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Lammps对单晶铜进行弛豫，体积忽然增大，内存异常，vmd查看发现体积基本不变
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Lammps对单晶铜进行弛豫，体积忽然增大，内存异常，vmd查看发现体积基本不变 in.文件 boundary p s s units metal atom_style atomic dimension 3 neighbor 2.0 bin neigh_modify delay 2 every 1 check yes lattice fcc 3.61 region box block 0 50 0 8 0 8 create_box 1 box create_atoms 1 box mass 1 63.546 pair_style eam pair_coeff * * Cu_u3.eam region 1 block INF 1 INF INF INF INF region 2 block 49 INF INF INF INF INF group left region 1 group right region 2 group boundary union left right group mobile subtract all left velocity left set 0.0 0.0 0.0 dump 1 all atom 1000 dump.tensilecy min_style sd minimize 1.0e-6 1.0e-6 1000 10000 fix 1 left setforce 0.0 0.0 0.0 fix 2 all npt temp 300 300 1 x 0.0 0.0 10.0 drag 1.0 thermo 1000 timestep 0.002 run 40000 unfix 2 fix 2 all npt temp 300 300 100 x 0.0 0.0 10.0 drag 1.0 thermo 1000 timestep 0.002 run 900000 |
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这是log.lammps节选，注意看体积 Step Temp E_pair E_mol TotEng Press Volume 18 0 -49378.795 0 -49378.795 -6164.8198 150605.84 1000 0.45223645 -49386.082 0 -49385.237 2869.3729 151177.94 2000 0.57759116 -49386.146 0 -49385.067 1705.1691 151070.95 3000 0.33780927 -49385.572 0 -49384.941 -2671.7007 151591.32 4000 0.54744326 -49385.707 0 -49384.685 2425.0867 151184.86 5000 0.42734047 -49385.138 0 -49384.34 1324.4183 151304.81 6000 0.86955454 -49385.566 0 -49383.942 -1030.2842 151396.07 7000 1.1855729 -49385.585 0 -49383.371 -159.47812 151218.82 8000 0.36932477 -49383.452 0 -49382.763 737.70227 151373.52 9000 1.4662099 -49384.774 0 -49382.036 2613.6322 151288.13 10000 1.452977 -49383.81 0 -49381.096 -2961.8532 151261.46 162000 234.05201 -48938.13 0 -48500.996 1.1038044 45028214 163000 235.09357 -48939.338 0 -48500.259 1.9062508 55275552 164000 235.2918 -48938.924 0 -48499.474 1.1257734 66660988 165000 234.81924 -48937.091 0 -48498.524 1.9495717 79076780 166000 235.23918 -48936.756 0 -48497.404 1.0188536 92576157 167000 235.87078 -48937.187 0 -48496.656 0.86478718 1.0707122e+008 168000 234.07718 -48932.856 0 -48495.675 1.5178809 1.2278885e+008 169000 237.49678 -48938.25 0 -48494.682 0.13009604 1.39491e+008 170000 236.90531 -48936.121 0 -48493.657 0.70412912 1.5726214e+008 171000 238.052 -48937.512 0 -48492.907 0.87707694 1.7615027e+008 172000 236.02368 -48932.827 0 -48492.01 0.36352686 1.9607194e+008 173000 237.87262 -48935.283 0 -48491.013 0.80397188 2.1721185e+008 174000 237.01942 -48933.096 0 -48490.42 0.4301443 2.3935476e+008 175000 238.9466 -48935.857 0 -48489.581 0.30945729 2.6243948e+008 578000 302.19562 -48813.754 0 -48249.349 0.00022910398 1.1628557e+011 579000 301.14041 -48811.654 0 -48249.22 0.00053320759 1.1688413e+011 580000 302.47615 -48813.853 0 -48248.924 0.0010284753 1.1742004e+011 581000 300.12744 -48809.201 0 -48248.659 -0.00012519914 1.1806627e+011 582000 303.41966 -48815.273 0 -48248.582 0.00077048549 1.1866284e+011 583000 301.2745 -48810.934 0 -48248.25 0.0011728037 1.1912864e+011 584000 302.59644 -48812.846 0 -48247.693 0.00028203596 1.1977793e+011 585000 302.99819 -48813.33 0 -48247.427 0.0014828182 1.2043815e+011 586000 304.26608 -48815.438 0 -48247.166 0.0011446647 1.2093686e+011 |
2楼2014-04-16 10:07:35
3楼2014-04-16 10:09:19
4楼2014-04-16 10:12:12
8楼2014-04-16 10:39:24
11楼2014-05-14 23:34:34
12楼2014-05-14 23:35:34
13楼2014-05-16 10:47:26
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小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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楼主想问下如果想在弛豫中计算原子的应力应变应该怎么修改in文件，我在你的in文件基础上修改了下boundary p s s units metal atom_style atomic dimension 3 neighbor 2.0 bin neigh_modify delay 2 every 1 check yes lattice fcc 3.61 region box block 0 50 0 8 0 8 create_box 1 box create_atoms 1 box mass 1 63.546 pair_style eam pair_coeff * * Cu_u3.eam compute csym all centro/atom fcc compute peratom all pe/atom region 1 block INF 1 INF INF INF INF region 2 block 49 INF INF INF INF INF group left region 1 group right region 2 group boundary union left right group mobile subtract all left velocity left set 0.0 0.0 0.0 dump 1 all xyz 1000 dump.tensilecy.xyz min_style sd minimize 1.0e-6 1.0e-6 1000 10000 fix 1 left setforce 0.0 0.0 0.0 fix 2 all npt temp 300 300 1 x 0.0 0.0 10.0 drag 1.0 thermo 1000 thermo_style custom step lx ly lz press pxx pyy pzz pe temp variable tmp equal "lx" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_SC_100.def1.txt screen no timestep 0.002 run 40000 unfix 2 fix 2 all npt temp 300 300 100 x 0.0 0.0 10.0 drag 1.0 thermo 1000 timestep 0.002 run 900000 得到的应变值为负数，希望楼主帮助  |
14楼2016-03-09 15:26:11
简单回复
xiejf5楼
2014-04-16 10:30
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LoogCat(金币+1): 谢谢参与
1
2014-04-16 10:34
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LoogCat(金币+1): 谢谢参与
2014-04-16 10:36
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LoogCat(金币+1): 谢谢参与
2014-04-16 10:40
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LoogCat(金币+1): 谢谢参与
443638210楼
2014-04-16 11:13
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LoogCat(金币+1): 谢谢参与
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