Hi,
I am using ReaxFF in Lammps. I want to fix the z component of the force and velocity on the boundary of the system but the code is not working . can anybody help?
Thanks in advance…
How do you know it's not working?
Also, you should not use fix nvt on "all:
atoms, you should use it on a group
that excludes the atoms you are trying to freeze.
Steve
Hi,
I modified the input file also but still getting this error:
rank 1 in job 1 r1e3cn06.turing.antwerpen.vsc_60440 caused collective abort of all ranks
exit status of rank 1: return code 242
my input file is here can anybody help…
REAX potential for Nitroamines system
…
dimension 3
boundary p p p
units real
atom_style charge
read_data data.FC
group top id >= 17221
group bot id <= 60
group mid subtract all top bot
pair_style reax/c NULL
pair_coeff * * ffield.reax.FC 1 6
neighbor 2. bin
neigh_modify every 10 delay 0 check no
fix 2 mid qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 3 mid temp/berendsen 500.0 500.0 100.0
fix 1 mid nve
thermo_style custom step temp epair etotal press
thermo 100
timestep 0.1
run 50000
unfix 1
unfix 3
fix zero_T top setforce 0.0 0.0 NULL
fix zero_B bot setforce 0.0 0.0 NULL
velocity top set 0.0 0.0 NULL units box
velocity bot set 0.0 0.0 NULL units box
fix 3 mid temp/berendsen 500.0 500.0 100.0
fix 1 mid nve
thermo_style custom step temp epair etotal press
thermo 100
timestep 0.1
dump 5 all xyz 500 dumpnvt.xyz
#dump 6 all custom 500 dumpidtype.dat id type x y z
run 20000
Hi Sandeep,
"fix qeq/reax" should be applied to all. Please try again and see if
you can get rid of the error.
Ray
Hi,
I modified the input file also but still getting this error:
rank 1 in job 1 r1e3cn06.turing.antwerpen.vsc_60440 caused collective
abort of all ranks
exit status of rank 1: return code 242
this is only a followup error message from the MPI library.
there should have been some other error message
before that, that is the real error message.
axel.