1d mono atom phonon dispersion error

[GoogleCodeExporter]

What steps will reproduce the problem?
lmp -in in.Ana

What is the expected output? What do you see instead?
Clean run of lammps. But I get error: Invalid fix style (modify.cpp:678) when I 
run lmp -in in.Ana

What version of the product are you using? On what operating system?
lammps 22 march 2013, max mountain lion

Please provide any additional information below.

Original issue reported on code.google.com by sundarar...@gmail.com on 27 Mar 2013 at 12:50

[GoogleCodeExporter]

This kind of error usually suggests that certain fix was not included in lammps 
when one compiles lammps.
Please check:
http://lammps.sandia.gov/doc/Section_start.html#start_3

Original comment by kon...@gmail.com on 27 Mar 2013 at 3:12

[GoogleCodeExporter]

Thank you for your message. I have followed all the instructions, but still 
can't get it to run. Can you please help me. Thanks

Original comment by sundarar...@gmail.com on 27 Mar 2013 at 4:38

[GoogleCodeExporter]

Please update your lammps to the latest version; fix-phonon is now included in 
lammps. What you need to do now is simply:
1) make yes-user-phonon;
2) make your-platform.

Please let me know if it does not work for you either.

Original comment by kon...@gmail.com on 27 Mar 2013 at 12:37

[GoogleCodeExporter]

Thank you. I have downloaded and installed latest version of lammps 
(lamps-22Mar13) and I could spot USER-PHONON included in the distribution. I 
was able to compile it and run few examples.
With phonon, I still have difficulty. I get the following error when I run lml 
< in.Ana

Scanning data file ...
  1 = max bonds/atom
Reading data file ...
  orthogonal box = (0 -1 -0.0001) to (16 1 0.0001)
  1 by 1 by 1 MPI processor grid
  16 atoms
  16 bonds
Finding 1-2 1-3 1-4 neighbors ...
  2 = max # of 1-2 neighbors
  2 = max # of 1-3 neighbors
  4 = max # of 1-4 neighbors
  6 = max # of special neighbors
ERROR: Invalid fix style (modify.cpp:678)

Thank you for your help,

Original comment by sundarar...@gmail.com on 28 Mar 2013 at 2:23

[GoogleCodeExporter]

Please try the example under lammps: example/USER/phonon; it seems to me that 
the error was issued upon the first fix in the script, possibly due to 
compatibility issue with different lammps versions.

Original comment by kon...@gmail.com on 28 Mar 2013 at 2:28

[GoogleCodeExporter]

Thank you once again. I ran an example from within 
~/examples/USER/phonon/1-1D-mono

Original comment by sundarar...@gmail.com on 28 Mar 2013 at 2:42

[GoogleCodeExporter]

So does it work for you now? If not, please paster your log.lammps here, it 
should has more info than the screen output.

Original comment by kon...@gmail.com on 28 Mar 2013 at 6:10

[GoogleCodeExporter]

Nope it does not work for me. I have annexed the log.lammps.
One thing I noticed is that its prints LAMMPS (11 Jan 2013), although, I 
downloaded the latest version from the LAMMPS website, it said lammps-22Mar13.

LAMMPS (11 Jan 2013)
  using 8 OpenMP thread(s) per MPI task
# 3D simple cubic lattice simulation
dimension   2
boundary    p f p

units          lj
atom_style  bond
atom_modify sort 0 1.
bond_style  harmonic
pair_style  none
communicate single cutoff 2.0

# geometry
read_data   data.pos
  1 = max bonds/atom
  orthogonal box = (0 -1 -0.0001) to (16 1 0.0001)
  1 by 1 by 1 MPI processor grid
  16 atoms
  16 bonds
  2 = max # of 1-2 neighbors
  2 = max # of 1-3 neighbors
  4 = max # of 1-4 neighbors
  6 = max # of special neighbors

#
neighbor 0.5 nsq
neigh_modify delay 0 check no

#Langevin random seed
variable r equal 571101

#Langevin Temperature
variable t equal 0.005

# Langevin Damping variable
variable d equal 0.5

# time step
timestep  0.005

# Create velocities and equilibrate
compute   MyTemp all temp/partial 1 0 0
velocity  all create $t 28711 mom yes rot yes dist gaussian temp MyTemp
velocity  all create 0.0050000000000000001041 28711 mom yes rot yes dist 
gaussian temp MyTemp
velocity  all set NULL 0.0 0.0 units box
#
fix        1 all langevin $t $t $d $r
fix        1 all langevin 0.0050000000000000001041 $t $d $r
fix        1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d 
$r
fix        1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 
$r
fix        1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 
571101
fix_modify 1 temp MyTemp
fix        2 all setforce NULL 0. 0.
fix        3 all nve
fix        4 all phonon 10 50000 500000 map.in phonon sysdim 1
ERROR: Invalid fix style (modify.cpp:678)

Original comment by sundarar...@gmail.com on 28 Mar 2013 at 10:50

[GoogleCodeExporter]

Hello, Wanted to update you.
I did the following within src
1. make clean-all
2. make openmpi

and it works now. I really appreciate your time and effort to help me out. 
thanks

Original comment by sundarar...@gmail.com on 28 Mar 2013 at 11:05

[GoogleCodeExporter]

Great!

Original comment by kon...@gmail.com on 29 Mar 2013 at 4:21

• Changed state: Done