But i downloaded and installed LAMMPS package on 10th sep-2013.
i cannot say anything else but that it works for me:
LAMMPS (19 Sep 2013-ICMS)
# FENE beadspring benchmark
units lj
atom_style bond
special_bonds fene
read_data data.chain
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 1 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
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 1 all msd/nongauss com yes
fix 3 all ave/time 100 5 500 c_1 file msd.dat mode vector
thermo 100
timestep 0.012
run 100
Setting up run ...
Memory usage per processor = 12.4769 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
100 0.9729966 0.4361122 20.507698 22.40326 4.6548819
Loop time of 1.35464 on 1 procs for 100 steps with 32000 atoms
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
From the compute msd/nongauss doc page:
This compute is part of the MISC package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.
Did you install the MISC package?
Steve