xff09;\u2014\u2014\u63a7\u6e29\u5e38\u7528<\/h5>\n<p>  # \u6052\u6e29300K&#xff08;\u6e29\u5ea6\u7a97\u53e3300-300K&#xff0c;\u963b\u5c3c\u7cfb\u65700.1ps&#xff09;<br \/>\n  fix 1 all nvt temp 300.0 300.0 0.1<br \/>\n  \u200b<br \/>\n  # \u5347\u6e29\u6a21\u62df&#xff1a;\u4ece300K\u5347\u6e29\u52301000K<br \/>\n  fix 1 all nvt temp 300.0 1000.0 0.1 <\/p>\n<h5>NPT\u7cfb\u7efc&#xff08;\u7b49\u6e29\u7b49\u538b\u7cfb\u7efc&#xff09;\u2014\u2014\u63a7\u6e29\u63a7\u538b<\/h5>\n<p>  # \u5404\u5411\u540c\u6027\u538b\u529b\u63a7\u5236&#xff1a;300K&#xff0c;0\u538b&#xff08;\u5355\u4f4dbar&#xff09;<br \/>\n  fix 1 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 1.0<br \/>\n  \u200b<br \/>\n  # \u5355\u8f74\u538b\u529b\u63a7\u5236&#xff1a;\u4ec5x\u65b9\u5411\u52a0\u538b&#xff0c;y\u3001z\u81ea\u7531<br \/>\n  fix 1 all npt temp 300.0 300.0 0.1 x 0.0 0.0 1.0 <\/p>\n<p>\u7cfb\u7efc\u9009\u62e9\u5efa\u8bae&#xff1a;<\/p>\n<ul>\n<li>\n<p>\u7ed3\u6784\u4f18\u5316&#xff1a;\u5148NPT\u8fbe\u5230\u76ee\u6807\u5bc6\u5ea6&#xff0c;\u518dNVT\u5e73\u8861<\/p>\n<\/li>\n<li>\n<p>\u5347\u6e29\u8fc7\u7a0b&#xff1a;\u4f7f\u7528NVT with \u53d8\u6e29\u76ee\u6807<\/p>\n<\/li>\n<li>\n<p>\u529b\u5b66\u52a0\u8f7d&#xff1a;NVT\u6216NVE&#xff08;\u56fa\u5b9a\u76d2\u5b50\u5c3a\u5bf8&#xff0c;\u624b\u52a8\u53d8\u5f62&#xff09;<\/p>\n<\/li>\n<\/ul>\n<hr \/>\n<h4>3.6 \u6a21\u62df\u8bbe\u7f6e<\/h4>\n<h5>\u8ba1\u7b97\u91cf\u5b9a\u4e49&#xff08;compute&#xff09;<\/h5>\n<p>  # \u8ba1\u7b97\u6bcf\u4e2a\u539f\u5b50\u7684\u5e94\u529b\u5f20\u91cf&#xff08;\u7528\u4e8e\u540e\u7eed\u529b\u5b66\u5206\u6790&#xff09;<br \/>\n  compute 1 mobile stress\/atom NULL<br \/>\n  \u200b<br \/>\n  # \u8ba1\u7b97\u7279\u5b9a\u539f\u5b50\u7ec4\u7684\u6e29\u5ea6<br \/>\n  compute myTemp mobile temp <\/p>\n<h5>\u7ea6\u675f\u4e0e\u64cd\u4f5c&#xff08;fix&#xff09;<\/h5>\n<p>  # \u5355\u8f74\u62c9\u4f38&#xff1a;x\u65b9\u5411\u4ee50.05\/100\u7684\u5e94\u53d8\u7387\u53d8\u5f62<br \/>\n  fix 1 all deform 100 x erate 0.05 remap x <\/p>\n<p>\u5e38\u7528fix\u547d\u4ee4&#xff1a;<\/p>\n<ul>\n<li>\n<p>fix nvt\/npt\/nph&#xff1a;\u7cfb\u7efc\u63a7\u6e29\/\u63a7\u538b<\/p>\n<\/li>\n<li>\n<p>fix deform&#xff1a;\u76d2\u5b50\u53d8\u5f62&#xff08;\u62c9\u4f38\u3001\u526a\u5207&#xff09;<\/p>\n<\/li>\n<li>\n<p>fix spring&#xff1a;\u539f\u5b50\u7ea6\u675f&#xff08;\u5f39\u7c27\u56fa\u5b9a&#xff09;<\/p>\n<\/li>\n<li>\n<p>fix wall&#xff1a;\u6dfb\u52a0\u8fb9\u754c\u5899<\/p>\n<\/li>\n<li>\n<p>fix ave\/time&#xff1a;\u65f6\u95f4\u5e73\u5747\u8ba1\u7b97<\/p>\n<\/li>\n<\/ul>\n<hr \/>\n<h4>3.7 \u8f93\u51fa\u8bbe\u7f6e<\/h4>\n<h5>\u4f53\u7cfb\u53d8\u91cf\u8f93\u51fa&#xff08;thermo&#xff09;<\/h5>\n<p>  thermo_style custom step temp pe ke press  # \u81ea\u5b9a\u4e49\u8f93\u51fa&#xff1a;\u6b65\u6570\u3001\u6e29\u5ea6\u3001\u52bf\u80fd\u3001\u52a8\u80fd\u3001\u538b\u529b<br \/>\n  thermo 100 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 # \u6bcf100\u6b65\u8f93\u51fa\u4e00\u6b21 <\/p>\n<h5>\u539f\u5b50\u8f68\u8ff9\u8f93\u51fa&#xff08;dump&#xff09;<\/h5>\n<p>  # \u8f93\u51fa\u539f\u5b50\u7c7b\u578b\u548c\u5750\u6807\u5230xyz\u6587\u4ef6&#xff08;\u53ef\u7528OVITO\u3001VMD\u53ef\u89c6\u5316&#xff09;<br \/>\n  dump 1 all custom 100 tension.xyz type x y z<br \/>\n  \u200b<br \/>\n  # \u66f4\u8be6\u7ec6\u7684\u8f93\u51fa&#xff08;\u5305\u542b\u901f\u5ea6\u3001\u529b&#xff09;<br \/>\n  dump 2 all custom 100 dump.lammpstrj id type x y z vx vy vz fx fy fz <\/p>\n<p>\u8f93\u51fa\u6587\u4ef6\u683c\u5f0f\u5bf9\u6bd4&#xff1a;<\/p>\n<table>\n<tr>\u683c\u5f0f\u7528\u9014\u53ef\u89c6\u5316\u8f6f\u4ef6<\/tr>\n<tbody>\n<tr>\n<td>.xyz<\/td>\n<td>\u7b80\u5355\u5750\u6807<\/td>\n<td>OVITO, VMD, ASE<\/td>\n<\/tr>\n<tr>\n<td>.lammpstrj<\/td>\n<td>LAMMPS\u6807\u51c6\u8f68\u8ff9<\/td>\n<td>VMD&#xff08;\u9700\u63d2\u4ef6&#xff09;, OVITO<\/td>\n<\/tr>\n<tr>\n<td>.dcd<\/td>\n<td>\u7d27\u51d1\u4e8c\u8fdb\u5236<\/td>\n<td>VMD, MDAnalysis<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<hr \/>\n<h4>3.8 \u542f\u52a8\u8fd0\u7b97<\/h4>\n<p>  run 10000 \u00a0  # \u8fd0\u884c10000\u6b65 <\/p>\n<hr \/>\n<h3>\u56db\u3001\u5b8c\u6574in\u6587\u4ef6\u793a\u4f8b&#xff1a;\u94dd\u5355\u8f74\u62c9\u4f38\u6a21\u62df<\/h3>\n<p>  # 1. \u57fa\u672c\u8bbe\u7f6e<br \/>\n  units metal<br \/>\n  dimension 3<br \/>\n  boundary p p p<br \/>\n  atom_style atomic<br \/>\n  neighbor 2.0 bin<br \/>\n  neigh_modify every 5 delay 0<br \/>\n  \u200b<br \/>\n  # 2. \u7cfb\u7edf\u5efa\u6a21<br \/>\n  lattice fcc 4.05<br \/>\n  region box block 0 10 0 10 0 20<br \/>\n  create_box 1 box<br \/>\n  create_atoms 1 box<br \/>\n  \u200b<br \/>\n  # 3. \u529b\u573a\u8bbe\u7f6e<br \/>\n  pair_style eam\/alloy<br \/>\n  pair_coeff * * Al_u3.eam.alloy Al<br \/>\n  \u200b<br \/>\n  # 4. \u6e29\u5ea6\u521d\u59cb\u5316<br \/>\n  velocity all create 300.0 12345<br \/>\n  \u200b<br \/>\n  # 5. \u5f1b\u8c6b&#xff08;NPT\u8fbe\u5230\u5e73\u8861\u5bc6\u5ea6&#xff09;<br \/>\n  fix 1 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 1.0<br \/>\n  run 10000<br \/>\n  unfix 1<br \/>\n  \u200b<br \/>\n  # 6. \u62c9\u4f38\u6a21\u62df\u8bbe\u7f6e<br \/>\n  reset_timestep 0<br \/>\n  fix 2 all nvt temp 300.0 300.0 0.1<br \/>\n  fix 3 all deform 100 x erate 0.001 remap x<br \/>\n  \u200b<br \/>\n  # 7. \u8f93\u51fa\u8bbe\u7f6e<br \/>\n  compute peratom all stress\/atom NULL<br \/>\n  compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]<br \/>\n  variable press equal -(c_p[1]&#043;c_p[2]&#043;c_p[3])\/(3*vol)<br \/>\n  \u200b<br \/>\n  thermo 