Dear Lammps Community,
I want to simulate bars under unaxial tension and control temperature with Nose-Hoover thermostat. The boundaries of the simulation box are defined as non-periodic and shrink-wrapped.But “fix nvt” cannot be used on a non-periodic dimension.
How to control the temperature of the simulation box of which the boundaries is non-periodic with Nose-Hoover thermostat in Lammps?
Thanks for your time
Dear Lammps Community,
I want to simulate bars under unaxial tension and control temperature with Nose-Hoover thermostat. The boundaries of the simulation box are defined as non-periodic and shrink-wrapped.But “fix nvt” cannot be used on a non-periodic dimension.
Why not?
boundary p s s
units metal
atom_style atomic
neighbor 1.0 bin
neigh_modify delay 1 check yes
lattice fcc 3.61
Lattice spacing in x,y,z = 3.61 3.61 3.61
region mybox block 0 150 0 100 0 50
create_box 1 mybox
Created orthogonal box = (0 0 0) to (541.5 361 180.5)
6 by 4 by 2 MPI processor grid
create_atoms 1 region mybox
Created 3045150 atoms
pair_style eam
pair_coeff * * Cu_u3.eam
region 1 block INF 5 INF INF INF INF
group left region 1
111656 atoms in group left
region 2 block 145 INF INF INF INF INF
group right region 2
101505 atoms in group right
group boundary union left right
213161 atoms in group boundary
group mobile subtract all left
2933494 atoms in group mobile
compute p all pressure thermo_temp
variable pressx equal c_p[1]
variable pressy equal c_p[2]
variable pressz equal c_p[3]
thermo_style custom step temp etotal ke pe lx ly lz press pxx pyy pzz
dump 1 all cfg 1000 atom*.cfg mass type xs ys zs
dump_modify 1 element Cu
run 0
WARNING: No fixes defined, atoms won’t move (…/verlet.cpp:55)
Memory usage per processor = 22.8228 Mbytes
Step Temp TotEng KinEng PotEng Lx Ly Lz Press Pxx Pyy Pzz
0 0 -10732041 0 -10732041 541.5 361.0722 180.5361 3528.7047 2835.3373 3533.2986 4217.4783
Loop time of 6.13183e-05 on 48 procs for 0 steps with 3045150 atoms
Pair time () = 0 (0)
Neigh time () = 0 (0)
Comm time () = 0 (0)
Outpt time () = 0 (0)
Other time (%) = 6.13183e-05 (100)
Nlocal: 63440.6 ave 65025 max 62500 min
Histogram: 18 0 0 0 24 0 0 0 0 6
Nghost: 21973.9 ave 25223 max 19356 min
Histogram: 12 0 12 0 0 6 0 12 0 6
Neighs: 2.4309e+06 ave 2.48726e+06 max 2.38346e+06 min
Histogram: 10 2 2 10 6 6 0 0 2 10
Total # of neighbors = 116683350
Ave neighs/atom = 38.3178
Neighbor list builds = 0
Dangerous builds = 0
velocity boundary set 0.0 0.0 0.0
fix 1 left setforce 0.0 NULL NULL
fix 2 all npt temp 300 300 1.0 iso 0 0 1 drag 1
ERROR: Cannot use fix nvt/npt/nph on a non-periodic dimension (…/fix_nh.cpp:353)
Can you guide me how to fix the error?
Thank you for your time!
This input uses fix npt, not fix nvt.
Of course it makes no sense to couple a barostat to a non-periodic dimension.
That has nothing to do with thermostats.
Axel