I am having a problem running my simulation. I am trying to equilibrate the system at 300K followed by annealing to 1000K and back to 300. When I run each for 5 time steps,it works fine… But when I enter the actual required time steps (~50000), It get stuck without even one timestep increment. What could be the problem?
#-----------------------EQUILIBRATE SYSTEM---------------------------
timestep 0.25
fix freeze base setforce 0.0 0.0 0.0
velocity all create 300.0 30102015 dist gaussian
velocity base set 0.0 0.0 0.0 units box
dump equi all atom ${dump} result_equi.lammpstrj
fix ensemble g_upper npt temp 300.0 300.0 10.0 iso 1.0 1.0 100.0
run 5
unfix ensemble
fix ensemble g_upper npt temp 300.0 1000.0 10.0 iso 1.0 1.0 100.0
run 56000
unfix ensemble
fix ensemble g_upper npt temp 1000.0 300.0 10.0 iso 1.0 1.0 100.0
run 56000
thermo 1
compute gra_temp g_upper temp
thermo_style custom step temp c_gra_temp
unfix ensemble
undump equi
reset_timestep 0
write_restart restart.mpiio
Thank you
log.lammps (3.8 KB)
Your “thermo 1” is defined later than the run commands, which means a default value of “thermo 0” will be used. What this then does is explained on the doc page: http://lammps.sandia.gov/doc/thermo.html
Ray
Hello, I had asked this question a while back. However, I am getting stuck at another point. I tried changing the position of ‘thermo’ command but I still can’t see any of the values until the first run is done.
#Input file
clear
echo both
#--------------------------INITIALISATION-------------------------------
units real
dimension 3
boundary p p p
atom_style charge
read_data graphene.dat
#neigh_modify every 10 delay 0 check no
#--------------------------SET POTENTIAL--------------------------------
pair_style reax/c NULL checkqeq yes
pair_coeff * * ffield.reax C N
fix qeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#--------------------------MINIMISE SYSETEM-------------------------
dump min all atom 150 result_min.lammpstrj
minimize 1.0e-7 1.0e-9 100000 100000
undump min
reset_timestep 0
#-----------------------EQUILIBRATE SYSTEM---------------------------
timestep 0.25
dump equi all atom 500 result_equi.lammpstrj
thermo 300
thermo_style custom step temp etotal spcpu
velocity all create 300.0 4928459 rot yes dist gaussian
fix ensemble all npt temp 300.0 677.0 10.0 iso 1.0 1.0 100.0
run 100000
unfix ensemble
fix ensemble all npt temp 677.0 677.0 10.0 iso 1.0 1.0 100.0
run 60000
undump equi
write_restart restart.mpiio
Thankyou for your help.
Have you tried using “thermo_modify flush yes” ?