Binary gas problem with fix gcmc

Hi all

I am trying to adsorp a mixed CO2-CH4 gas mixture to a ZIF-8 structure using gcmc fix.
While everything works fine when gases are alone, “Segmentation fault (core dumped)” error comes up when i try with two different gases.

I tried this with both latest stable (1Feb) and latest development (8Apr) versions of lammps and nothing changes. The error comes up either i use a single processor or i try to use multiple processors. I use Trappe model for CO2 and an united atom model for CH4. Grouping them together didn’t work either.

The thing is that, if i decrease the amounts of gcmc moves (insertions and rotations) the job goes on for a while (and some adsorption occurs) yet eventually the error comes up. Here is a simple input which regenarates the problem and data file is attached.

INPUT FILE

matrimidnew1CO2

clear
units real
boundary p p p
atom_style full

#FORCE FIELD

pair_style lj/cut/coul/long 16.5
kspace_style ewald 1.0e-4
#special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0
special_bonds amber
bond_style harmonic
angle_style harmonic
dihedral_style charmm

neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes one 500000 page 100000000

read_data ZIF8_cagecharges_CO2CH4.data

#GROUP

group CO2 molecule 2
group CH4 molecule 3

neighbor 2.0 bin

#COMPUTE

#compute myTemp mobile temp

compute_modify thermo_temp dynamic yes
thermo_style custom step atoms ebond emol temp
thermo 1

#minimize 1.0e-2 1.0e-1 100 1000

#velocity all create 308.0 4928459 rot yes dist gaussian

fix 3 CO2 gcmc 1 400 400 2 29494 308.0 -10.0 0.5 molecule yes maxangle 5 pressure 5.0

fix 4 CH4 gcmc 1 400 400 3 29494 308.0 -10.0 0.5 molecule yes maxangle 5 pressure 5.0

dump 1 all custom 1 ZIF8CO2CH4.lammpstrj id type q

run 10000000

ZIF8_cagecharges_CO2CH4.data (693 KB)

Hi all

I am trying to adsorp a mixed CO2-CH4 gas mixture to a ZIF-8 structure using
gcmc fix.
While everything works fine when gases are alone, "Segmentation fault (core
dumped)" error comes up when i try with two different gases.

have you looked at the "Restrictions" section in the documentation?

http://lammps.sandia.gov/doc/fix_gcmc.html