ERROR: Incorrect args for pair coefficients (src/KSPACE/pair_lj_long_coul_long.cpp:196)

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1

I get the following error:
ERROR: Incorrect args for pair coefficients (src/KSPACE/pair_lj_long_coul_long.cpp:196)
Last command: read_data step3_input.data

I have the following input file:

echo screen
variable dcdfreq index 5000
variable outputname index step5_production
variable inputname index step4.1_equilibration

units real
boundary p p p

newton off
pair_style lj/long/coul/long long off 10
pair_modify mix arithmetic
kspace_style pppm 1e-6
kspace_modify force/disp/real 0.0001
kspace_modify force/disp/kspace 0.002

atom_style full
bond_style harmonic
angle_style charmm
dihedral_style charmm
special_bonds lj/coul 0.0 0.0 1.0
improper_style harmonic
timestep 2

read_data step3_input.data

variable laststep file {inputname}.dump** **next laststep** **read_dump {inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native

neighbor 2 bin
neigh_modify delay 5 every 1

fix 2 all npt temp 310.15 310.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0

thermo {dcdfreq}** **thermo_style custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol ** **dump 1 all dcd {dcdfreq} {outputname}.dcd** **dump_modify 1 unwrap yes** **dump 2 all custom {dcdfreq} {outputname}.dump id type x y z vx vy vz ix iy iz** **dump_modify 2 append no** **write_data {outputname}.data

reset_timestep 0
run 50000

And a part of my data file:

** 1819 atoms**
** 1221 bonds**
** 642 angles**
** 95 dihedrals**
** 1 impropers**

** 11 atom types**
** 12 bond types**
** 22 angle types**
** 41 dihedral types**
** 1 improper types**

** -13.5000 13.5000 xlo xhi**
** -13.5000 13.5000 ylo yhi**
** -13.5000 13.5000 zlo zhi**

Masses

** 1 1.008 # HGA1**
** 2 1.008 # HGA2**
** 3 1.008 # HGP1**
** 4 1.008 # HT**
** 5 12.011 # CG2O2**
** 6 12.011 # CG301**
** 7 12.011 # CG311**
** 8 12.011 # CG321**
** 9 15.999 # OG2D1**
** 10 15.999 # OG311**
** 11 15.999 # OT**

Pair Coeffs

** 1 0.04500000000000 2.38760856461611 0.04500000000000 2.38760856461611 # HGA1**
** 2 0.03500000000000 2.38760856461611 0.03500000000000 2.38760856461611 # HGA2**
** 3 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HGP1**
** 4 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HT**
** 5 0.09800000000000 3.02905564167715 0.09800000000000 3.02905564167715 # CG2O2**
** 6 0.03200000000000 3.56359487256136 0.01000000000000 3.38541512893329 # CG301**
** 7 0.03200000000000 3.56359487256136 0.01000000000000 3.38541512893329 # CG311**
** 8 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CG321**
** 9 0.12000000000000 3.02905564167715 0.12000000000000 2.49451641079295 # OG2D1**
** 10 0.19210000000000 3.14487247503540 0.19210000000000 3.14487247503540 # OG311**
** 11 0.15210000000000 3.15057422683150 0.15210000000000 3.15057422683150 # OT**

…

I would be grateful if you could tell me what the error is in one of the two files.

2

These two lines already provide the answer to your question.

  • the problem is in the data file
  • the number or content or format of the pair coefficient data in that file does not conform to the requirements of the pair style you are using.
1 Like
3

hello, do you find what is the error in your data base? I have the same error.

4

Not a data base, but the documentation is the place to look up the correct syntax for commands.

I very much doubt that you have the exact same error. At best, it is similar. But if you want more specific help than an RTFM reminder, you have to provide more specific information.