Dear All
I installed the latest lammps version 1Feb-2014 in serial and also installed the sub packages KSPACE ,MOLECULE and RIGID in accordance with the needs of the simulation.
The input script is :
dimension 3
units real
boundary p p p
kspace_style ewald 1.0e-4
kspace_modify order 3
atom_style full
pair_style lj/cut/coul/long 15.0
bond_style harmonic
angle_style harmonic
pair_modify mix arithmetic
newton off
read_data water-256.data
group oxy type 1
group hyd type 2
group wtr type 1 2
neighbor 3.0 bin
neigh_modify delay 0 every 1 one 6000
minimize 1.0e-4 1.0e-6 100 1000
fix 1 wtr shake 0.0001 20 0 t 1 2 a 1 b 1
fix 2 all nvt temp 300.0 300.0 100.0
timestep 1.00
region myRegion block 25.0 25.0 25.0 30.0 30.0 30.0 units box
group mine dynamic all region myRegion every 100
thermo 10000
thermo_style custom step pe ke etotal temp press vol
restart 50000 z.restart
dump 2 all custom 10 z1.output.dump id type x y z
dump 3 all custom 10 z2.output.dump id type fx fy fz
run 1000000
However my input script still shows error with the
Finding SHAKE clusters …
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
256 = # of frozen angles
Illegal group command(…/group.cpp:418).
If someone may lead me to the errors of mine I would be highly obliged.
Dear All
I installed the latest lammps version 1Feb-2014 in serial and also installed
the sub packages KSPACE ,MOLECULE and RIGID in accordance with the needs of
the simulation.
the 1Feb 2014 version is *not* the latest version and the dynamic
groups feature was introduced only in the 8Feb2014 version as detailed
here: http://lammps.sandia.gov/bug.html
Dear Sir
I installed the lammps 8-Feb 2014 and added the sub packages KSPACE,MOLECULE and RIGID to the package.
I continue to get the error " ERROR: Invalid fix style (…/modify.cpp:714)"when I invoke dynamic group style in the input script.
However if I remove the same the simulation runs smoothly.
The input script is
dimension 3
units real
boundary p p p
kspace_style ewald 1.0e-4
kspace_modify order 3
atom_style full
pair_style lj/cut/coul/long 15.0
bond_style harmonic
angle_style harmonic
pair_modify mix arithmetic
read_data data.lammps256
group oxy type 1
group hyd type 2
group wtr type 1 2
region myRegion block 10.0 10.0 10.0 11.0 11.0 11.0 units box
group abc dynamic all region myRegion every 100
neighbor 3.0 bin
neigh_modify delay 0 every 1 one 6000
#minimize 1.0e-4 1.0e-6 100 1000
fix 1 wtr shake 0.0001 20 0 a 1 b 1 t 1 2
fix 2 all nvt temp 300.0 300.0 100.0
timestep 1.00
thermo 10000
thermo_style custom step pe ke etotal temp press vol
restart 50000 z.restart
dump 2 all custom 10 z1.output.dump id type x y z
dump 3 all custom 10 z2.output.dump id type fx fy fz
run 1000000
Please let me know the error.
Dear Sir
I installed the lammps 8-Feb 2014 and added the sub packages KSPACE,MOLECULE
why on earth would you do such a thing and not install the latest
version instead?
You can easily see what command is generating
the error if you run with the -echo screen option.
Steve