RT，有人是做纯金属升降温的么，求输入脚本学习~~~

没人做相关课题的么，跪求啦~~~

#Al-Al EAM100W
   
unitsmetal
atom_style atomic
boundary p p p
read_data data.eam
pair_style   eam/fs
pair_coeff   * * Al_mm.eam.fs Al
thermo_style customstep temp etotal press vol
velocity  all create 300 82557007 dist gaussian
timestep   0.001
neighbor   2.0 bin
neigh_modify every 1 delay 10 check yes
variable  N equal step
variable  pote equal pe
variable  Etotal equal etotal
variable  T equal temp
variable  Press equal press
variable  V equal vol
compute   3 all pe/atom
compute   4 all ke/atom
compute   5 all coord/atom 3.0
compute   6all temp
############Equalat 300K #################
fix     1 all npt temp 300 300 0.1 iso 0 0 1 drag 0.2
run  500000
dump   1 all custom 500000 Al.500000.txt id typex y z
unfix 1
undump 1
############heat from 300K to 2000K with cooling rate exp(11) #################
fix     extra all print 100 "${N} ${T} ${V} ${pote} ${Etotal} ${Press}" file Energy.txt
dump    11 all custom 100000AlAl*.txt id type x y z
fix        11 all npt temp 300 2000 0.01 iso 0 0 50 drag 0.2
restart   100000 temp*.restart
run     2200000
unfix   11

#Al-Al EAM100W
   
unitsmetal
atom_style atomic
boundary p p p
read_data data.eam
pair_style   eam/fs
pair_coeff   * * Al_mm.eam.fs Al
thermo_style customstep temp etotal press vol
velocity  all create 300 82557007 dist gaussian
timestep   0.001
neighbor   2.0 bin
neigh_modify every 1 delay 10 check yes
variable  N equal step
variable  pote equal pe
variable  Etotal equal etotal
variable  T equal temp
variable  Press equal press
variable  V equal vol
compute   3 all pe/atom
compute   4 all ke/atom
compute   5 all coord/atom 3.0
compute   6all temp
############Equalat 300K #################
fix     1 all npt temp 300 300 0.1 iso 0 0 1 drag 0.2
run  500000
dump   1 all custom 500000 Al.500000.txt id typex y z
unfix 1
undump 1
############heat from 300K to 2000K #################
fix     extra all print 100 "${N} ${T} ${V} ${pote} ${Etotal} ${Press}" file Energy.txt
dump    11 all custom 100000AlAl*.txt id type x y z
fix        11 all npt temp 300 2000 0.01 iso 0 0 50 drag 0.2
restart   100000 temp*.restart
run     2200000
unfix   11

#Al-Al EAM100W
   
unitsmetal
atom_style atomic
boundary p p p
read_data data.eam
pair_style   eam/fs
pair_coeff   * * Al_mm.eam.fs Al
thermo_style custom...
moyunfei8899 发表于 2014-2-25 11:49
可以稍微再问下么，fix npt里面的tdamp和pdamp两个值应该怎样设置哦，现在设置不同的tdamp值会对后面体系产生较大影响，那设这个值有什么标准么