Non-numeric box dimensions - simulation unstable

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1

Hi LAMMPS users ,

Recently I changed my LAMMPS version to lammps-10Feb15 , after that I get " Non-numeric box dimensions - simulation unstable " error !

I did not have this kind of errors before with old versions of LAMMPS and with same data and input files that I use !

please let me know what the problem is .

Thanks a lot .

Best ,
saeed.

1 Like
2

Hi LAMMPS users ,

Recently I changed my LAMMPS version to lammps-10Feb15 , after that I get " Non-numeric box dimensions - simulation unstable " error !

I did not have this kind of errors before with old versions of LAMMPS and with same data and input files that I use !

please let me know what the problem is .

It has to be a problem with your input. That it worked with an older version means nothing. It could have been simply because of a bug that got fixed since.

3

Please let us know what your data and input files are, else we can’t help you. It might be related to this: http://lammps.sandia.gov/threads/msg51360.html

4

Hi ,

I have attached data file with this Email.I made it by moltemplate !

this is a part of my input :

units real
dimension 3
boundary p p p
echo both
newton on
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_style lj/cut/coul/long 12.0 12.0

kspace_style pppm 1.0e-5 #like particle-mesh Ewald(PME)

neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
group C60 type 1
group SPC type 2 3
thermo 1000
thermo_style custom step temp press vol etotal density
thermo_modify norm no flush yes
fix 1 SPC shake 1.0e-4 500 1000 a 3 b 2
velocity all create 1.0 12345689 dist uniform

reset_timestep 0
thermo 200
fix 2 C60 rigid/npt molecule temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0
fix 4 SPC npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0

timestep 2.0

dump m1 all image 500 img-*.ppm type type zoom 2

run 100000

Thanks .
Best ,
Saeed .

data.Martini_dihedral (307 KB)

5

Hi ,

I have attached data file with this Email.
I made it by moltemplate !

this is a part of my input :

   units real
   dimension 3
   boundary p p p
   echo both
   newton on
   atom_style full
   bond_style harmonic
   angle_style harmonic
   dihedral_style opls
   pair_style lj/cut/coul/long 12.0 12.0
   kspace_style pppm 1.0e-5 #like particle-mesh Ewald(PME)

   neighbor 2.0 bin
   neigh_modify delay 0 every 1 check yes
   group C60 type 1
   group SPC type 2 3
   thermo 1000
   thermo_style custom step temp press vol etotal density
   thermo_modify norm no flush yes
   fix 1 SPC shake 1.0e-4 500 1000 a 3 b 2
   velocity all create 1.0 12345689 dist uniform

reset_timestep 0
thermo 200
fix 2 C60 rigid/npt molecule temp 300.0 300.0 100.0 iso 1.0 1.0
1000.0
fix 4 SPC npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0
timestep 2.0

here is the problem. you have two fixes that are changing the box.
this is an error.

axel.