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[交流] 【求助】能量与region的设置有如此大的联系吗？

在设置两个任务时，只将region在z方向的长度差了62.816864-62.81682=0.000044，计算的原子数也相同，但能量的结果出现了巨大的差异(738.8918136-501.4444986=237.447315eV)。有可能是什么原因造成的呢？灰常谢谢啦~~~

# LAMMPS Input File for Grain Boundaries
# Mark Tschopp, Dec2009
# This file will generate numerous input files for LAMMPS
# using a large number of grain boundaries

# ---------- Setup Variables ---------------------
variable etol equal 0
variable ftol equal 1.0e-25
variable maxiter equal 10000
variable maxeval equal 100000
variable latparam equal 2.855312
variable minimumenergy equal -4.122435
variable overlapdist equal 0.275
# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic

# ---------- Create Atomistic Structure ---------------------
lattice bcc ${latparam}
region whole block 0 63.20502545 -62.302096515  63.20502545 0.000000 62.816864  units box    ####另一个是region whole block 0 63.20502545 -62.302096515  63.20502545 0.000000 62.81682  units box
create_box 2 whole
region upper block INF INF 0.000000 63.20502545 INF INF units box
lattice bcc ${latparam} orient x  3 1 0 orient y  1 -3 0 orient z  0 0 -1
create_atoms 1 region upper
region lower block INF INF -62.302096515  0.000000 INF INF units box
lattice bcc ${latparam} orient x 3 1 0 orient y  -1 3 0  orient z  0 0 1
create_atoms 1 region lower
#region upper2 block  0 9.0  0.000000 9.0 0 2.8  units box
#region lower2 block  0 9.0  -8.9 0.0  0 2.8 units box
group upper region upper
group lower region lower
# ---------- Define Interatomic Potential ---------------------
pair_style  hybrid/overlay eam/alloy  eam/fs table linear 12001
pair_coeff    * * eam/alloy  pot.fe.eam.fs Fe NULL
pair_coeff    * * eam/fs pot.fehe.eam.fs Fe He
pair_coeff    2 2 table pot.he He_He

neighbor 1.0 bin
neigh_modify every 1 delay 0 check yes
# ---------- Displace atoms and delete overlapping atoms ---------------------
delete_atoms overlap ${overlapdist} lower upper
dump       id all atom  100 lammps.lammpstrj
dump_modify id scale no

# ---------- Run Minimization ---------------------
velocity all create 0.0  87287  rot yes mom yes dist gaussian
fix time all dt/reset 1  1.0e-5 1.0e-3 0.2 units box
thermo 10
fix          1 all nve
min_style cg
minimize ${etol} ${ftol} ${maxiter} ${maxeval}

#----------LXC------------------------------------
mass                1    55.845
mass                2    4.00260
group featoms type 1
group heatoms type 2
variable feec equal 4.012986464
variable heec equal 0.007072256332
variable pe equal pe
variable ec equal pe/atoms
variable nfe equal count(featoms)
variable nhe equal count(heatoms)
variable ef equal ${nfe}*${feec}+${nhe}*${heec}+pe
print "This system contains ${nfe} Fe and ${nhe} He atoms"
print "Pe = ${pe}"
print "Ec = ${ec}"
print "Ef = ${ef}"
############################################################

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