Hi All,
I have recently installed a newer version of LAMMPS but for some reasons I get this error when I use fix shake for standard SPC/E model that I tested with earlier version of lammps.
Many thanks,
Sahand
===input===
SPC/E water box benchmark
#------inititalization-------
units real
atom_style full
dimension 3
boundary p p p
#------definition of atom location and region
read_data data.spce
replicate 2 2 5
#-------combined pairwise interaction
pair_style lj/cut/coul/long 9.8 9.8
kspace_style ewald 1.0e-4
#-------SPC definition
pair_coeff 1 1 0.15535 3.166
pair_coeff * 2 0.0000 0.0000
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
special_bonds lj/coul 0.0 0.0 0.5
neighbor 2.0 bin
neigh_modify every 1 delay 10 check yes
thermo_style one
thermo 10
compute peratom all pe/atom
compute keratom all ke/atom
compute pe all reduce sum c_peratom
compute ke all reduce sum c_keratom
thermo_style custom step dt temp pe ke etotal press
velocity all create 300 432567 dist uniform
fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 10.0
timestep 1.0
dump 1 all custom 100 dump.dis_*.cfg id type x y z vx vy vz c_peratom c_
keratom
run 1000
imply NVE
unfix 2 # remove NVT
fix 2 all nve
thermo_style one
thermo 5
thermo_style custom step dt temp pe ke etotal press
timestep 0.50
#dump 1 all custom 100 dump.dis_*.cfg id type x y z vx vy vz c_peratom c_
keratom
thermo_style one
thermo 5
thermo_style custom step dt temp pe ke etotal press
run 1000000
===output===
LAMMPS (16 Mar 2018)
Reading data file …
orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
3 by 4 by 2 MPI processor grid
reading atoms …
4500 atoms
scanning bonds …
2 = max bonds/atom
scanning angles …
1 = max angles/atom
reading bonds …
3000 bonds
reading angles …
1500 angles
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
Replicating atoms …
orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 71.0392 177.262)
2 by 2 by 6 MPI processor grid
90000 atoms
60000 bonds
30000 angles
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
Time spent = 0.160551 secs
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0.5
special bond factors coul: 0 0 0.5
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
ERROR: Unknown fix style shake (…/modify.cpp:893)
Last command: fix 1 all shake 0.0001 20 0 b 1 a 1