24小时热门版块排行榜

返回列表

失火的天堂

新虫 (小有名气)

应助: 2 (幼儿园)
金币: 290.3
帖子: 102
在线: 41.2小时
虫号: 5049678
注册: 2016-09-23
专业: 凝聚态物性I:结构、力学和

[交流] 升温熔化模拟求助，没报错，但也不在计算已有1人参与

我这两天做了一个金属化合物升温的模拟，但是遇到一些问题，下面是in文件，还望高人看看
# in.melt

# --------------------- INITIALIZAITION ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
variable a equal 3.572
variable N equal 88353

# --------------------- ATOM DEFINITION ---------------------
lattice custom ${a} a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0.5 0.5 0 basis 0.5 0 0.5 basis 0 0.5 0.5 basis 0 0 0 &
orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
region mybox sphere 0 0 0 50 units box
create_box 2 mybox
create_atoms 2 box basis 1 1 basis 2 1 basis 3 1 basis 4 2
mass 1 58.69 #Ni
mass 2 26.98 #Al

# --------------------- FORCE FIELDS ------------------------
pair_style eam/alloy
pair_coeff * * NiAl.eam.alloy Ni Al

# --------------------- SETTINGS ----------------------------
neighbor 0.5 bin
neigh_modify every 5 delay 0 check yes
timestep 0.01

min_style cg
minimize 1.0e-12 1.0e-12 1000 1000

velocity all create 275 1234567 dist gaussian
fix 1 all nvt temp 275 275 0.1

thermo_style custom step temp etotal pe ke press
thermo 1000

compute 1 all pe/atom
compute 2 all reduce sum c_1

run 15000

unfix 1
fix 1 all npt temp 275 2000 4 iso 0 0 6 drag 0.2

variable p equal c_2/${N}
variable v equal vol/${N}
fix def1 all print 1000 "${temp} ${p} ${v}" file potential_peratom.txt screen no
dump 1 all atom 1000 dump.melt
run 2000000

回复此楼