hello everybody.
I have to run a MD simulation of radiation damage in which the initial configuration is to be equilibrated at 300K and the equilibrated configuration is to be integrated in NVE. This is my input file
bulk V lattice
units metal
atom_style atomic
lattice bcc 3.09
region box block 0 5 0 5 0 5
boundary p p p
create_box 1 box
create_atoms 1 box
pair_style eam/fs
pair_coeff * * VFe_mm.eam.fs V
fix 1 all nvt 300 300 100
timestep 0.005
run 100
fix 1 all nve
set atom 1 vx 3.56 vy 3.56 vz 3.56
neighbor 0.3 bin
neigh_modify every 1
thermo_modify lost ignore
timestep 0.005
thermo 100
dump out all atom 100 output_3.56_111.xyz
#dump vel all custom 100000 velocity_5.77_111.xyz vx vy vz
run 1000
i am getting the following error. somebody please help me out.
ERROR: Replacing a fix, but new style != old style
2009/7/13 udayagiri sai babu <udayagiri3@…24…>
hello everybody.
I have to run a MD simulation of radiation damage in which the initial configuration is to be equilibrated at 300K and the equilibrated configuration is to be integrated in NVE. This is my input file
bulk V lattice
units metal
atom_style atomic
lattice bcc 3.09
region box block 0 5 0 5 0 5
boundary p p p
create_box 1 box
create_atoms 1 box
pair_style eam/fs
pair_coeff * * VFe_mm.eam.fs V
fix 1 all nvt 300 300 100
timestep 0.005
run 100
fix 1 all nve
set atom 1 vx 3.56 vy 3.56 vz 3.56
neighbor 0.3 bin
neigh_modify every 1
thermo_modify lost ignore
timestep 0.005
thermo 100
dump out all atom 100 output_3.56_111.xyz
#dump vel all custom 100000 velocity_5.77_111.xyz vx vy vz
run 1000
i am getting the following error. somebody please help me out.
ERROR: Replacing a fix, but new style != old style
You can’t issue a different fix command with the same ID as another previously used fix command. You have to use “unfix ID” to cancel the previous style, and then create the new fix.
–AEI