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WJ-MS: ½ð±Ò+7, ¡ï¡ï¡ïºÜÓаïÖú 2012-12-17 09:23:36
ÒýÓûØÌû:
5Â¥: Originally posted by WJ-MS at 2012-12-09 14:28:05
3d NaCl melt

units                metal
dimension 3
boundary p p p
atom_style        charge

region                regbox block 0 18.8 0 18.8 0 18.8 units box
create_box        2 regbox
create_atoms        1 random 106 16 regbox units bo ...

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create_atoms        2 random 106 16 regbox units box

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WJ-MS

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ÒýÓûØÌû:
2Â¥: Originally posted by jiaoyixiong at 2012-12-07 14:04:29
ÎҼǵÃÕâÑùÊdzõʼģÐͽ¨Á¢µÄºÃ²»ÒýÆðµÄ¡£»¹ÓаÑÄãµÄ inÎļþÌù³öÀ´£¬Èôó¼Ò¿´¿´

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3d NaCl melt

units                metal
dimension 3
boundary p p p
atom_style        charge

region                regbox block 0 18.8 0 18.8 0 18.8 units box
create_box        2 regbox
create_atoms        1 random 106 16 regbox units box
create_atoms        2 random 106 16 regbox units box
mass                1 23.0
mass     2 35.5
set type 1 charge 1.0
set type 2 charge -1.0

pair_style born/coul/long 10.0 8.0
pair_coeff 1 1 0.2640625 0.317 2.340 1.05 0.5
pair_coeff 1 2 0.21125 0.317 2.755 7 8.6875
pair_coeff 2 2 0.1584375 0.317 3.170 72.5 145.625
kspace_style ewald 1.0e-5

neighbor        0.1 bin
neigh_modify        every 5 delay 0 check no
timestep 0.005

compute          1 all msd        

velocity        all create 1073.0 87287 dist gaussian

run              0

thermo           5000

thermo_style     custom step etotal temp c_1[4]
thermo_modify    flush yes

dump             1 all custom 100000 dump.* id type x y z
dump             2 all cfg 100000 a*.cfg id type xs ys zs
dump_modify        1 element Na1 Cl2

fix              1 all npt temp 1073 1073 4 aniso 0 0 4

run              500000

unfix            1

fix              1 all nvt temp 1073 1073 0.1 drag 0.2

run              500000
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5Â¥2012-12-09 21:28:05
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3Â¥: Originally posted by Bessel at 2012-12-08 04:58:17
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http://lammps.sandia.gov/doc/minimize.html

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2Â¥: Originally posted by jiaoyixiong at 2012-12-07 14:04:29
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zh1987hs: ½ð±Ò+3, лл 2012-12-12 11:02:20
ÒýÓûØÌû:
9Â¥: Originally posted by Bessel at 2012-12-09 22:19:11
create_atoms        1 random 106 16 regbox units box
create_atoms        2 random 106 16 regbox units box

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