Dear Lammps users,
I have a question with respect to fix qeq/comb. I have a system containing CO2 and uranium metal. I have used COMB potential for uranium and LJ for CO2 using pair_style hybrid. Based on the lammps documentation one needs to use fix qeq/comb along with COMB pair style.
(Uranium does not have any charges or in other words it is zero).
Now anytime this keyword is on my job dies without any error but if I turn it off it will work. I would appreciate any suggestions and comments. Below please find input file and output file. I have attached the data file as well.
units metal
atom_style full
dimension 3
boundary p p p
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
kspace_style ewald 0.000001
read_restart u-metal-pure-co2-nvt-360.rst2
pair_style hybrid lj/cut/coul/long 10.0 comb
pair_coeff * * comb ffield.comb U NULL NULL
pair_coeff 1 2*3 none
pair_coeff 2 2 lj/cut/coul/long 0.056 2.757
pair_coeff 3 3 lj/cut/coul/long 0.16 3.033
pair_coeff 2 3 lj/cut/coul/long 0.066 2.895 10.0
neighbor 0.5 bin
#neigh_modify every 1 delay 1 check yes
timestep 0.2
group u_metal type 1
group co2 type 2 3
fix SHAKE co2 shake 0.0001 20 0 b 1
fix NVT all nvt temp 355. 345. 100. nreset 100
fix QEq u_metal qeq/comb 100 0.0001
thermo_style custom step temp press pe ke etotal enthalpy vol pxx pyy pzz
thermo 10
#dump coords1 all custom 25000 u-metal-pure-co2-345.lammpstrj id type q x y z
#dump_modify coords1 sort id
#restart 1000 u-metal-pure-co2-nvt-345.rst1 u-metal-pure-co2-nvt-345.rst2
run 1000000
Output file:
LAMMPS (15 May 2015)
Reading restart file …
restart file = 15 May 2015, LAMMPS = 15 May 2015
WARNING: Restart file used different # of processors (…/read_restart.cpp:705)
orthogonal box = (0 0 0) to (50 40 61)
4 by 2 by 4 MPI processor grid
6904 atoms
2064 bonds
1032 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
Reading potential file ffield.comb with DATE: 2011-02-22
Pair COMB:
generating Coulomb integral lookup table …
element[1] = U , z = 0.679131 will not apply over-coordination correction …
3808 atoms in group u_metal
3096 atoms in group co2
Finding SHAKE clusters …
0 = # of size 2 clusters
1032 = # of size 3 clusters
0 = # of size 4 clusters
0 = # of frozen angles
Resetting global state of Fix NVT Style nvt from restart file info
Ewald initialization …
G vector (1/distance) = 0.356462
estimated absolute RMS force accuracy = 1.61606e-05
estimated relative force accuracy = 1.12229e-06
KSpace vectors: actual max1d max3d = 19599 25 66325
kxmax kymax kzmax = 21 17 25
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (…/pair.cpp:211)
Neighbor list info …
4 neighbor list requests
update every 1 steps, delay 10 steps, check yes
master list distance cutoff = 12.5
Setting up run …
Memory usage per processor = 18.8664 Mbytes
Step Temp Press PotEng KinEng TotEng Enthalpy Volume Pxx Pyy Pzz
201000 390.80354 -1012331.3 -42168.485 7239.9227 -34928.562 -1836113.9 122000 -995747.99 -943652.62 -1097593.4
Application 8844165 exit codes: 139
Application 8844165 exit signals: Killed
Application 8844165 resources: utime ~3s, stime ~7s, Rss ~28576, inblocks ~18995, outblocks ~48289
u-metal-pure-co2-nvt-345.rst2.data (916 KB)