regarding compute msd/nongauss style

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)

Why don’t you run a -help to see if you have USER-MISC package installed?

Ray

where is the output of lmp_linux -help ?
that would remove all doubts.

your input works fine for me. are you by any chance confusing the MISC
package with the USER-MISC package?

axel.