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发表于 2011-4-13 20:35:00 | 显示全部楼层 |阅读模式
本帖最后由 bianjianjun 于 2011-4-13 20:44 编辑
=======================第一个===============================================================
### This lammps-script was used for calculation of melting line (Fe and Al) in work
### Starikov S.V., Stegailov V.V. Premelting of iron and aluminum: implication for
### high-pressure melting curve measurements // Phys. Rev. B., 2009, V. 80, P. 220104(R)
###
### calculation of melting temperature of aluminumat low pressure
dimension3
boundary p p p
unitsmetal
atom_style atomic
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
### T0 - initial temperatura of calculation
### Given temperature ${realT0} devided to 2.2 must be some bigger than expected melting temperature Tm
variable T0 equal 1070
variable realT0 equal ${T0}*2.2
variable Tm equal 950
### x - number of crystal cell in x-direction
### a - lattice constant
### l - size of calculation cell in x-direction
variable x equal 45
variable a equal 4.05
variable l equal $x*$a
latticefcc $a
#latticehcp $a
#latticebcc $a
regionbox block 0 $x 0 15 0 15
create_box 1 box
create_atoms 1 box
mass1 26.98
pair_style eam/alloy
pair_coeff * * /home/user/alcu.foiles.eam.alloy.txt Al
velocity all create ${realT0} 481516
dumpid all cfg 2500 /home/user/dump/al_melt_1.*.cfg id type xs ys zs
dump_modify id element Al
timestep 0.0005
thermo_style custom step temp etotal pe press pxx pyy pzz vol
thermo30
### Equilibration with or without Langevin thermostat
fix1 all nve
#fix2 all langevin ${T0} ${T0} 20 481516
run3000
unfix1
#unfix2
latticesc 1.00
variable d1 equal $l*0.225
variable d2 equal $l*0.275
regiondel block ${d1} ${d2} -10 100 -10 100
delete_atoms region del
variable h equal $l*0.5
regionliquid block -10 $h -10 100 -10 100
groupliquid region liquid
### Creation of two-phase system
fix3 liquid nve
run50000
unfix3
velocity all create ${Tm} 481516
fix4 all nve
run50000
unfix4
#write_restart /home/user/equilibrium.restart
### main calculation
variable len equal $l*0.95
regiontwophase block 5 ${len} -10 100 -10 100
grouptwophase region twophase
fix5 twophase nve
run100000
#write_restart /home/user/end.restart
### The analysis about accuracy of the initial estimation of melting temperature Tm can be perfermed by change of temperature,
### visually observation of phase interface or on the basis of parameter of order [Phys.Rev.B., 2009, V.80, P.220104(R)]
=========================================第二个================================================
#Dynamics of void growth in aluminum melt
#Similar simulations has been performed for Lennard-Jones fluid
#See: A. Yu. Kuksin, G. E. Norman, V. V. Pisarev et al., A kinetic model of fracture of simple liquids, High Temperature 48, 511-517 (2010)
loglog.txt
#coordinates of the centre of the void
variable x0 equal 0
variable y0 equal 0
variable z0 equal 0
unitsmetal
atom_style atomic
pair_style eam/alloy
read_data data.void.in.melt
pair_coeff * * alcu.foiles.eam.alloy.txt Al
neighbor 2.0 bin
neigh_modify every 10 delay 0
#compute the length of the radius vector
variable rad atom sqrt((x-${x0})^2+(y-${y0})^2+(z-${z0})^2)
#compute the radial component of the velocity
#radial component of the velocity can be used to track
#propagation of the compression wave from the void surface
variable rad_vel atom (vx*(x-${x0})+vy*(y-${y0})+vz*(z-${z0}))/v_rad
#compute the average potential energy
#atoms on the void surface have energy > -2.6 eV
computepotent_eng all pe/atom
fixpotent_eng_ave all ave/atom 1 500 500 c_potent_eng
dump1 all cfg 500 growth.*.cfg id type xs ys zs v_rad_vel f_potent_eng_ave
fix1 all nve
thermo_style custom step temp pe ke etotal press
thermo100
timestep 0.001
run5000
===================================第三个======================================
# columnar tethered tri-plate system
unitslj
atom_style bond
read_restart tri.restart.equil
special_bonds 0 1 1
neighbor 0.4 bin
neigh_modify every 1 delay 1
#neigh_modify exclude molecule nano
fix1 nano rigid molecule
fix2 tether nve
fix3 all langevin 1.2 1.2 1.0 904297
thermo100
timestep 0.01
pair_style lj/cut 1.12
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 2 2 1.0 1.0 1.12
pair_coeff 1 2 1.0 1.0 1.12
bond_style fene
bond_coeff 1 30.0 1.5 1.0 1.0
restart1000000 restart
reset_timestep 0
dump1 all atom 10000 tmp.dump.1
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.2
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.3
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.4
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.5
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.6
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.7
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.8
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.9
dump_modify 1 image yes
run1000000
undump1
dump1 all atom 10000 tmp.dump.10
dump_modify 1 image yes
run1000000
====================================第四个==============================
# patchy Buckyball test
unitslj
atom_style bond
read_data data.bucky
neighbor 0.4 bin
neigh_modify every 1 delay 1
mass1 1.0
mass2 1.0
mass3 1.0
pair_style soft 1.12
pair_coeff * * 0.0 0.0 1.12
pair_coeff 3 3 0.0 60.0 7.0
neigh_modify exclude molecule all
#fix1 all nve
fix2 all langevin 1.0 1.0 1.0 904297
fix3 all rigid molecule
thermo100
timestep 0.012
run10000
#run10000
pair_style lj/cut 1.12
pair_coeff * * 1.0 1.0 1.12
pair_coeff * 3 0.0 1.0 1.12
pair_coeff 2 2 1.0 1.0 2.5
dump1 all atom 10000 tmp.dump
dump_modify 1 image yes
fix2 all langevin 0.5 0.5 1.0 904297
run5000000
#fix2 all langevin 0.1 0.1 1.0 904297
#run20000
#fix2 all langevin 0.25 0.25 1.0 904297
#run1000000
#fix2 all langevin 0.05 1.0 1.0 904297
#run50000
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发表于 2011-4-14 15:18:00 | 显示全部楼层
bucuo

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发表于 2011-4-15 17:48:00 | 显示全部楼层
学习了,谢谢!
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发表于 2011-4-15 17:58:00 | 显示全部楼层
辛苦了, 谢谢分享了。
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发表于 2012-8-14 17:09:00 | 显示全部楼层
niubi!
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发表于 2012-8-15 09:21:00 | 显示全部楼层
支持。
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发表于 2013-4-14 16:20:00 | 显示全部楼层
谢谢分享~~辛苦了……
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发表于 2014-4-28 17:09:00 | 显示全部楼层
谢谢

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发表于 2014-4-30 09:15:00 | 显示全部楼层
很好的学习资料。
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发表于 2014-5-3 09:22:00 | 显示全部楼层
好啊!
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