Dear all,
I am getting ERROR: Invalid fix style (modify.cpp:647) while running SMD (Fix smd) using following input. I want to steer an oligomer over a mineral surface. Please guide me how can I remove this error
(1) Initialization
units real
dimension 3
boundary p p p
newton on
atom_style full
#processors 2 2 2
kspace_style pppm 1.0e-6
pair_style lj/class2/coul/long 12.0
#kspace_modify mesh 0 0 0 order 5 gewald 0 slab 3.0
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
(2) Atom definition
read_data data.lammps05
group oligo id 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389
read_restart name_of_the_restart_file
(3) Settings
neighbor 2.0 bin
special_bonds lj/coul 0.0 0.0 1.0
(4) Minimization: con.grad. (cg)/steep.desc. (sd, somewt. more stable)
thermo 500
dump 0 all atom 100 min_data.class2
minimize 0.0001 0.000001 500 10000
undump 0
reset_timestep 0
(5) Dynamics
timestep 1.0
velocity all create 298.15 4928459 rot yes dist uniform
fix 1 all npt temp 298.15 298.15 100 iso 0.0 0.0 1000.0
fix 2 oligo smd cvel 1.0 -0.0001 tether NULL NULL 10.0 0.0
thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press pxx pyy pzz pxy pxz pyz
#thermo_modify window 200
thermo 10
#restart 25000 pre_data.restart
dump 1 all atom 5000 pre_arc_data.class2
dump_modify 1 image yes scale yes flush yes
dump 2 all dcd 5000 pre_traj_data.dcd
run 1000
undump 1
undump 2
unfix 1
unfix 2
reset_timestep 0
Regards,
Tariq Jamil