100<br \/>\n  thermo_style custom step temp pe v_press lx ly lz<br \/>\n  \u200b<br \/>\n  dump 1 all custom 100 dump.tension.lammpstrj id type x y z<br \/>\n  \u200b<br \/>\n  # 8. \u8fd0\u884c<br \/>\n  run 50000 <\/p>\n<hr \/>\n<h3>\u4e94\u3001\u7a0b\u5e8f\u8fd0\u884c\u65b9\u6cd5<\/h3>\n<h4>5.1 Windows\u7cfb\u7edf<\/h4>\n<p>  # \u8fdb\u5165\u5de5\u4f5c\u76ee\u5f55<br \/>\n  cd d:<br \/>\n  cd Cu<br \/>\n  \u200b<br \/>\n  # \u5355\u6838\u8fd0\u884c<br \/>\n  lmp_mpi -in in.cu<br \/>\n  \u200b<br \/>\n  # MPI\u591a\u6838\u5e76\u884c&#xff08;8\u6838&#xff09;<br \/>\n  mpiexec -np 8 lmp_mpi -in in.cu <\/p>\n<h4>5.2 Linux\u7cfb\u7edf<\/h4>\n<p>  # \u8fdb\u5165\u76ee\u5f55<br \/>\n  cd Cu<br \/>\n  ls \u00a0# \u67e5\u770b\u6587\u4ef6<br \/>\n  \u200b<br \/>\n  # \u7f16\u8f91\u6587\u4ef6&#xff08;\u53ef\u9009&#xff09;<br \/>\n  vim in.cu<br \/>\n  # \u6309i\u8fdb\u5165\u7f16\u8f91&#xff0c;ESC&#043;:wq\u4fdd\u5b58\u9000\u51fa<br \/>\n  \u200b<br \/>\n  # \u8fd0\u884c<br \/>\n  mpiexec -np 8 lmp_mpi -in in.cu \u00a0 \u00a0# 8\u6838\u5e76\u884c<br \/>\n  lmp_mpi -in in.cu \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 # \u5355\u6838 <\/p>\n<p>\u9ad8\u6027\u80fd\u8ba1\u7b97&#xff08;HPC&#xff09;\u63d0\u4ea4\u793a\u4f8b&#xff1a;<\/p>\n<p>  #!\/bin\/bash<br \/>\n  #SBATCH -J lammps_job<br \/>\n  #SBATCH -N 2<br \/>\n  #SBATCH &#8211;ntasks-per-node&#061;24<br \/>\n  #SBATCH -t 24:00:00<br \/>\n  \u200b<br \/>\n  module load lammps<br \/>\n  srun lmp -in in.cu <\/p>\n<hr \/>\n<h3>\u516d\u3001\u8c03\u8bd5\u6280\u5de7\u4e0e\u5e38\u89c1\u9519\u8bef<\/h3>\n<table>\n<tr>\u9519\u8bef\u4fe1\u606f\u53ef\u80fd\u539f\u56e0\u89e3\u51b3\u65b9\u6848<\/tr>\n<tbody>\n<tr>\n<td>Neighbor list overflow<\/td>\n<td>\u90bb\u5c45\u5217\u8868\u534a\u5f84\u592a\u5c0f<\/td>\n<td>\u589e\u5927neighbor\u53c2\u6570<\/td>\n<\/tr>\n<tr>\n<td>Bond atoms missing<\/td>\n<td>\u539f\u5b50\u8dd1\u51fa\u76d2\u5b50&#xff08;\u975e\u5468\u671f\u8fb9\u754c&#xff09;<\/td>\n<td>\u68c0\u67e5\u8fb9\u754c\u6761\u4ef6\u6216\u91cd\u65b0\u521d\u59cb\u5316<\/td>\n<\/tr>\n<tr>\n<td>Did not assign all atoms<\/td>\n<td>\u529b\u573a\u53c2\u6570\u672a\u8986\u76d6\u6240\u6709\u539f\u5b50\u7c7b\u578b<\/td>\n<td>\u68c0\u67e5pair_coeff\u8303\u56f4<\/td>\n<\/tr>\n<tr>\n<td>Temperature is NaN<\/td>\n<td>\u65f6\u95f4\u6b65\u957f\u8fc7\u5927\u6216\u91cd\u53e0\u4e25\u91cd<\/td>\n<td>\u51cf\u5c0ftimestep\u6216\u91cd\u65b0\u5efa\u6a21<\/td>\n<\/tr>\n<tr>\n<td>Out of range atoms<\/td>\n<td>\u539f\u5b50\u901f\u5ea6\u8fc7\u5927<\/td>\n<td>\u68c0\u67e5\u529b\u573a\u53c2\u6570\u5355\u4f4d\u662f\u5426\u6b63\u786e<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<hr \/>\n<h3>\u4e03\u3001\u5b66\u4e60\u8d44\u6e90\u63a8\u8350<\/h3>\n<ul>\n<li>\n<p>\u5b98\u65b9\u6587\u6863&#xff1a;https:\/\/docs.lammps.org\/Manual.html<\/p>\n<\/li>\n<li>\n<p>\u6848\u4f8b\u5e93&#xff1a;LAMMPS\u81ea\u5e26\u7684examples\u76ee\u5f55<\/p>\n<\/li>\n<li>\n<p>\u53ef\u89c6\u5316\u5de5\u5177&#xff1a;OVITO&#xff08;\u63a8\u8350&#xff09;\u3001VMD\u3001AtomEye<\/p>\n<\/li>\n<\/ul>\n<p>\u638c\u63e1LAMMPS in\u6587\u4ef6\u7684\u7f16\u5199\u903b\u8f91\u662f\u8fdb\u884c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u57fa\u7840\u3002\u8bb0\u4f4f&#034;\u516b\u6b65\u8d70&#034;\u6d41\u7a0b&#xff1a;\u57fa\u672c\u8bbe\u7f6e\u2192\u5efa\u6a21\u2192\u529b\u573a\u2192\u521d\u59cb\u5316\u2192\u5f1b\u8c6b\u2192\u6a21\u62df\u2192\u8f93\u51fa\u2192\u8fd0\u884c\u3002\u5efa\u8bae\u4ece\u7b80\u5355\u7684\u91d1\u5c5e\u4f53\u7cfb&#xff08;\u5982\u672c\u6587\u7684Al\u62c9\u4f38&#xff09;\u5165\u624b&#xff0c;\u9010\u6b65\u5c1d\u8bd5\u66f4\u590d\u6742\u7684\u805a\u5408\u7269\u3001\u754c\u9762\u6216\u53cd\u5e94\u529b\u573a\u6a21\u62df\u3002<\/p>\n<p>\u5206\u5b50\u52a8\u529b\u5b66\u662f\u4e00\u95e8\u5b9e\u8df5\u6027\u5f88\u5f3a\u7684\u6280\u672f&#xff0c;\u591a\u5199\u3001\u591a\u8dd1\u3001\u591a\u5206\u6790\u8f68\u8ff9&#xff0c;\u624d\u80fd\u9010\u6b65\u79ef\u7d2f\u7ecf\u9a8c\u3002\u795d\u60a8\u7684\u6a21\u62df\u4e4b\u8def\u987a\u5229&#xff01;<\/p>\n<p><span style=\"color:#fe2c24\">\u611f\u5174\u8da3\u7684\u53cb\u53cb\u7ed9\u535a\u4e3b\u70b9\u4e2a\u514d\u8d39\u7684\u5173\u6ce8\u5427&#xff0c;\u540e\u671f\u4f1a\u7ee7\u7eed\u66f4\u65b0~<\/span><\/p>\n<hr \/>\n","protected":false},"excerpt":{"rendered":"<p>\u4f5c\u8005&#xff1a;\u6d77\u5929\u4e00\u8272y \u9002\u7528\u5bf9\u8c61&#xff1a;\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u521d\u5b66\u8005\u3001\u6750\u6599\u8ba1\u7b97\u7814\u7a76\u8005 \u4e00\u3001\u5f15\u8a00<br \/>\nLAMMPS&#xff08;Large-scale Atomic\/Molecular Massively Parallel Simulator&#xff09;\u662f\u76ee\u524d\u6750\u6599\u79d1\u5b66\u9886\u57df\u6700\u5e7f\u6cdb\u4f7f\u7528\u7684\u5f00\u6e90\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6\u4e4b\u4e00\u3002\u65e0\u8bba\u662f\u91d1\u5c5e\u6750\u6599\u3001\u805a\u5408\u7269\u3001\u751f\u7269\u5206\u5b50\u8fd8\u662f\u754c\u9762\u4f53\u7cfb&#xff0c;LAMMPS\u90fd\u80fd\u63d0\u4f9b\u5f3a\u5927\u7684\u6a21\u62df\u652f\u6301\u3002\u7136\u800c&#xff0c;\u5bf9\u4e8e\u521d\u5b66\u8005\u6765\u8bf4&#xff0c;\u7f16\u5199\u6b63\u786e\u7684\u8f93<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[8868,8869],"topic":[],"class_list":["post-79547","post","type-post","status-publish","format-standard","hentry","category-server","tag-lammps","tag-8869"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v20.3 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ 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