Hi, with last stable LAMMPS version LAMMPS (12 Dec 2018)I performed a combinated nvt+gcmc simulation in a cube box, with good results.
Now using a zeolite as matrix the simulation remains blocked for many hours without writing anything.
I think it’s a bug because in my previous simulation I had over 400 atoms and I did the simulation in just under an hour.
#GCMC Argon 87K isotherm 0-1.1 in ITQ-29
units real
atom_style full
boundary p p p
#variables
variable spacing equal 1.0
variable l equal 23.706300
variable aveGCMCex equal 5 #100
variable aveGCMCmov equal 5 #100
variable vel_seed equal 981983
variable Temp equal 87
variable mu equal -77.7
variable drTrasl equal 1
variable tfac equal 3.0/3.0 # (3 trans + 0 rot)/(3 trans)
variable Nrun equal 20 # 1500000
variable nstep equal 5 # 100
variable Nave equal {Nrun}/10
variable Nf equal {Nrun}/1
variable Ne equal 1
variable Nr equal {Nf}/{Ne}
variable Ndump equal {Nrun}/1
variable tstep equal 0.001
variable T equal temp
variable Rgas equal 0.08314459848 # L*bar*K-1*mol-1
variable A3_2_L equal 1e-27 # Angstrom^3 in Liter
variable ArgonMoleMass equal 39.9480 # /(g/mol)
variable nAvog equal 6.0221415e23 # Avogadro's number
variable ArgonAtomMass equal ({ArgonMoleMass}/{nAvog}) # /(g/atom)
variable mol equal atoms/{nAvog}
variable ITQ29vol equal 13322.7
variable ITQ29rho equal 1.43783 # g/cm^3
variable ITQ29Vsp equal 0.695492513 # (ITQ29rho^-1) cm^3/g
variable Ptot equal press
variable P1 equal 0.1 # bar
variable gamma1 equal 1.0
variable P2 equal 0.2 # bar
variable gamma2 equal 1.0
variable P3 equal 0.3 # bar
variable gamma3 equal 1.0
variable P4 equal 0.4 # bar
variable gamma4 equal 1.0
variable P5 equal 0.5 # bar
variable gamma5 equal 1.0
variable P6 equal 0.6 # bar
variable gamma6 equal 1.0
variable P7 equal 0.7 # bar
variable gamma7 equal 1.0
variable P8 equal 0.8 # bar
variable gamma8 equal 1.0
variable P9 equal 0.9 # bar
variable gamma9 equal 1.0
variable P10 equal 1.0 # bar
variable gamma10 equal 1.0
variable P11 equal 1.1 # bar
variable gamma11 equal 1.0
pair_style hybrid/overlay lj/cut 20.00 lj/cut/coul/long 20.00
bond_style harmonic
angle_style fourier
dihedral_style harmonic
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes page 800000 one 80000
pair_modify tail yes mix arithmetic
special_bonds lj/coul 0.0 0.0 1.0
box tilt large
read_data data.ITQ-29_2Ar
change_box all ortho
dielectric 1.0
kspace_style ewald 0.000001
region
region zone1 block 0 {l} 0 {l} 0 ${l}
create atoms
create_atoms 3 random 7 ${vel_seed} NULL
group
group Ars type 3
group ITQ29 type 1 2
pair coeff
pair_coeff 3 3 lj/cut 0.270400 3.800100 # J.Chem.TheoryComput.2017, 13, 1756−1768
pair_coeff 2 2 lj/cut/coul/long 0.155600 2.832600 # J.Chem.TheoryComput.2017, 13, 1756−1768
pair_coeff 1 2 lj/cut/coul/long 0.102500 2.913400 # J.Chem.TheoryComput.2017, 13, 1756−1768
pair_coeff 1 1 lj/cut/coul/long 0.113400 2.852200 # J.Chem.TheoryComput.2017, 13, 1756−1768
pair_coeff 2 3 lj/cut/coul/long 0.124300 3.850300 # J.Chem.TheoryComput.2017, 13, 1756−1768
pair_coeff 1 3 lj/cut/coul/long 0.120700 3.877800 # J.Chem.TheoryComput.2017, 13, 1756−1768
run_style verlet
fix ITQ-29
fix freezeITQ29 ITQ29 setforce 0 0 0
Minimization Step
min_style cg
min_modify line quadratic
minimize 1.0e-6 1.0e-6 100000 100000
reset_timestep 0
output variables
#variable rho_mol_L equal ((atoms/vol)/{nAvog})*1.0e27
#variable rho_cm3_g equal ((atoms/(vol*1e-24)/{nAvog})(${ITQ29Vsp})(22.4))*1000
variable rho_cm3_g equal (atoms/(vol)
velocity
velocity Ars create {Temp} {vel_seed} sum yes dist uniform
nvt
compute mdtemp Ars temp
compute_modify mdtemp dynamic/dof yes
fix Arsnvt Ars nvt temp {Temp} {Temp} 10
fix_modify Arsnvt temp mdtemp
thermo_style custom step vol atoms v_rho_cm3_g press c_mdtemp
gcmc 1
fix Arsgcmc1 Ars gcmc {nstep} {aveGCMCex} {aveGCMCmov} 3 {vel_seed} {Temp} {mu} {drTrasl} pressure {P1} fugacity_coeff {gamma1} tfac_insert {tfac} group Ars full_energy
compute average density (cm^3/g)
fix rho_Ave Ars ave/time 1 {Nrun} {Nrun} v_rho_cm3_g file rho_cm3_g_ave_${P1}.log ave running
#compute average temp
fix temp_Ave Ars ave/time 1 {Nrun} {Nrun} c_mdtemp file temp_ave_${P1}.log ave running
#compute average all_press
fix press_Ave Ars ave/time 1 {Nrun} {Nrun} v_Ptot file allpress_ave_${P1}.log ave running
thermo_style custom step vol atoms density v_rho_cm3_g press c_mdtemp
thermo 10
timestep {tstep}
run {Nrun}
unfix Arsgcmc1
unfix Arsnvt
regards
Alberto