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3Â¥: Originally posted by ddll_slsl at 2013-09-10 15:11:16
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# 3-d LJ flow simulation

dimension        3
boundary        p p p

units  metal
lattice bcc 2.8664
atom_style        full
neighbor        2.0 bin
neigh_modify         every 1 delay 5 check yes



bond_style harmonic
angle_style harmonic
read_data layer(13).lammps05
#read_restart restart.equil
mass 1 15.9994
mass 2 1.008
mass 3 55.847

bond_coeff 1 25.6971 0.9572
angle_coeff 1 2.385 104.5


pair_style hybrid eam/fs lj/cut 8.6
pair_coeff 1 1 lj/cut 0.006596 3.1507 8.6
pair_coeff 2 2 lj/cut 0.0 0.0 8.6
pair_coeff 3 3 lj/cut 0.2589 4.3 8.6
pair_coeff 1 2 lj/cut 0.0 1.57535 8.6
pair_coeff 2 3 lj/cut 0.0 2.15 8.6
pair_coeff 1 3 lj/cut 0.04132 3.72535 8.6
pair_coeff * * eam/fs Fe_mm.eam.fs NULL NULL Fe


region   lob  block INF INF INF INF INF 5.7328 side in units box
group    lob  region lob
region   lohwc   block INF INF INF INF 5.7328 14.332 side in units box
group    lohwc   region lohwc
region   londc    block INF INF INF INF 14.332 33.664 side in units box
group    londc    region londc
region   water   block INF INF INF INF 33.664 49.9583 side in units box
group    water   region water
region   upb  block INF INF INF INF 72.8895 84.1223 side in units box
group    upb  region upb
region   uphwc block INF INF INF INF 64.2903 72.8895 side in units box
group    uphwc region uphwc
region   upndc block INF INF INF INF 49.9583 64.2903 side in units box
group    upndc region upndc
group    hwc    union lohwc uphwc
group    ndc   union upndc londc
group    mobile   union londc upndc water lohwc uphwc
group    boundary union lob upb
group    upper union upb uphwc upndc
group    upmov union upb uphwc
timestep 0.0001

minimize 1.0e-4 1.0e-6 100 1000
reset_timestep 0

#initial velocity

timestep 0.0001
velocity all create 333 482748  
fix 1 upb rigid group 1 upb  

fix 2 mobile nve
compute t_h mobile temp
fix 3 mobile temp/rescale 1 333 333.1 0.02 1.0
fix_modify 3 temp t_h

fix 5 upb aveforce NULL  NULL  -0.25675
fix 6 lob setforce 0.0 0.0 0.0

compute temp_mobile mobile temp

thermo 100
thermo_style custom step temp etotal c_temp_mobile
dump 3 all atom 100 output.pfx.lammpstrj
run  700000

unfix 1
fix 8 upb move linear  0.5 0.0 0.0
compute t_b boundary temp
fix 9 boundary temp/rescale 1 333 333.1 0.02 1.0
fix_modify 9 temp t_b
run 800000 upto

compute s upb stress/atom
compute str upb reduce sum c_s[1]

compute minx_upb upb reduce min x
compute maxx_upb upb reduce max x

compute miny_upb upb reduce min y
compute maxy_upb upb reduce max y

compute minz_upb upb reduce min z
compute maxz_upb upb reduce max z

variable lx_upb  equal c_maxx_upb-c_minx_upb
variable ly_upb  equal c_maxy_upb-c_miny_upb
variable lz_upb  equal c_maxz_upb-c_minz_upb

variable vol_upb equal v_lx_upb*v_ly_upb*v_lz_upb
variable s_yz    equal v_ly_upb*v_lz_upb

variable stress  equal c_str/v_vol_upb

variable friction equal v_stress*v_s_yz

fix 10 upb ave/time 1 800000 1000000   v_friction file upb.temp

thermo 100
thermo_style custom step temp etotal  c_str v_stress v_vol_upb v_s_yz v_friction
dump 4 all atom 100 output1.pfx.lammpstrj

run 1000000 upto
write_restart restart.equil
4Â¥2013-09-10 15:43:21
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5Â¥: Originally posted by ddll_slsl at 2013-09-11 09:30:33
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7Â¥: Originally posted by ddll_slsl at 2013-09-11 16:46:49
ÄãµÄµ¥Î»£¬ Á¦ÊÇeV/A, ¾ÍÊÇ1.6nN¡£ ¿´Í¼Æ¬£¬ºá½ØÃæ»ý´óÔ¼ÊÇ1nm±ß³¤µÄÕý·½ÐΡ£1¸öµ¥Î»Ó¦Á¦¾ÍÊÇ1.6GPa¡£ÄãÉè10µÄ»°¾ÍÊÇ16GPaÁË¡£ ²é¹ýÄãµÄlogÎļþÂ𣿠ÆäÄÜÁ¿£¬Á¦±ä»¯ÈçºÎ£¿

Step Temp TotEng str stress vol_upb s_yz friction
  800000     333.0119   -15435.106 2.8873201e+008    75718.902    3813.2091    134.83582     10209620
  800100    332.92624   -15433.512 2.8808579e+008    75549.433    3813.2091    134.83582     10186769
  800200    332.92629   -15431.712 2.8683741e+008     75222.05    3813.2091    134.83582     10142626
  800300    332.92633    -15429.31 2.851059e+008     74767.97    3813.2091    134.83582     10081400
  800400    332.93791   -15428.392 2.83436e+008    74330.044    3813.2091    134.83582     10022352
  800500    332.92641   -15429.525 2.8228536e+008    74028.294    3813.2091    134.83582    9981665.4
  800600    332.92645   -15431.839 2.8175973e+008    73890.448    3813.2091    134.83582    9963078.8
  800700    332.92649   -15434.094 2.817182e+008    73879.558    3813.2091    134.83582    9961610.5
  800800    332.92573   -15434.795 2.8215163e+008    73993.224    3813.2091    134.83582    9976936.7
  800900    332.92657   -15433.883 2.8304636e+008    74227.863    3813.2091    134.83582     10008574
  801000    332.92661   -15432.318 2.8395547e+008    74466.274    3813.2091    134.83582     10040721
8Â¥2013-09-12 09:06:30
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yangwenbin99

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ÒýÓûØÌû:
7Â¥: Originally posted by ddll_slsl at 2013-09-11 16:46:49
ÄãµÄµ¥Î»£¬ Á¦ÊÇeV/A, ¾ÍÊÇ1.6nN¡£ ¿´Í¼Æ¬£¬ºá½ØÃæ»ý´óÔ¼ÊÇ1nm±ß³¤µÄÕý·½ÐΡ£1¸öµ¥Î»Ó¦Á¦¾ÍÊÇ1.6GPa¡£ÄãÉè10µÄ»°¾ÍÊÇ16GPaÁË¡£ ²é¹ýÄãµÄlogÎļþÂ𣿠ÆäÄÜÁ¿£¬Á¦±ä»¯ÈçºÎ£¿

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