Bondchk failed with gcmc

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1

Dear Lammps-users:

Recently I’m trying to use fix-gcmc command to simulate the absorption of H2 on Pd cluster with

the Reaxff potential. But after only a few hundred steps I encountered the error: “bondchk failed”, then

according to the lammps users mailing list I tried a few methods to avoid the error, but finally I came

to 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

are the input script and the data file. I have checked the input script for weeks, but I still can’t figure out

the above error. I would appreciate it if anyone could give some hints to me. Thank you!

Sincerely,

Sen Zhang

in.pd (1.02 KB)

data.pd43cluster (4.04 KB)

2

Dear Lammps-users:

      Recently I'm trying to use fix-gcmc command to simulate the absorption
of H2 on Pd cluster with

the Reaxff potential. But after only a few hundred steps I encountered the
error: "bondchk failed", then

according to the lammps users mailing list I tried a few methods to avoid
the error, but finally I came

to 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.