This is my input script…
FENE beadspring benchmark
units lj
atom_style bond
special_bonds fene
read_data data.chain
neighbor 0.4 bin
neigh_modify every 1 delay 1
bond_style fene
bond_coeff 1 30.0 1.5 1.0 1.0
pair_style lj/cut 1.12
pair_modify shift yes
pair_coeff 1 1 1.0 1.0 1.12
fix 1 all nve
fix 2 all langevin 1.0 1.0 10.0 904297
#compute mMSD all msd com yes
compute NGP all msd/nongauss com yes
compute mRDF all rdf 100
#fix 3 all ave/time 100 5 500 c_mMSD file msd.dat mode vector
fix 4 all ave/time 100 5 500 c_mRDF file rdf.dat mode vector
fix 5 all ave/time 100 5 500 c_NGP file ngp.dat mode vector
#dump 1 all atom 100 dump.chain
#dump 1 all image 1000 image.*.jpg type type &
axes yes 0.8 0.02 view 60 -30
thermo 100
timestep 0.012
run 100000
This is my command for running LAMMPS … mpirun -np 2 lmp_linux < in.chain1
and the error is like …
LAMMPS (10 Sep 2013)
Scanning data file …
1 = max bonds/atom
Reading data file …
orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
1 by 1 by 2 MPI processor grid
32000 atoms
32000 velocities
31680 bonds
Finding 1-2 1-3 1-4 neighbors …
2 = max # of 1-2 neighbors
2 = max # of special neighbors
ERROR: Invalid compute style (…/modify.cpp:857)