Hi Lammps Users,
I have been trying to run a simulation of two liquid films with vapour filling the space between the two. I am trying to use the hybrid gcmc/nvt approach for the simulation. I was able to simulate a single phase film with fix nvt and fix gcmc using dynamic/dof to account for the addition/loss of atoms when using gcmc.
However, when I am trying to do it across the three regions, I get a lost atoms error. Following is the input script I am using-
atom_style atomic
units lj
boundary p p p
region box block 0 15 0 15 0 22 units box
create_box 1 box
lattice fcc 0.7
region box1 block 0 15 0 15 0 8 units box
create_atoms 1 region box1
region box2 block 0 15 0 15 14 22 units box
create_atoms 1 region box2
region box3 block 0 15 0 15 8 14 units box
create_atoms 1 random 90 2873 box3
group phase1 region box1
group phase2 region box2
group phase3 region box3
mass 1 1.0
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 5
Fixes
compute mdtemp1 phase1 temp
compute_modify mdtemp1 dynamic/dof yes
fix mdnvt1 phase1 nvt temp 0.99 0.99 $(100*dt)
fix_modify mdnvt1 temp mdtemp1
fix 1 phase1 gcmc 100 10 20 1 635422 0.99 -3.0 0.15
compute mdtemp2 phase2 temp
compute_modify mdtemp2 dynamic/dof yes
fix mdnvt2 phase2 nvt temp 0.99 0.99 $(100*dt)
fix_modify mdnvt2 temp mdtemp2
fix 2 phase2 gcmc 100 10 20 1 423663 0.99 -3.0 0.15
compute mdtemp3 phase3 temp
compute_modify mdtemp3 dynamic/dof yes
fix mdnvt3 phase3 nvt temp 0.99 0.99 $(100*dt)
fix_modify mdnvt3 temp mdtemp3
fix 3 phase3 gcmc 100 10 20 1 498292 0.99 -3.0 0.15
dump 1 all atom 35000 films.out
thermo 200
thermo_style custom elapsed atoms density press temp
timestep 0.001
run 35000
The error I get says the following-
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (15.000000 15.000000 22.000000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 1.7878071 1.7878071 1.7878071 Created 1301 atoms create_atoms CPU = 0.003 seconds Created 1301 atoms create_atoms CPU = 0.001 seconds Lattice spacing in x,y,z = 3.6840315 3.6840315 3.6840315 Created 121 atoms create_atoms CPU = 0.000 seconds 1301 atoms in group phase1 1301 atoms in group phase2 121 atoms in group phase3 WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1428) WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1428) WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1428) Neighbor list info … update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 11 11 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run … Unit style : lj Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.382 | 4.382 | 4.382 Mbytes Elapsed Atoms Density Press Temp 0 2723 0.55010101 738925.86 0 ERROR: Lost atoms: original 2714 current 2666 (src/thermo.cpp:427) Last command: run 35000
Any help would be appreciated.
-Aaditya Joshi
Graduate Research Asst.
Purdue University