Dear Axel,
Thanks for your rapid reply. As you suggested, I recompiled the latest LAMMPS development version--14May16.
Then I used it to run the same MD simulation, but I got the error "p0: not enough space for bonds! total=1652504570
allocated=2500", then I changed some different parameters of fix-gcmc command, but it didn't work. How can I
solve this problem?
Enclosed are some files to run the simulation. My input script is:
units real
dimension 3
boundary p p p
atom_style charge
read_data data.pd43cluster
mass 1 1.0000
mass 2 106.400
region pd sphere 50.0 50.0 50.0 20.0 side in
group pd region pd
neighbor 2 bin
neigh_modify every 1 delay 0 check yes
timestep 0.1
pair_style reax/c lmp_control safezone 1.6 mincap 100
pair_coeff * * ffield.reax.PdH H Pd
fix 4 all qeq/reax 1 0.0 10.0 1e-6 reax/c
min_style cg
minimize 1.0e-6 1.0e-6 100000 100000
fix 1 all nve
fix 2 all temp/berendsen 300.0 300.0 100
fix 1 all nve
fix 2 all temp/berendsen 300.0 300.0 100
#fix 2 all temp/rescale 100 1250.0 1250.0 1.0 1.0
run 5000
unfix 1
unfix 2
reset_timestep 0
compute_modify thermo_temp dynamic yes
fix 3 all nvt temp 300.0 300.0 100
fix 5 pd gcmc 20 2 2 1 370687 300.0 -2.5 0.01 region pd
thermo_style custom step atoms temp epair etotal press f_5[1] f_5[2] f_5[3] f_5[4] f_5[5] f_5[6]
thermo 100
dump 1 all cfg 1000 dump.*.cfg mass type xs ys zs
run 50000
Does it logically make sense in my script? Thank you for your help!
Best Regards,
Sen Zhang
Dear Lammps-users:
Recently I'm trying to use fix-gcmc command to simulate the
absorption of H2 on Pd cluster withthe Reaxff potential. But after only a few hundred steps I encountered
the
error: "bondchk failed", thenaccording to the lammps users mailing list I tried a few methods to
avoid the error, but finally I cameto the same error no matter which method I tried.
The methods I have tried are as follows:
1. Change the value of neighbor command;
2. Add the mincap and safezone keyword and change their values in the
pair_style reax/c command;3. Change the parameters of fix-gcmc command, such as N, X, M, random
seed and chemical potential;4. Add fix-NVT command to combine GCMC with MD or not;
5. Change the size of the initial system.
The lammps version I used is 10Aug 2015, and my operating system is
Redhat CentOS 6.5. Enclosed
there is one important method missing in this list: try with the latest development version (14 May 2016 at the time of this writing).
there have been significant improvements to bother reax/c and fix gcmc since last summer.
are the input script and the data file. I have checked the input
script for weeks, but I still can't figure out
please note that these are useless without the matching reax force field file.
axel.
data.pd43cluster (2.45 KB)
ffield.reax.PdH (6.17 KB)
lmp_control (1020 Bytes)