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LoogCat

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[交流] 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

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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1楼 2014-04-16 10:05:39

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2楼: Originally posted by LoogCat at 2014-04-16 10:07:35
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. ...

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

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14楼2016-03-09 15:26:11

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LoogCat

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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

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2楼2014-04-16 10:07:35

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